{"id":"https://openalex.org/W4205914258","doi":"https://doi.org/10.1109/mcse.2022.3141714","title":"Portable Acceleration of Materials Modeling Software: CASTEP, GPUs, and OpenACC","display_name":"Portable Acceleration of Materials Modeling Software: CASTEP, GPUs, and OpenACC","publication_year":2022,"publication_date":"2022-01-01","ids":{"openalex":"https://openalex.org/W4205914258","doi":"https://doi.org/10.1109/mcse.2022.3141714"},"language":"en","primary_location":{"id":"doi:10.1109/mcse.2022.3141714","is_oa":true,"landing_page_url":"https://doi.org/10.1109/mcse.2022.3141714","pdf_url":"https://ieeexplore.ieee.org/ielx7/5992/9734766/09676479.pdf","source":{"id":"https://openalex.org/S107923245","display_name":"Computing in Science & Engineering","issn_l":"1521-9615","issn":["1521-9615","1558-366X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320061","host_organization_name":"AIP Publishing","host_organization_lineage":["https://openalex.org/P4310320061","https://openalex.org/P4310320257"],"host_organization_lineage_names":["AIP Publishing","American Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computing in Science & Engineering","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://ieeexplore.ieee.org/ielx7/5992/9734766/09676479.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5015932921","display_name":"Matthew R. Smith","orcid":"https://orcid.org/0000-0002-1597-4620"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Matthew Smith","raw_affiliation_strings":["University of Cambridge, Cambridge, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Cambridge, Cambridge, U.K","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091737956","display_name":"Arjen Tamerus","orcid":"https://orcid.org/0000-0001-7907-4384"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Arjen Tamerus","raw_affiliation_strings":["University of Cambridge, Cambridge, U.K"],"raw_orcid":"https://orcid.org/0000-0001-7907-4384","affiliations":[{"raw_affiliation_string":"University of Cambridge, Cambridge, U.K","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5054271881","display_name":"P. J. Hasnip","orcid":"https://orcid.org/0000-0002-4314-4093"},"institutions":[{"id":"https://openalex.org/I52099693","display_name":"University of York","ror":"https://ror.org/04m01e293","country_code":"GB","type":"education","lineage":["https://openalex.org/I52099693"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Phil Hasnip","raw_affiliation_strings":["University of York, York, U.K"],"raw_orcid":"https://orcid.org/0000-0002-4314-4093","affiliations":[{"raw_affiliation_string":"University of York, York, U.K","institution_ids":["https://openalex.org/I52099693"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5015932921"],"corresponding_institution_ids":["https://openalex.org/I241749"],"apc_list":null,"apc_paid":null,"fwci":2.5407,"has_fulltext":true,"cited_by_count":15,"citation_normalized_percentile":{"value":0.87853475,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"24","issue":"1","first_page":"46","last_page":"55"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10413","display_name":"High-pressure geophysics and materials","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1908","display_name":"Geophysics"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10413","display_name":"High-pressure geophysics and materials","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1908","display_name":"Geophysics"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12613","display_name":"X-ray Diffraction in Crystallography","score":0.9991000294685364,"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"}},{"id":"https://openalex.org/T11242","display_name":"Nuclear Materials and Properties","score":0.9987000226974487,"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/castep","display_name":"CASTEP","score":0.9566438794136047},{"id":"https://openalex.org/keywords/acceleration","display_name":"Acceleration","score":0.668048620223999},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6598684787750244},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.5325934290885925},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.39217180013656616},{"id":"https://openalex.org/keywords/operating-system","display_name":"Operating system","score":0.2943536043167114},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.11773368716239929},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.05875825881958008}],"concepts":[{"id":"https://openalex.org/C145788326","wikidata":"https://www.wikidata.org/wiki/Q5008880","display_name":"CASTEP","level":3,"score":0.9566438794136047},{"id":"https://openalex.org/C117896860","wikidata":"https://www.wikidata.org/wiki/Q11376","display_name":"Acceleration","level":2,"score":0.668048620223999},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6598684787750244},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.5325934290885925},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.39217180013656616},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.2943536043167114},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.11773368716239929},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.05875825881958008},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1109/mcse.2022.3141714","is_oa":true,"landing_page_url":"https://doi.org/10.1109/mcse.2022.3141714","pdf_url":"https://ieeexplore.ieee.org/ielx7/5992/9734766/09676479.pdf","source":{"id":"https://openalex.org/S107923245","display_name":"Computing in Science & Engineering","issn_l":"1521-9615","issn":["1521-9615","1558-366X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320061","host_organization_name":"AIP Publishing","host_organization_lineage":["https://openalex.org/P4310320061","https://openalex.org/P4310320257"],"host_organization_lineage_names":["AIP Publishing","American Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computing in Science & Engineering","raw_type":"journal-article"},{"id":"pmh:oai:eprints.whiterose.ac.uk:185650","is_oa":true,"landing_page_url":"https://orcid.org/0000-0002-4314-4093>","pdf_url":"https://eprints.whiterose.ac.uk/id/eprint/185650/1/Portable_Acceleration_of_Materials_Modeling_Software_CASTEP_GPUs_and_OpenACC.pdf","source":{"id":"https://openalex.org/S4306400854","display_name":"White Rose Research Online (University of Leeds, The University of Sheffield, University of York)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2800616092","host_organization_name":"White Rose University