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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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    <dct:description>&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;</dct:description>
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Publication date:
July 2, 2021
DOI:
10.5281/zenodo.5061984

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Grants:
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  • TREX - Targeting Real chemical accuracy at the EXascale (952165)
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International Supercomputing Conference (ISC2021), 2 July 2021 (Session virtual PRACE booth)
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