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TREX : an innovative view of HPC usage applied to Quantum Monte Carlo simulations

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


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  "description": "<p>&nbsp; &nbsp; TREX : an innovative view of HPC usage applied to Quantum Monte Carlo simulations &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;&nbsp;</p>\n\n<p><br>\n&nbsp; &nbsp; The TREX[1] European Center of Excellence focuses on high accuracy quantum<br>\n&nbsp; &nbsp; mechanical methods, essential in many different fields of application such as<br>\n&nbsp; &nbsp; new material design or photochemistry. Among these methods, Quantum Monte Carlo<br>\n&nbsp; &nbsp; (QMC) approaches are particularly well adapted to exascale architectures.<br>\n&nbsp; &nbsp; Our ambition is to the help the community take advantage of exascale machines<br>\n&nbsp; &nbsp; through the use of our HPC software.</p>\n\n<p>&nbsp; &nbsp; We will review in the presentation progress along the three following axes:</p>\n\n<p>&nbsp; &nbsp; * TREXIO[2]: A common I/O library and file format for easily exchanging data between<br>\n&nbsp; &nbsp; applications, facilitating high-throughput computing workflows,</p>\n\n<p>&nbsp; &nbsp; * QMCkl[3]: A library of computational kernels specific to QMC applications<br>\n&nbsp; &nbsp; written together by QMC and HPC experts, taking advantage of both CPUs and GPUs,</p>\n\n<p>&nbsp; &nbsp; * An integrated workflow including performance analysis (MAQAO[4]) and numerical<br>\n&nbsp; &nbsp; accuracy measurements (Verificarlo[5]) to be used for the development of QMC<br>\n&nbsp; &nbsp; kernels and more generally for improving the applications. In particular, we<br>\n&nbsp; &nbsp; plan to identify the best performance usage of QMCkl and also to adjust the<br>\n&nbsp; &nbsp; performance with numerical precision requirements.</p>\n\n<p>&nbsp; &nbsp; ------------------------------------</p>\n\n<p>&nbsp; &nbsp; [1] https://trex-coe.eu<br>\n&nbsp; &nbsp; [2] https://github.com/trex-coe/trexio<br>\n&nbsp; &nbsp; [3] https://trex-coe.github.io/qmckl<br>\n&nbsp; &nbsp; [4] https://www.maqao.org<br>\n&nbsp; &nbsp; [5] https://github.com/verificarlo</p>\n\n<p>&nbsp; &nbsp; ------------------------------------<br>\n&nbsp;</p>", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "affiliation": "CNRS", 
      "@id": "https://orcid.org/0000-0003-4955-7136", 
      "@type": "Person", 
      "name": "Scemama, Anthony"
    }, 
    {
      "affiliation": "University of Versailles", 
      "@type": "Person", 
      "name": "de Oliveira Castro, Pablo"
    }, 
    {
      "affiliation": "University of Versailles", 
      "@type": "Person", 
      "name": "Valensi, Cedric"
    }, 
    {
      "affiliation": "University of Versailles", 
      "@type": "Person", 
      "name": "Jalby, William"
    }
  ], 
  "url": "https://zenodo.org/record/5061984", 
  "datePublished": "2021-07-02", 
  "@type": "PresentationDigitalDocument", 
  "@context": "https://schema.org/", 
  "identifier": "https://doi.org/10.5281/zenodo.5061984", 
  "@id": "https://doi.org/10.5281/zenodo.5061984", 
  "workFeatured": {
    "alternateName": "ISC2021", 
    "@type": "Event", 
    "name": "International Supercomputing Conference"
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  "name": "TREX : an innovative view of HPC usage applied to Quantum Monte Carlo simulations"
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