Quantum chemistry with an attached processor
The Floating Point Systems, Inc. Model 164 Attached Processor (FPS‐164) is a high‐speed, pipelined, parallel processor designed for large‐scale scientific computation. Benchmark studies of operations common in quantum chemistry codes are discussed and the performance of the FPS‐164 is compared with...
Gespeichert in:
| Veröffentlicht in: | J. Comput. Chem.; (United States) 1984-02, Vol.5 (1), p.44-55 |
|---|---|
| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 55 |
|---|---|
| container_issue | 1 |
| container_start_page | 44 |
| container_title | J. Comput. Chem.; (United States) |
| container_volume | 5 |
| creator | Bair, Raymond A. Dunning Jr, Thomas H. |
| description | The Floating Point Systems, Inc. Model 164 Attached Processor (FPS‐164) is a high‐speed, pipelined, parallel processor designed for large‐scale scientific computation. Benchmark studies of operations common in quantum chemistry codes are discussed and the performance of the FPS‐164 is compared with other commonly available computers. A complete system of electronic structure codes has been implemented on the FPS‐164 using the Fortran‐77 cross‐compiler and calls to optimized vector and matrix routines. The conversion of a generalized valence bond (GVB) code illustrates the strategy adopted to adapt Fortran codes to the FPS‐164. A typical production example, a large scale (GVB) and configuration interaction calculation on the vinyl radical, shows a net throughput equivalent to nearly nine VAX 11/780 computers. |
| doi_str_mv | 10.1002/jcc.540050107 |
| format | Article |
| fullrecord | <record><control><sourceid>istex_osti_</sourceid><recordid>TN_cdi_crossref_primary_10_1002_jcc_540050107</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>ark_67375_WNG_T49C39W1_L</sourcerecordid><originalsourceid>FETCH-LOGICAL-c3797-653ad738026f1837b479dba4d0656bb56f798e2c2e7d40ac590d96b55924cdef3</originalsourceid><addsrcrecordid>eNp9kM9LwzAUx4MoOKdH70U82vnS_GqOUnQqQxEm8xbSNGWZWzuSjLn_3o6O4cnTg8fn-32PD0LXGEYYILtfGDNiFIABBnGCBhgkT2Uuvk7RALDM0pwzfI4uQlgAAGGcDtDdx0Y3cbNKzNyuXIh-l2xdnCe6SXSMuttWydq3xobQ-kt0VutlsFeHOUSfT4_T4jmdvI9fiodJaoiQIuWM6EqQHDJe45yIkgpZlZpWwBkvS8ZrIXObmcyKioI2TEIlecmYzKipbE2G6KbvbUN0KhgXrZmbtmmsiYpBTiXBHZT2kPFtCN7Wau3dSvudwqD2PlTnQx19dPxtz691MHpZe90YF44hCZJmdI-JHtu6pd3936lei-LvgcNDnUb7c0xq_624IIKp2dtYTaksiJxhNSG_MP59pg</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Quantum chemistry with an attached processor</title><source>Wiley Online Library Journals Frontfile Complete</source><creator>Bair, Raymond A. ; Dunning Jr, Thomas H.</creator><creatorcontrib>Bair, Raymond A. ; Dunning Jr, Thomas H. ; Argonne National Lab., IL</creatorcontrib><description>The Floating Point Systems, Inc. Model 164 Attached Processor (FPS‐164) is a high‐speed, pipelined, parallel processor designed for large‐scale scientific computation. Benchmark studies of operations common in quantum chemistry codes are discussed and the performance of the FPS‐164 is compared with other commonly available computers. A complete system of electronic structure codes has been implemented on the FPS‐164 using the Fortran‐77 cross‐compiler and calls to optimized vector and matrix routines. The conversion of a generalized valence bond (GVB) code illustrates the strategy adopted to adapt Fortran codes to the FPS‐164. A typical production example, a large scale (GVB) and configuration interaction calculation on the vinyl radical, shows a net throughput equivalent to nearly nine VAX 11/780 computers.