The calculation of equilibrium concentrations. Estime: A computer program for comparing execution times on different machines
Identifieur interne : 003946 ( Istex/Corpus ); précédent : 003945; suivant : 003947The calculation of equilibrium concentrations. Estime: A computer program for comparing execution times on different machines
Auteurs : Concetta De Stefano ; Pietro Princi ; Carmelo Rigano ; Silvio SammartanoSource :
- Computers and Chemistry [ 0097-8485 ] ; 1987.
Abstract
A computer program, ESTIME, has been written in several languages (FORTRAN, BASIC and Pascal), and in double and single precision versions. ESTIME uses the ES4EC algorithm for the computation of equilibrium concentrations, for a typical synthetic system of two metals, one ligand, the proton and 35 species. ESTIME is representative of computer programs that perform an analysis of equilibrium data in solution. In this study we report timing of calculations performed on different machines. Appendices 1 and 2 provide a listing of the FORTRAN version of ESTIME and one output example. Simple comparison parameters are proposed. We suggest that ESTIME will prove useful as a benchmark standard against which other programs may be compared. In this study we show that the relative performance of computer systems with ESTIME is comparable to the relative performance observed with other programs.
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DOI: 10.1016/0097-8485(88)80005-6
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Estime: A computer program for comparing execution times on different machines</title><author><name sortKey="De Stefano, Concetta" sort="De Stefano, Concetta" uniqKey="De Stefano C" first="Concetta" last="De Stefano">Concetta De Stefano</name><affiliation><mods:affiliation>Istituto di Chimica Analitica dell'Università, Salita Sperone 31, 98166 Messina S.Agata (ME) Catania, Italy</mods:affiliation></affiliation></author><author><name sortKey="Princi, Pietro" sort="Princi, Pietro" uniqKey="Princi P" first="Pietro" last="Princi">Pietro Princi</name><affiliation><mods:affiliation>Centro Interdipartimentale di Informazioni Farmaco Tossicologiche dell'Università, vill. Annunziata, 98010 Messina Catania, Italy</mods:affiliation></affiliation></author><author><name sortKey="Rigano, Carmelo" sort="Rigano, Carmelo" uniqKey="Rigano C" first="Carmelo" last="Rigano">Carmelo Rigano</name><affiliation><mods:affiliation>Dipartimento di Scienze Chimiche dell'Università, viale A. Doria 6, 95125 Catania, Italy</mods:affiliation></affiliation></author><author><name sortKey="Sammartano, Silvio" sort="Sammartano, Silvio" uniqKey="Sammartano S" first="Silvio" last="Sammartano">Silvio Sammartano</name><affiliation><mods:affiliation>To whom correspondence should be addressed.</mods:affiliation></affiliation><affiliation><mods:affiliation>Istituto di Chimica Analitica dell'Università, Salita Sperone 31, 98166 Messina S.Agata (ME) Catania, Italy</mods:affiliation></affiliation></author></analytic><monogr></monogr><series><title level="j">Computers and Chemistry</title><title level="j" type="abbrev">CAC</title><idno type="ISSN">0097-8485</idno><imprint><publisher>ELSEVIER</publisher><date type="published" when="1987">1987</date><biblScope unit="volume">12</biblScope><biblScope unit="issue">4</biblScope><biblScope unit="page" from="305">305</biblScope><biblScope unit="page" to="315">315</biblScope></imprint><idno type="ISSN">0097-8485</idno></series><idno type="istex">530311F8A3A884357E90EA36FCE9F1941CAFDCF6</idno><idno type="DOI">10.1016/0097-8485(88)80005-6</idno><idno type="PII">0097-8485(88)80005-6</idno></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0097-8485</idno></seriesStmt></fileDesc><profileDesc><textClass></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">A computer program, ESTIME, has been written in several languages (FORTRAN, BASIC and Pascal), and in double and single precision versions. ESTIME uses the ES4EC algorithm for the computation of equilibrium concentrations, for a typical synthetic system of two metals, one ligand, the proton and 35 species. ESTIME is representative of computer programs that perform an analysis of equilibrium data in solution. In this study we report timing of calculations performed on different machines. Appendices 1 and 2 provide a listing of the FORTRAN version of ESTIME and one output example. Simple comparison parameters are proposed. We suggest that ESTIME will prove useful as a benchmark standard against which other programs may be compared. In this study we show that the relative performance of computer systems with ESTIME is comparable to the relative performance observed with other programs.