{"id":"https://openalex.org/W4407376404","doi":"https://doi.org/10.1109/tc.2025.3540646","title":"29-Billion Atoms Molecular Dynamics Simulation With Ab Initio Accuracy on 35 Million Cores of\u00a0New Sunway Supercomputer","display_name":"29-Billion Atoms Molecular Dynamics Simulation With Ab Initio Accuracy on 35 Million Cores of\u00a0New Sunway Supercomputer","publication_year":2025,"publication_date":"2025-02-11","ids":{"openalex":"https://openalex.org/W4407376404","doi":"https://doi.org/10.1109/tc.2025.3540646"},"language":"en","primary_location":{"id":"doi:10.1109/tc.2025.3540646","is_oa":false,"landing_page_url":"https://doi.org/10.1109/tc.2025.3540646","pdf_url":null,"source":{"id":"https://openalex.org/S157670870","display_name":"IEEE Transactions on Computers","issn_l":"0018-9340","issn":["0018-9340","1557-9956","2326-3814"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319808","host_organization_name":"Institute of Electrical and Electronics Engineers","host_organization_lineage":["https://openalex.org/P4310319808"],"host_organization_lineage_names":["Institute of Electrical and Electronics Engineers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE Transactions on Computers","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100333854","display_name":"Xun Wang","orcid":"https://orcid.org/0000-0002-2741-433X"},"institutions":[{"id":"https://openalex.org/I4210162190","display_name":"China University of Petroleum, East China","ror":"https://ror.org/05gbn2817","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210162190"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Xun Wang","raw_affiliation_strings":["Department of Computer Science and Technology, Shandong Key Laboratory of Intelligent Oil &amp; Gas Industrial Software, China University of Petroleum (East China), Qingdao, Shandong, China","Department of Computer Science and Technology, China University of Petroleum, Qingdao, Shandong, China"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Technology, Shandong Key Laboratory of Intelligent Oil &amp; Gas Industrial Software, China University of Petroleum (East China), Qingdao, Shandong, China","institution_ids":["https://openalex.org/I4210162190"]},{"raw_affiliation_string":"Department of Computer Science and Technology, China University of Petroleum, Qingdao, Shandong, China","institution_ids":["https://openalex.org/I4210162190"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061578352","display_name":"Xiangyu Meng","orcid":"https://orcid.org/0000-0001-5696-3090"},"institutions":[{"id":"https://openalex.org/I4210162190","display_name":"China University of Petroleum, East China","ror":"https://ror.org/05gbn2817","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210162190"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiangyu Meng","raw_affiliation_strings":["Department of Computer Science and Technology, Shandong Key Laboratory of Intelligent Oil &amp; Gas Industrial Software, China University of Petroleum (East China), Qingdao, Shandong, China","Department of Computer Science and Technology, China University of Petroleum, Qingdao, Shandong, China"],"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Technology, Shandong Key Laboratory of Intelligent Oil &amp; Gas Industrial Software, China University of Petroleum (East China), Qingdao, Shandong, China","institution_ids":["https://openalex.org/I4210162190"]},{"raw_affiliation_string":"Department of Computer Science and Technology, China University of Petroleum, Qingdao, Shandong, China","institution_ids":["https://openalex.org/I4210162190"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007580762","display_name":"Zhuoqiang Guo","orcid":"https://orcid.org/0000-0001-9418-3861"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210090176","display_name":"Institute of Computing Technology","ror":"https://ror.org/0090r4d87","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210090176"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhuoqiang Guo","raw_affiliation_strings":["State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences, Beijing, China"],"affiliations":[{"raw_affiliation_string":"State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences, Beijing, China","institution_ids":["https://openalex.org/I4210090176","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Mingzhen Li","orcid":"https://orcid.org/0000-0002-4115-9072"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210090176","display_name":"Institute of Computing Technology","ror":"https://ror.org/0090r4d87","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210090176"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mingzhen Li","raw_affiliation_strings":["School of Computer Science and Technology, University of Science and Technology of China, Hefei, China","State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences, Beijing, China"],"affiliations":[{"raw_affiliation_string":"School of Computer Science and Technology, University of Science and Technology of