Consortium","host_organization_lineage":["https://openalex.org/I2800616092"],"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":"PeerReviewed"},{"id":"pmh:oai:osti.gov:1854977","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1854977","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"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":null},{"id":"pmh:oai:osti.gov:1854978","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1854978","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"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":null}],"best_oa_location":{"id":"doi:10.1109/mcse.2022.3141714","is_oa":true,"landing_page_url":"https://doi.org/10.1109/mcse.2022.3141714","pdf_url":"https://ieeexplore.ieee.org/ielx7/5992/9734766/09676479.pdf","source":{"id":"https://openalex.org/S107923245","display_name":"Computing in Science & Engineering","issn_l":"1521-9615","issn":["1521-9615","1558-366X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320061","host_organization_name":"AIP Publishing","host_organization_lineage":["https://openalex.org/P4310320061","https://openalex.org/P4310320257"],"host_organization_lineage_names":["AIP Publishing","American Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computing in Science & Engineering","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/9","score":0.5699999928474426,"display_name":"Industry, innovation and infrastructure"}],"awards":[{"id":"https://openalex.org/G1489425746","display_name":null,"funder_award_id":"DE-AC05-00OR22725","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G1645119126","display_name":null,"funder_award_id":"AC05-00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G1719536385","display_name":null,"funder_award_id":"DE-AC05-00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G2465893628","display_name":"Peta-5: A National Facility for Petascale Data Intensive Computation and Analytics","funder_award_id":"EP/P020259/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G2710676938","display_name":"Northern Intensive Computing Environment","funder_award_id":"EP/T022167/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G358276009","display_name":null,"funder_award_id":"EP/P020259","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G3811150210","display_name":"Materials and Molecular Modelling (MMM) Exascale Design and Development Working Group (DDWG)","funder_award_id":"EP/V001256/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G4069894743","display_name":"EPSRC Centre for Doctoral Training in Computational Methods for Materials Science","funder_award_id":"EP/L015552/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G4423657506","display_name":null,"funder_award_id":"AC05-00OR22725","funder_id":"https://openalex.org/F4320338287","funder_display_name":"Oak Ridge National Laboratory"},{"id":"https://openalex.org/G5013011063","display_name":null,"funder_award_id":"EP/R025770/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G5258663329","display_name":null,"funder_award_id":"EP/P020259/","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G5368029276","display_name":null,"funder_award_id":"EP/P020259/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G6661763476","display_name":null,"funder_award_id":"EP/P020259/1","funder_id":"https://openalex.org/F4320320273","funder_display_name":"University of Cambridge"},{"id":"https://openalex.org/G675320460","display_name":null,"funder_award_id":"DE-AC05-00OR22725","funder_id":"https://openalex.org/F4320338287","funder_display_name":"Oak Ridge National Laboratory"},{"id":"https://openalex.org/G7186599013","display_name":null,"funder_award_id":"under Contract DE-AC05-00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G7995982022","display_name":null,"funder_award_id":"DE-AC05","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G8269158468","display_name":null,"funder_award_id":"AC05-00OR22725","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G8563644579","display_name":"York: Transforming Research-Oriented Software Engineering","funder_award_id":"EP/R025770/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G8906985441","display_name":null,"funder_award_id":"00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"}],"funders":[{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"},{"id":"https://openalex.org/F4320309480","display_name":"Nvidia","ror":"https://ror.org/03jdj4y14"},{"id":"https://openalex.org/F4320312927","display_name":"Dell EMC","ror":"https://ror.org/05rejmm18"},{"id":"https://openalex.org/F4320320273","display_name":"University of Cambridge","ror":"https://ror.org/013meh722"},{"id":"https://openalex.org/F4320320342","display_name":"University of Sheffield","ror":"https://ror.org/05krs5044"},{"id":"https://openalex.org/F4320332359","display_name":"Office of Science","ror":"https://ror.org/00mmn6b08"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"},{"id":"https://openalex.org/F4320338287","display_name":"Oak Ridge National Laboratory","ror":"https://ror.org/01qz5mb56"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4205914258.pdf","grobid_xml":"https://content.openalex.org/works/W4205914258.grobid-xml"},"referenced_works_count":4,"referenced_works":["https://openalex.org/W2155173831","https://openalex.org/W2159752439","https://openalex.org/W2230728100","https://openalex.org/W2292646695"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2951752218","https://openalex.org/W2159752439","https://openalex.org/W1980872112","https://openalex.org/W2272391327","https://openalex.org/W2022844135","https://openalex.org/W2003834608","https://openalex.org/W2149263892"],"abstract_inverted_index":{"In":[0],"this":[1],"article,":[2],"we":[3],"present":[4],"work":[5],"to":[6,14],"port":[7,46],"the":[8,22,36,40,45],"CASTEP":[9,41],"first-principles":[10],"materials":[11,64],"modeling":[12],"program":[13],"accelerators":[15],"using":[16,66],"open":[17],"accelerator":[18],"(OpenACC).":[19],"We":[20],"discuss":[21],"challenges":[23],"and":[24,35],"opportunities":[25],"presented":[26],"by":[27],"graphical":[28],"processing":[29],"units":[30],"(GPU)":[31],"architectures":[32],"in":[33,39],"particular,":[34],"approach":[37],"taken":[38],"OpenACC":[42],"port.":[43],"Whilst":[44],"is":[47],"still":[48],"under":[49],"active":[50],"development,":[51],"early":[52],"performance":[53],"results":[54],"show":[55],"that":[56],"significant":[57],"speed-ups":[58,71],"may":[59],"be":[60],"gained,":[61],"particularly":[62],"for":[63],"simulations":[65],"so-called":[67],"\u201cnonlocal":[68],"functionals,\u201d":[69],"where":[70],"can":[72],"exceed":[73],"a":[74],"factor":[75],"of":[76],"ten.":[77]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2}],"updated_date":"2026-06-10T14:10:52.464848","created_date":"2025-10-10T00:00:00"}