</div></front></TEI><istex><corpusName>elsevier</corpusName><author><json:item><name>Concetta de Stefano</name><affiliations><json:string>Istituto di Chimica Analitica dell'Università, Salita Sperone 31, 98166 Messina S.Agata (ME) Catania, Italy</json:string></affiliations></json:item><json:item><name>Pietro Princi</name><affiliations><json:string>Centro Interdipartimentale di Informazioni Farmaco Tossicologiche dell'Università, vill. Annunziata, 98010 Messina Catania, Italy</json:string></affiliations></json:item><json:item><name>Carmelo Rigano</name><affiliations><json:string>Dipartimento di Scienze Chimiche dell'Università, viale A. 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Doria 6, 95125 Catania, Italy</affiliation></author><author><persName><forename type="first">Silvio</forename><surname>Sammartano</surname></persName><affiliation>To whom correspondence should be addressed.</affiliation><affiliation>Istituto di Chimica Analitica dell'Università, Salita Sperone 31, 98166 Messina S.Agata (ME) Catania, Italy</affiliation></author></analytic><monogr><title level="j">Computers and Chemistry</title><title level="j" type="abbrev">CAC</title><idno type="pISSN">0097-8485</idno><idno type="PII">S0097-8485(00)X0081-2</idno><imprint><publisher>ELSEVIER</publisher><date type="published" when="1987"></date><biblScope unit="volume">12</biblScope><biblScope unit="issue">4</biblScope><biblScope unit="page" from="305">305</biblScope><biblScope unit="page" to="315">315</biblScope></imprint></monogr><idno type="istex">530311F8A3A884357E90EA36FCE9F1941CAFDCF6</idno><idno type="DOI">10.1016/0097-8485(88)80005-6</idno><idno type="PII">0097-8485(88)80005-6</idno></biblStruct></sourceDesc></fileDesc><profileDesc><creation><date>1988</date></creation><langUsage><language ident="en">en</language></langUsage><abstract xml:lang="en"><p>A computer program, ESTIME, has been written in several languages (FORTRAN, BASIC and Pascal), and in double and single precision versions. ESTIME uses the ES4EC algorithm for the computation of equilibrium concentrations, for a typical synthetic system of two metals, one ligand, the proton and 35 species. ESTIME is representative of computer programs that perform an analysis of equilibrium data in solution. In this study we report timing of calculations performed on different machines. Appendices 1 and 2 provide a listing of the FORTRAN version of ESTIME and one output example. Simple comparison parameters are proposed. We suggest that ESTIME will prove useful as a benchmark standard against which other programs may be compared. In this study we show that the relative performance of computer systems with ESTIME is comparable to the relative performance observed with other programs.</p></abstract></profileDesc><revisionDesc><change when="1987-12-10">Received</change><change when="1987">Published</change></revisionDesc></teiHeader></istex:fulltextTEI></fulltext><metadata><istex:metadataXml wicri:clean="Elsevier, elements deleted: tail"><istex:xmlDeclaration>version="1.0" encoding="utf-8"</istex:xmlDeclaration><istex:docType PUBLIC="-//ES//DTD journal article DTD version 4.5.2//EN//XML" URI="art452.dtd" name="istex:docType"></istex:docType><istex:document><converted-article version="4.5.2" docsubtype="fla"><item-info><jid>CAC</jid><aid>88800056</aid><ce:pii>0097-8485(88)80005-6</ce:pii><ce:doi>10.1016/0097-8485(88)80005-6</ce:doi><ce:copyright type="unknown" year="1988"></ce:copyright></item-info><head><ce:title>The calculation of equilibrium concentrations. Estime: A computer program for comparing execution times on different machines</ce:title><ce:author-group><ce:author><ce:given-name>Concetta</ce:given-name><ce:surname>de Stefano</ce:surname><ce:cross-ref