China, Hefei, China","institution_ids":["https://openalex.org/I126520041"]},{"raw_affiliation_string":"State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences, Beijing, China","institution_ids":["https://openalex.org/I4210090176","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Lijun Liu","orcid":"https://orcid.org/0000-0002-7278-775X"},"institutions":[{"id":"https://openalex.org/I98285908","display_name":"The University of Osaka","ror":"https://ror.org/035t8zc32","country_code":"JP","type":"education","lineage":["https://openalex.org/I98285908"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Lijun Liu","raw_affiliation_strings":["Department of Mechanical Engineering, Osaka University, Suita, Osaka, Japan","Department of Mechanical Engineering, Osaka University, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Mechanical Engineering, Osaka University, Suita, Osaka, Japan","institution_ids":["https://openalex.org/I98285908"]},{"raw_affiliation_string":"Department of Mechanical Engineering, Osaka University, Japan","institution_ids":["https://openalex.org/I98285908"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012756325","display_name":"Mingfan Li","orcid":"https://orcid.org/0000-0002-1079-3126"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210090176","display_name":"Institute of Computing Technology","ror":"https://ror.org/0090r4d87","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210090176"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mingfan Li","raw_affiliation_strings":["School of Computer Science and Technology, University of Science and Technology of China, Hefei, China","State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences, Beijing, China"],"affiliations":[{"raw_affiliation_string":"School of Computer Science and Technology, University of Science and Technology of China, Hefei, China","institution_ids":["https://openalex.org/I126520041"]},{"raw_affiliation_string":"State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences, Beijing, China","institution_ids":["https://openalex.org/I4210090176","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Qian Xiao","orcid":"https://orcid.org/0009-0009-4961-6483"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Qian Xiao","raw_affiliation_strings":["School of Computer Science and Technology, University of Science and Technology of China, Hefei, China"],"affiliations":[{"raw_affiliation_string":"School of Computer Science and Technology, University of Science and Technology of China, Hefei, China","institution_ids":["https://openalex.org/I126520041"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Tong Zhao","orcid":"https://orcid.org/0000-0002-2511-0172"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210090176","display_name":"Institute of Computing Technology","ror":"https://ror.org/0090r4d87","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210090176"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Tong Zhao","raw_affiliation_strings":["State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences, Beijing, China"],"affiliations":[{"raw_affiliation_string":"State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences, Beijing, China","institution_ids":["https://openalex.org/I4210090176","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101738013","display_name":"Ninghui Sun","orcid":"https://orcid.org/0000-0002-1953-1392"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210090176","display_name":"Institute of Computing Technology","ror":"https://ror.org/0090r4d87","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210090176"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ninghui Sun","raw_affiliation_strings":["State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences, Beijing, China"],"affiliations":[{"raw_affiliation_string":"State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences, Beijing, China","institution_ids":["https://openalex.org/I4210090176","https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090321450","display_name":"Guangming Tan","orcid":null},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210090176","display_name":"Institute of Computing Technology","ror":"https://ror.org/0090r4d87","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210090176"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Guangming Tan","raw_affiliation_strings":["State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences, Beijing, China"],"affiliations":[{"raw_affiliation_string":"State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences, Beijing, China","institution_ids":["https://openalex.org/I4210090176","https://openalex.org/I19820366"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101648065","display_name":"Weile Jia","orcid":"https://orcid.org/0000-0001-8539-8326"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210090176","display_name":"Institute of Computing Technology","ror":"https://ror.org/0090r4d87","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210090176"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Weile