July 2, 2021 Presentation Open Access

Scemama, Anthony; de Oliveira Castro, Pablo; Valensi, Cedric; Jalby, William

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  <identifier identifierType="DOI">10.5281/zenodo.5061984</identifier>
  <creators>
    <creator>
      <creatorName>Scemama, Anthony</creatorName>
      <givenName>Anthony</givenName>
      <familyName>Scemama</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-4955-7136</nameIdentifier>
      <affiliation>CNRS</affiliation>
    </creator>
    <creator>
      <creatorName>de Oliveira Castro, Pablo</creatorName>
      <givenName>Pablo</givenName>
      <familyName>de Oliveira Castro</familyName>
      <affiliation>University of Versailles</affiliation>
    </creator>
    <creator>
      <creatorName>Valensi, Cedric</creatorName>
      <givenName>Cedric</givenName>
      <familyName>Valensi</familyName>
      <affiliation>University of Versailles</affiliation>
    </creator>
    <creator>
      <creatorName>Jalby, William</creatorName>
      <givenName>William</givenName>
      <familyName>Jalby</familyName>
      <affiliation>University of Versailles</affiliation>
    </creator>
  </creators>
  <titles>
    <title>TREX : an innovative view of HPC usage applied to Quantum Monte Carlo simulations</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2021</publicationYear>
  <dates>
    <date dateType="Issued">2021-07-02</date>
  </dates>
  <language>en</language>
  <resourceType resourceTypeGeneral="Text">Presentation</resourceType>
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    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://zenodo.org/communities/trex</relatedIdentifier>
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  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
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  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;&amp;nbsp; &amp;nbsp; TREX : an innovative view of HPC usage applied to Quantum Monte Carlo simulations &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp; &amp;nbsp;&amp;nbsp;&lt;/p&gt;

&lt;p&gt;&lt;br&gt;
&amp;nbsp; &amp;nbsp; The TREX[1] European Center of Excellence focuses on high accuracy quantum&lt;br&gt;
&amp;nbsp; &amp;nbsp; mechanical methods, essential in many different fields of application such as&lt;br&gt;
&amp;nbsp; &amp;nbsp; new material design or photochemistry. Among these methods, Quantum Monte Carlo&lt;br&gt;
&amp;nbsp; &amp;nbsp; (QMC) approaches are particularly well adapted to exascale architectures.&lt;br&gt;
&amp;nbsp; &amp;nbsp; Our ambition is to the help the community take advantage of exascale machines&lt;br&gt;
&amp;nbsp; &amp;nbsp; through the use of our HPC software.&lt;/p&gt;

&lt;p&gt;&amp;nbsp; &amp;nbsp; We will review in the presentation progress along the three following axes:&lt;/p&gt;

&lt;p&gt;&amp;nbsp; &amp;nbsp; * TREXIO[2]: A common I/O library and file format for easily exchanging data between&lt;br&gt;
&amp;nbsp; &amp;nbsp; applications, facilitating high-throughput computing workflows,&lt;/p&gt;

&lt;p&gt;&amp;nbsp; &amp;nbsp; * QMCkl[3]: A library of computational kernels specific to QMC applications&lt;br&gt;
&amp;nbsp; &amp;nbsp; written together by QMC and HPC experts, taking advantage of both CPUs and GPUs,&lt;/p&gt;

&lt;p&gt;&amp;nbsp; &amp;nbsp; * An integrated workflow including performance analysis (MAQAO[4]) and numerical&lt;br&gt;
&amp;nbsp; &amp;nbsp; accuracy measurements (Verificarlo[5]) to be used for the development of QMC&lt;br&gt;
&amp;nbsp; &amp;nbsp; kernels and more generally for improving the applications. In particular, we&lt;br&gt;
&amp;nbsp; &amp;nbsp; plan to identify the best performance usage of QMCkl and also to adjust the&lt;br&gt;
&amp;nbsp; &amp;nbsp; performance with numerical precision requirements.&lt;/p&gt;

&lt;p&gt;&amp;nbsp; &amp;nbsp; ------------------------------------&lt;/p&gt;

&lt;p&gt;&amp;nbsp; &amp;nbsp; [1] https://trex-coe.eu&lt;br&gt;
&amp;nbsp; &amp;nbsp; [2] https://github.com/trex-coe/trexio&lt;br&gt;
&amp;nbsp; &amp;nbsp; [3] https://trex-coe.github.io/qmckl&lt;br&gt;
&amp;nbsp; &amp;nbsp; [4] https://www.maqao.org&lt;br&gt;
&amp;nbsp; &amp;nbsp; [5] https://github.com/verificarlo&lt;/p&gt;

&lt;p&gt;&amp;nbsp; &amp;nbsp; ------------------------------------&lt;br&gt;
&amp;nbsp;&lt;/p&gt;</description>
  </descriptions>
  <fundingReferences>
    <fundingReference>
      <funderName>European Commission</funderName>
      <funderIdentifier funderIdentifierType="Crossref Funder ID">10.13039/100010661</funderIdentifier>
      <awardNumber awardURI="info:eu-repo/grantAgreement/EC/H2020/952165/">952165</awardNumber>
      <awardTitle>Targeting Real chemical accuracy at the EXascale</awardTitle>
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