refid="AFF1"><ce:sup>a</ce:sup></ce:cross-ref></ce:author><ce:author><ce:given-name>Pietro</ce:given-name><ce:surname>Princi</ce:surname><ce:cross-ref refid="AFF2"><ce:sup>b</ce:sup></ce:cross-ref></ce:author><ce:author><ce:given-name>Carmelo</ce:given-name><ce:surname>Rigano</ce:surname><ce:cross-ref refid="AFF3"><ce:sup>c</ce:sup></ce:cross-ref></ce:author><ce:author><ce:given-name>Silvio</ce:given-name><ce:surname>Sammartano</ce:surname><ce:cross-ref refid="COR1"><ce:sup>∗</ce:sup></ce:cross-ref><ce:cross-ref refid="AFF1"><ce:sup>a</ce:sup></ce:cross-ref></ce:author><ce:affiliation id="AFF1"><ce:label>a</ce:label><ce:textfn>Istituto di Chimica Analitica dell'Università, Salita Sperone 31, 98166 Messina S.Agata (ME) Catania, Italy</ce:textfn></ce:affiliation><ce:affiliation id="AFF2"><ce:label>b</ce:label><ce:textfn>Centro Interdipartimentale di Informazioni Farmaco Tossicologiche dell'Università, vill. Annunziata, 98010 Messina Catania, Italy</ce:textfn></ce:affiliation><ce:affiliation id="AFF3"><ce:label>c</ce:label><ce:textfn>Dipartimento di Scienze Chimiche dell'Università, viale A. Doria 6, 95125 Catania, Italy</ce:textfn></ce:affiliation><ce:correspondence id="COR1"><ce:label>*</ce:label><ce:text>To whom correspondence should be addressed.</ce:text></ce:correspondence></ce:author-group><ce:date-received day="10" month="12" year="1987"></ce:date-received><ce:abstract><ce:section-title>Abstract</ce:section-title><ce:abstract-sec><ce:simple-para>A computer program, ESTIME, has been written in several languages (FORTRAN, BASIC and Pascal), and in double and single precision versions. ESTIME uses the ES4EC algorithm for the computation of equilibrium concentrations, for a typical synthetic system of two metals, one ligand, the proton and 35 species. ESTIME is representative of computer programs that perform an analysis of equilibrium data in solution. In this study we report timing of calculations performed on different machines. Appendices 1 and 2 provide a listing of the FORTRAN version of ESTIME and one output example. Simple comparison parameters are proposed. We suggest that ESTIME will prove useful as a benchmark standard against which other programs may be compared. In this study we show that the relative performance of computer systems with ESTIME is comparable to the relative performance observed with other programs.</ce:simple-para></ce:abstract-sec></ce:abstract></head></converted-article></istex:document></istex:metadataXml><mods version="3.6"><titleInfo><title>The calculation of equilibrium concentrations. Estime: A computer program for comparing execution times on different machines</title></titleInfo><titleInfo type="alternative" contentType="CDATA"><title>The calculation of equilibrium concentrations. Estime: A computer program for comparing execution times on different machines</title></titleInfo><name type="personal"><namePart type="given">Concetta</namePart><namePart type="family">de Stefano</namePart><affiliation>Istituto di Chimica Analitica dell'Università, Salita Sperone 31, 98166 Messina S.Agata (ME) Catania, Italy</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Pietro</namePart><namePart type="family">Princi</namePart><affiliation>Centro Interdipartimentale di Informazioni Farmaco Tossicologiche dell'Università, vill. Annunziata, 98010 Messina Catania, Italy</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Carmelo</namePart><namePart type="family">Rigano</namePart><affiliation>Dipartimento di Scienze Chimiche dell'Università, viale A. 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ESTIME uses the ES4EC algorithm for the computation of equilibrium concentrations, for a typical synthetic system of two metals, one ligand, the proton and 35 species. ESTIME is representative of computer programs that perform an analysis of equilibrium data in solution. In this study we report timing of calculations performed on different machines. Appendices 1 and 2 provide a listing of the FORTRAN version of ESTIME and one output example. Simple comparison parameters are proposed. We suggest that ESTIME will prove useful as a benchmark standard against which other programs may be compared. 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