{"metadata":{"_oai":{"id":"oai:ipsj.ixsq.nii.ac.jp:00029868","sets":["1164:2240:2313:2318"]},"path":["2318"],"owner":"1","recid":"29868","title":["非経験的分子軌道法プログラム（AMOSS）の並列化"],"pubdate":{"attribute_name":"公開日","attribute_value":"1995-03-09"},"_buckets":{"deposit":"078c48b9-46a6-4ce0-9942-96923ba276e2"},"_deposit":{"id":"29868","pid":{"type":"depid","value":"29868","revision_id":0},"owners":[1],"status":"published","created_by":1},"item_title":"非経験的分子軌道法プログラム（AMOSS）の並列化","author_link":["0","0"],"item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"非経験的分子軌道法プログラム（AMOSS）の並列化"},{"subitem_title":"Parallelized ab initio Molecular Orbital Method Program (AMOSS)","subitem_title_language":"en"}]},"item_type_id":"4","publish_date":"1995-03-09","item_4_text_3":{"attribute_name":"著者所属","attribute_value_mlt":[{"subitem_text_value":"NEC情報システムズ"},{"subitem_text_value":"NEC基礎研究所"},{"subitem_text_value":"NEC基礎研究所"},{"subitem_text_value":"NEC情報システムズ"},{"subitem_text_value":"NEC情報システムズ"}]},"item_4_text_4":{"attribute_name":"著者所属(英)","attribute_value_mlt":[{"subitem_text_value":"NEC Informatec Systems","subitem_text_language":"en"},{"subitem_text_value":"NEC Fundamental Research Laboratories","subitem_text_language":"en"},{"subitem_text_value":"NEC Fundamental Research Laboratories","subitem_text_language":"en"},{"subitem_text_value":"NEC Informatec Systems","subitem_text_language":"en"},{"subitem_text_value":"NEC Informatec Systems","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/29868/files/IPSJ-HPC94055006.pdf"},"date":[{"dateType":"Available","dateValue":"1997-03-09"}],"format":"application/pdf","billing":["billing_file"],"filename":"IPSJ-HPC94055006.pdf","filesize":[{"value":"1.3 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":"75d69d1f-7380-4695-9209-ed13ff74a5e7","displaytype":"detail","licensetype":"license_note","license_note":"Copyright (c) 1995 by the Information Processing Society of Japan"}]},"item_4_creator_5":{"attribute_name":"著者名","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"平原, 幸男"},{"creatorName":"望月祐志"},{"creatorName":"高田, 俊和"},{"creatorName":"中田, 宏"},{"creatorName":"土谷, 正人"}],"nameIdentifiers":[{}]}]},"item_4_creator_6":{"attribute_name":"著者名(英)","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Yukio, Hirahara","creatorNameLang":"en"},{"creatorName":"Yuji, Mochizuki","creatorNameLang":"en"},{"creatorName":"Toshikazu, Takada","creatorNameLang":"en"},{"creatorName":"Hiroshi, Nakada","creatorNameLang":"en"},{"creatorName":"Masato, Tsuchiya","creatorNameLang":"en"}],"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_description_7":{"attribute_name":"論文抄録","attribute_value_mlt":[{"subitem_description":"非経験的分子軌道法は、分子系の電子状態、化学反応性を理論的に調べる為の有力な手段であるが、その基本近似であるハートリーフォック（）法においてさえ、展開基底関数の4乗のオーダーの積分を扱う必要がある。従って、生体分子など軌道数が千以上に達するような大型の系をルーチン的に解くためには分散・並列化による高速処理が不可欠である。私たちは、こうしたことから自主開発のソフトAMOSSを軸にして分子軌道計算の並列化に取り組んでいる。この報告では、WSクラスター及びMPP(nju?）上での並列化HF計算の結果について述べるが、共に16台構成時に約15倍の加速を得ている。","subitem_description_type":"Other"}]},"item_4_description_8":{"attribute_name":"論文抄録(英)","attribute_value_mlt":[{"subitem_description":"Ab initio molecular orbital (MO) methods are promising to investigate the variety of electronic structures and/or chemical reactivities for the molecular systems in the balanced fashion. However, their computational efforts are considerably demanding. Even the standard Hartree-Fock procedure requires the N^4 order processings related with two-electron integrals, where N is the number of basis functions. To solve the systems having more than thousand functions routinely, the acceleration through parallelizations is crucial. Thus we have been developing the parallelized MO calculations based on the AMOSS package. In this report, we discuss the HF parallelizations on the clustered WS's and the MPP(Cenju-3). In the case of 16 nodes, the acceleration is observed to be 15 for both types of parallel environment, indicating a satisfactory scalability of our coarse-grained algorithm.","subitem_description_type":"Other"}]},"item_4_biblio_info_10":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicPageEnd":"48","bibliographic_titles":[{"bibliographic_title":"情報処理学会研究報告ハイパフォーマンスコンピューティング（HPC）"}],"bibliographicPageStart":"41","bibliographicIssueDates":{"bibliographicIssueDate":"1995-03-09","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"28(1994-HPC-055)","bibliographicVolumeNumber":"1995"}]},"relation_version_is_last":true,"weko_creator_id":"1"},"id":29868,"updated":"2025-01-22T17:19:53.158432+00:00","links":{},"created":"2025-01-18T22:59:36.370054+00:00"}