{"updated":"2025-01-19T14:58:41.706808+00:00","metadata":{"_oai":{"id":"oai:ipsj.ixsq.nii.ac.jp:00218950","sets":["1164:2240:10902:10971"]},"path":["10971"],"owner":"44499","recid":"218950","title":["「富岳」における密度汎関数法計算ソフトウェアCP2Kの高速化"],"pubdate":{"attribute_name":"公開日","attribute_value":"2022-07-20"},"_buckets":{"deposit":"3c4483f1-5cfb-4578-9643-87cccfaba28d"},"_deposit":{"id":"218950","pid":{"type":"depid","value":"218950","revision_id":0},"owners":[44499],"status":"published","created_by":44499},"item_title":"「富岳」における密度汎関数法計算ソフトウェアCP2Kの高速化","author_link":["570438","570439","570440"],"item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"「富岳」における密度汎関数法計算ソフトウェアCP2Kの高速化"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"富岳","subitem_subject_scheme":"Other"}]},"item_type_id":"4","publish_date":"2022-07-20","item_4_text_3":{"attribute_name":"著者所属","attribute_value_mlt":[{"subitem_text_value":"富士通株式会社"},{"subitem_text_value":"富士通株式会社"},{"subitem_text_value":"富士通株式会社"}]},"item_4_text_4":{"attribute_name":"著者所属(英)","attribute_value_mlt":[{"subitem_text_value":"Fujitsu Limited","subitem_text_language":"en"},{"subitem_text_value":"Fujitsu Limited","subitem_text_language":"en"},{"subitem_text_value":"Fujitsu Limited","subitem_text_language":"en"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"jpn"}]},"item_publisher":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"情報処理学会","subitem_publisher_language":"ja"}]},"publish_status":"0","weko_shared_id":-1,"item_file_price":{"attribute_name":"Billing file","attribute_type":"file","attribute_value_mlt":[{"url":{"url":"https://ipsj.ixsq.nii.ac.jp/record/218950/files/IPSJ-HPC22185012.pdf","label":"IPSJ-HPC22185012.pdf"},"date":[{"dateType":"Available","dateValue":"2024-07-20"}],"format":"application/pdf","billing":["billing_file"],"filename":"IPSJ-HPC22185012.pdf","filesize":[{"value":"1.2 MB"}],"mimetype":"application/pdf","priceinfo":[{"tax":["include_tax"],"price":"660","billingrole":"5"},{"tax":["include_tax"],"price":"330","billingrole":"6"},{"tax":["include_tax"],"price":"0","billingrole":"14"},{"tax":["include_tax"],"price":"0","billingrole":"44"}],"accessrole":"open_date","version_id":"75b19a96-f46b-433d-a52f-0fe5666b87c2","displaytype":"detail","licensetype":"license_note","license_note":"Copyright (c) 2022 by the Information Processing Society of Japan"}]},"item_4_creator_5":{"attribute_name":"著者名","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"大山, 洋介"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"本田, 巧"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"白幡, 晃一"}],"nameIdentifiers":[{}]}]},"item_4_source_id_9":{"attribute_name":"書誌レコードID","attribute_value_mlt":[{"subitem_source_identifier":"AN10463942","subitem_source_identifier_type":"NCID"}]},"item_4_textarea_12":{"attribute_name":"Notice","attribute_value_mlt":[{"subitem_textarea_value":"SIG Technical Reports are nonrefereed and hence may later appear in any journals, conferences, symposia, etc."}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourceuri":"http://purl.org/coar/resource_type/c_18gh","resourcetype":"technical report"}]},"item_4_source_id_11":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"2188-8841","subitem_source_identifier_type":"ISSN"}]},"item_4_description_7":{"attribute_name":"論文抄録","attribute_value_mlt":[{"subitem_description":"密度汎関数理論（Density Functional Theory, DFT）は原子集団のエネルギーを求める問題を電子密度の汎関数で計算する手法であり，材料科学等の分野で広く利用されている．このうち特に Hartree-Fock 交換項を汎関数に用いる Hybrid DFT 法はより単純な汎関数と比較して計算結果が実験とよく一致する場合があるが，一方で通常の DFT よりも計算量が増大するという問題がある．本発表では，このような計算量の大きい Hybrid DFT 問題を対象として，量子化学計算ソフトウェア CP2K の計算をスーパーコンピュータ「富岳」で高速化する手法を提案する．第一に，二電子積分計算に対して A64FX の SIMD 演算を適用する手法や計算済みデータの効率的なキャッシュ手法を提案する．また，分散疎行列積計算に対して多次元トーラスインターコネクトを仮定した通信の効率化手法も提案する．富岳 96 ノードを用いた評価では，52 原子の Hybrid DFT 問題について二電子積分計算について 1.70 倍，行列積計算について 1.22 倍の高速化を達成し，全体では 24 ノードで 1.39 倍，96 ノードで 1.19 倍の高速化を達成した．","subitem_description_type":"Other"}]},"item_4_biblio_info_10":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicPageEnd":"8","bibliographic_titles":[{"bibliographic_title":"研究報告ハイパフォーマンスコンピューティング（HPC）"}],"bibliographicPageStart":"1","bibliographicIssueDates":{"bibliographicIssueDate":"2022-07-20","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"12","bibliographicVolumeNumber":"2022-HPC-185"}]},"relation_version_is_last":true,"weko_creator_id":"44499"},"created":"2025-01-19T01:19:17.546470+00:00","id":218950,"links":{}}