Jia","raw_affiliation_strings":["State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences, Beijing, China"],"affiliations":[{"raw_affiliation_string":"State Key Lab of Processors, Institute of Computing Technology, Chinese Academy of Sciences, Beijing, China","institution_ids":["https://openalex.org/I4210090176","https://openalex.org/I19820366"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":11,"corresponding_author_ids":["https://openalex.org/A5100333854"],"corresponding_institution_ids":["https://openalex.org/I4210162190"],"apc_list":null,"apc_paid":null,"fwci":8.8816,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.98120206,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"74","issue":"5","first_page":"1634","last_page":"1648"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11216","display_name":"Radiation Detection and Scintillator Technologies","score":0.657800018787384,"subfield":{"id":"https://openalex.org/subfields/3108","display_name":"Radiation"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11216","display_name":"Radiation Detection and Scintillator Technologies","score":0.657800018787384,"subfield":{"id":"https://openalex.org/subfields/3108","display_name":"Radiation"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10054","display_name":"Parallel Computing and Optimization Techniques","score":0.6086999773979187,"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/T10093","display_name":"Nuclear physics research studies","score":0.5995000004768372,"subfield":{"id":"https://openalex.org/subfields/3106","display_name":"Nuclear and High Energy Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/supercomputer","display_name":"Supercomputer","score":0.9288286566734314},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.6671135425567627},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.5371127724647522},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5079470276832581},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.47159039974212646},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.258886456489563},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.18380454182624817}],"concepts":[{"id":"https://openalex.org/C83283714","wikidata":"https://www.wikidata.org/wiki/Q121117","display_name":"Supercomputer","level":2,"score":0.9288286566734314},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.6671135425567627},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.5371127724647522},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5079470276832581},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.47159039974212646},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.258886456489563},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.18380454182624817}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1109/tc.2025.3540646","is_oa":false,"landing_page_url":"https://doi.org/10.1109/tc.2025.3540646","pdf_url":null,"source":{"id":"https://openalex.org/S157670870","display_name":"IEEE Transactions on Computers","issn_l":"0018-9340","issn":["0018-9340","1557-9956","2326-3814"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319808","host_organization_name":"Institute of Electrical and Electronics Engineers","host_organization_lineage":["https://openalex.org/P4310319808"],"host_organization_lineage_names":["Institute of Electrical and Electronics Engineers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"IEEE Transactions on Computers","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","score":0.4300000071525574,"id":"https://metadata.un.org/sdg/7"}],"awards":[{"id":"https://openalex.org/G1575492544","display_name":null,"funder_award_id":"T2125013","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2712050775","display_name":null,"funder_award_id":"92270206","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2825222754","display_name":null,"funder_award_id":"61972380","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3766403581","display_name":null,"funder_award_id":"62372435","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5832729736","display_name":null,"funder_award_id":"62032023","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6059194225","display_name":null,"funder_award_id":"61972416","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6353136887","display_name":null,"funder_award_id":"2021YFA1000103-3","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"},{"id":"https://openalex.org/G6721297356","display_name":null,"funder_award_id":"61972377","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7422609337","display_name":null,"funder_award_id":"ZR2022LZH009","funder_id":"https://openalex.org/F4320324174","funder_display_name":"Natural Science Foundation of Shandong Province"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320324174","display_name":"Natural Science Foundation of Shandong Province","ror":null},{"id":"https://openalex.org/F4320335777","display_name":"National