</description><identifier>ISSN: 0192-8651</identifier><identifier>EISSN: 1096-987X</identifier><identifier>DOI: 10.1002/jcc.540050107</identifier><identifier>CODEN: JCCHDD</identifier><language>eng</language><publisher>New York: John Wiley & Sons, Inc</publisher><subject>990200 - Mathematics & Computers ; ARRAY PROCESSORS ; Atomic and molecular physics ; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) ; CHEMISTRY ; COMPUTERS ; Electronic structure of atoms, molecules and their ions: theory ; Exact sciences and technology ; FORTRAN ; GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE ; PARALLEL PROCESSING ; PHYSICS ; PROGRAMMING ; PROGRAMMING LANGUAGES ; USES</subject><ispartof>J. Comput. Chem.; (United States), 1984-02, Vol.5 (1), p.44-55</ispartof><rights>Copyright © 1984 John Wiley & Sons, Inc.</rights><rights>1985 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c3797-653ad738026f1837b479dba4d0656bb56f798e2c2e7d40ac590d96b55924cdef3</citedby><cites>FETCH-LOGICAL-c3797-653ad738026f1837b479dba4d0656bb56f798e2c2e7d40ac590d96b55924cdef3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fjcc.540050107$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fjcc.540050107$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,776,780,881,1411,27901,27902,45550,45551</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=9094247$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.osti.gov/biblio/5084931$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Bair, Raymond A.</creatorcontrib><creatorcontrib>Dunning Jr, Thomas H.</creatorcontrib><creatorcontrib>Argonne National Lab., IL</creatorcontrib><title>Quantum chemistry with an attached processor</title><title>J. Comput. Chem.; (United States)</title><addtitle>J. Comput. Chem</addtitle><description>The Floating Point Systems, Inc. Model 164 Attached Processor (FPS‐164) is a high‐speed, pipelined, parallel processor designed for large‐scale scientific computation. Benchmark studies of operations common in quantum chemistry codes are discussed and the performance of the FPS‐164 is compared with other commonly available computers. A complete system of electronic structure codes has been implemented on the FPS‐164 using the Fortran‐77 cross‐compiler and calls to optimized vector and matrix routines. The conversion of a generalized valence bond (GVB) code illustrates the strategy adopted to adapt Fortran codes to the FPS‐164. A typical production example, a large scale (GVB) and configuration interaction calculation on the vinyl radical, shows a net throughput equivalent to nearly nine VAX 11/780 computers.</description><subject>990200 - Mathematics & Computers</subject><subject>ARRAY PROCESSORS</subject><subject>Atomic and molecular physics</subject><subject>Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)</subject><subject>CHEMISTRY</subject><subject>COMPUTERS</subject><subject>Electronic structure of atoms, molecules and their ions: theory</subject><subject>Exact sciences and technology</subject><subject>FORTRAN</subject><subject>GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE</subject><subject>PARALLEL PROCESSING</subject><subject>PHYSICS</subject><subject>PROGRAMMING</subject><subject>PROGRAMMING LANGUAGES</subject><subject>USES</subject><issn>0192-8651</issn><issn>1096-987X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1984</creationdate><recordtype>article</recordtype><recordid>eNp9kM9LwzAUx4MoOKdH70U82vnS_GqOUnQqQxEm8xbSNGWZWzuSjLn_3o6O4cnTg8fn-32PD0LXGEYYILtfGDNiFIABBnGCBhgkT2Uuvk7RALDM0pwzfI4uQlgAAGGcDtDdx0Y3cbNKzNyuXIh-l2xdnCe6SXSMuttWydq3xobQ-kt0VutlsFeHOUSfT4_T4jmdvI9fiodJaoiQIuWM6EqQHDJe45yIkgpZlZpWwBkvS8ZrIXObmcyKioI2TEIlecmYzKipbE2G6KbvbUN0KhgXrZmbtmmsiYpBTiXBHZT2kPFtCN7Wau3dSvudwqD2PlTnQx19dPxtz691MHpZe90YF44hCZJmdI-JHtu6pd3936lei-LvgcNDnUb7c0xq_624IIKp2dtYTaksiJxhNSG_MP59pg</recordid><startdate>198402</startdate><enddate>198402</enddate><creator>Bair, Raymond A.</creator><creator>Dunning Jr, Thomas H.</creator><general>John Wiley & Sons, Inc</general><general>Wiley</general><scope>BSCLL</scope><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>198402</creationdate><title>Quantum chemistry with an attached processor</title><author>Bair, Raymond A. ; Dunning Jr, Thomas H.