<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>1870-249X</journal-id>
<journal-title><![CDATA[Journal of the Mexican Chemical Society]]></journal-title>
<abbrev-journal-title><![CDATA[J. Mex. Chem. Soc]]></abbrev-journal-title>
<issn>1870-249X</issn>
<publisher>
<publisher-name><![CDATA[Sociedad Química de México A.C.]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S1870-249X2017000100060</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[GPU Algorithm for the Scaled Opposite-Spin (SOS) MP2 Energy Evaluation]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Marti&#769;nez-Marti&#769;nez]]></surname>
<given-names><![CDATA[Luis A&#769;ngel]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
<xref ref-type="aff" rid="Aaf"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Amador-Bedolla]]></surname>
<given-names><![CDATA[Carlos]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Nacional Auto&#769;noma de Me&#769;xico Facultad de Qui&#769;mica ]]></institution>
<addr-line><![CDATA[Me&#769;xico D.F. ]]></addr-line>
<country>Mexico</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Department of Chemistry and Biochemistry  ]]></institution>
<addr-line><![CDATA[UC San Diego La Jolla]]></addr-line>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>03</month>
<year>2017</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>03</month>
<year>2017</year>
</pub-date>
<volume>61</volume>
<numero>1</numero>
<fpage>60</fpage>
<lpage>66</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2017000100060&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2017000100060&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2017000100060&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract: The most computationally intensive part of the SOS-MP2 algorithm for the calculation of the correlation energy [1], as executed in Q-Chem, is implemented for use in a graphical processing unit (GPU). Our approach adds new routines to the library initially developed by Aspuru-Guzik and co-workers [2, aiming at maximization of bandwidth and performance, by taking advantage of the asynchronous CPU-GPU communication capability of modern GPUs. These changes permit an almost six-fold acceleration in the correlation energy calculation of linear alkanes. This was achieved employing a NVIDIA Tesla K40C (Kepler) GPU and the Compute Unified Device Architecture (CUDA).]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen:  La parte computacional más intensiva del algoritmo SOS-MP2 para el cálculo de la energía de correlación [1], como se lleva a cabo en Q-Chem, es implementada para su uso en unidades de proceso gráfico (GPU). Nuestro método agrega nuevas rutinas a la biblioteca inicialmente desarrollada por Aspuru-Guzik y colaboradores [2], con la intención de maximizar el ancho de banda y la eficacia al aprovechar la comunicación asíncrona GPU-CPU presente en GPUs modernos. Estos cambios permiten una aceleración por un factor de casi seis en el cálculo de la energía de correlación de alcanos lineales. Los resultados se obtuvieron al emplear un GPU NVIDIA Tesla K40C (Kepler) y la Arquitectura de Dispositivo de Cómputo Unificado (CUDA).]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[GPUs]]></kwd>
<kwd lng="es"><![CDATA[SOS-MP2]]></kwd>
<kwd lng="es"><![CDATA[energía de correlación]]></kwd>
<kwd lng="es"><![CDATA[Q-Chem]]></kwd>
<kwd lng="en"><![CDATA[GPUs]]></kwd>
<kwd lng="en"><![CDATA[SOS-MP2]]></kwd>
<kwd lng="en"><![CDATA[correlation energy]]></kwd>
<kwd lng="en"><![CDATA[Q-Chem]]></kwd>
</kwd-group>
</article-meta>
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