Key Research and Development Program of China","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W1552285602","https://openalex.org/W2025444507","https://openalex.org/W2030976617","https://openalex.org/W2040182267","https://openalex.org/W2092812252","https://openalex.org/W2099789148","https://openalex.org/W2119731448","https://openalex.org/W2134048650","https://openalex.org/W2147415793","https://openalex.org/W2147993766","https://openalex.org/W2153882824","https://openalex.org/W2155155530","https://openalex.org/W2230728100","https://openalex.org/W2726670313","https://openalex.org/W2742127985","https://openalex.org/W2760917849","https://openalex.org/W2768213699","https://openalex.org/W2775708988","https://openalex.org/W2914218087","https://openalex.org/W2923693308","https://openalex.org/W2944649260","https://openalex.org/W2985776732","https://openalex.org/W3003966510","https://openalex.org/W3006005697","https://openalex.org/W3013247086","https://openalex.org/W3104742625","https://openalex.org/W3126533621","https://openalex.org/W3126679164","https://openalex.org/W3132277775","https://openalex.org/W3133931590","https://openalex.org/W3141927472","https://openalex.org/W3201073812","https://openalex.org/W3208078891","https://openalex.org/W4220914069","https://openalex.org/W4225405705","https://openalex.org/W4293731110","https://openalex.org/W4319662713","https://openalex.org/W4321636692","https://openalex.org/W4387350702","https://openalex.org/W4388697929","https://openalex.org/W4392796931","https://openalex.org/W4394729483","https://openalex.org/W6803697405"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2384867379","https://openalex.org/W4400094300","https://openalex.org/W2329539859","https://openalex.org/W1599154403","https://openalex.org/W1582436825","https://openalex.org/W1996803181","https://openalex.org/W2979588510"],"abstract_inverted_index":{"Physical":[0],"phenomena":[1],"such":[2,240],"as":[3,241],"bond":[4],"breaking":[5],"and":[6,23,49,61,90,224,251,254],"phase":[7],"transitions":[8],"require":[9],"molecular":[10,35,41],"dynamics":[11,36,42],"(MD)":[12],"with":[13,54,114,212],"<i>ab":[14,55],"initio</i>":[15,56],"accuracy,":[16],"involving":[17],"up":[18],"to":[19,71,83,101,126,156],"billions":[20],"of":[21,52,77,107,131,163,208,216,246],"atoms":[22,192],"over":[24,115],"nanosecond":[25],"timescales.":[26],"Previous":[27],"state-of-the-art":[28,229],"work":[29],"has":[30],"demonstrated":[31],"that":[32],"neural":[33],"network":[34],"(NNMD)":[37],"like":[38],"deep":[39],"potential":[40,76],"(DeePMD),":[43],"can":[44,188],"successfully":[45],"extend":[46],"the":[47,65,74,78,99,103,108,112,128,132,141,158,164,183,195,209,233,243],"temporal":[48],"spatial":[50],"scales":[51],"MD":[53,113],"accuracy":[57],"on":[58,182,198],"both":[59],"ARM":[60],"GPU":[62],"platforms.":[63],"However,":[64],"DeePMD-kit":[66,100,153,169],"package":[67],"is":[68,220],"currently":[69],"unable":[70],"fully":[72],"exploit":[73,127],"computational":[75],"new":[79,109,133,165,184],"Sunway":[80],"supercomputer":[81],"due":[82],"its":[84],"unique":[85],"many-core":[86],"architecture,":[87],"memory":[88],"hierarchy,":[89],"low":[91,159],"precision":[92,150,160],"capability.":[93],"In":[94],"this":[95],"paper,":[96],"we":[97,136,145],"re-design":[98],"harness":[102],"massive":[104,129],"computing":[105,161,204],"power":[106,162],"Sunway,":[110],"enabling":[111],"ten":[116],"billion":[117,191],"atoms.":[118],"We":[119],"first":[120],"design":[121,146],"a":[122,147,213],"large-scale":[123],"parallelization":[124],"scheme":[125],"parallelism":[130],"Sunway.":[134,166,185],"Then":[135],"devise":[137],"specialized":[138],"optimizations":[139],"for":[140,152,177,194,235],"time-consuming":[142],"operators.":[143],"Finally,":[144],"novel":[148],"mixed":[149],"method":[151],"customized":[154],"operators":[155],"leverage":[157],"The":[167],"optimized":[168],"achieves":[170],"67.6":[171],"/":[172,179],"56.5":[173],"<inline-formula><tex-math":[174],"notation=\"LaTeX\">$\\boldsymbol{\\times}$</tex-math></inline-formula>":[175,222,226],"speedup":[176],"water":[178,196],"copper":[180],"systems":[181],"Meanwhile,":[186],"it":[187],"perform":[189],"29":[190],"simulation":[193],"system":[197],"35":[199],"million":[200],"cores":[201],"(i.e.,":[202],"90,000":[203],"nodes,":[205],"around":[206],"84%":[207],"whole":[210],"supercomputer)":[211],"peak":[214],"performance":[215],"57.1":[217],"PFLOPs,":[218],"which":[219],"7.9<inline-formula><tex-math":[221],"bigger":[223],"1.2<inline-formula><tex-math":[225],"faster":[227],"than":[228],"results.":[230],"This":[231],"paves":[232],"way":[234],"investigating":[236],"more":[237],"realistic":[238],"scenarios,":[239],"studying":[242],"mechanical":[244],"properties":[245],"metals,":[247],"semiconductor":[248],"devices,":[249],"batteries,":[250],"other":[252],"materials":[253],"physical":[255],"systems.":[256]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":3}],"updated_date":"2026-04-11T08:14:18.477133","created_date":"2025-10-10T00:00:00"}