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3797-653ad738026f1837b479dba4d0656bb56f798e2c2e7d40ac590d96b55924cdef3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1984</creationdate><topic>990200 - Mathematics & Computers</topic><topic>ARRAY PROCESSORS</topic><topic>Atomic and molecular physics</topic><topic>Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)</topic><topic>CHEMISTRY</topic><topic>COMPUTERS</topic><topic>Electronic structure of atoms, molecules and their ions: theory</topic><topic>Exact sciences and technology</topic><topic>FORTRAN</topic><topic>GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE</topic><topic>PARALLEL PROCESSING</topic><topic>PHYSICS</topic><topic>PROGRAMMING</topic><topic>PROGRAMMING LANGUAGES</topic><topic>USES</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bair, Raymond A.</creatorcontrib><creatorcontrib>Dunning Jr, Thomas H.</creatorcontrib><creatorcontrib>Argonne National Lab., IL</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>J. Comput. Chem.; (United States)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Bair, Raymond A.</au><au>Dunning Jr, Thomas H.</au><aucorp>Argonne National Lab., IL</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Quantum chemistry with an attached processor</atitle><jtitle>J. Comput. Chem.; (United States)</jtitle><addtitle>J. Comput. Chem</addtitle><date>1984-02</date><risdate>1984</risdate><volume>5</volume><issue>1</issue><spage>44</spage><epage>55</epage><pages>44-55</pages><issn>0192-8651</issn><eissn>1096-987X</eissn><coden>JCCHDD</coden><abstract>The Floating Point Systems, Inc. Model 164 Attached Processor (FPS‐164) is a high‐speed, pipelined, parallel processor designed for large‐scale scientific computation. Benchmark studies of operations common in quantum chemistry codes are discussed and the performance of the FPS‐164 is compared with other commonly available computers. A complete system of electronic structure codes has been implemented on the FPS‐164 using the Fortran‐77 cross‐compiler and calls to optimized vector and matrix routines. The conversion of a generalized valence bond (GVB) code illustrates the strategy adopted to adapt Fortran codes to the FPS‐164. A typical production example, a large scale (GVB) and configuration interaction calculation on the vinyl radical, shows a net throughput equivalent to nearly nine VAX 11/780 computers.</abstract><cop>New York</cop><pub>John Wiley & Sons, Inc</pub><doi>10.1002/jcc.540050107</doi><tpages>12</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0192-8651 |
| ispartof | J. Comput. Chem.; (United States), 1984-02, Vol.5 (1), p.44-55 |
| issn | 0192-8651 1096-987X |
| language | eng |
| recordid | cdi_crossref_primary_10_1002_jcc_540050107 |
| source | Wiley Online Library Journals Frontfile Complete |
| subjects | 990200 - Mathematics & Computers ARRAY PROCESSORS Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) CHEMISTRY COMPUTERS Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology FORTRAN GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE PARALLEL PROCESSING PHYSICS PROGRAMMING PROGRAMMING LANGUAGES USES |
| title | Quantum chemistry with an attached processor |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-02T03%3A49%3A27IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-istex_osti_&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Quantum%20chemistry%20with%20an%20attached%20processor&rft.jtitle=J.%20Comput.%20Chem.;%20(United%20States)&rft.au=Bair,%20Raymond%20A.&rft.aucorp=Argonne%20National%20Lab.,%20IL&rft.date=1984-02&rft.volume=5&rft.issue=1&rft.spage=44&rft.epage=55&rft.pages=44-55&rft.issn=0192-8651&rft.eissn=1096-987X&rft.coden=JCCHDD&rft_id=info:doi/10.1002/jcc.540050107&rft_dat=%3Cistex_osti_%3Eark_67375_WNG_T49C39W1_L%3C/istex_osti_%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true |