36 lines
1.6 KiB
Plaintext
36 lines
1.6 KiB
Plaintext
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TREX : an innovative view of HPC usage applied to Quantum Monte Carlo simulations
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The TREX[1] European Center of Excellence focuses on high accuracy quantum
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mechanical methods, essential in many different fields of application such as
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new material design or photochemistry. Among these methods, Quantum Monte Carlo
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(QMC) approaches are particularly well adapted to exascale architectures.
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Our ambition is to the help the community take advantage of exascale machines
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through the use of our HPC software.
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We will review in the presentation progress along the three following axes:
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* TREXIO[2]: A common I/O library and file format for easily exchanging data between
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applications, facilitating high-throughput computing workflows,
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* QMCkl[3]: A library of computational kernels specific to QMC applications
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written together by QMC and HPC experts, taking advantage of both CPUs and GPUs,
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* An integrated workflow including performance analysis (MAQAO[4]) and numerical
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accuracy measurements (Verificarlo[5]) to be used for the development of QMC
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kernels and more generally for improving the applications. In particular, we
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plan to identify the best performance usage of QMCkl and also to adjust the
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performance with numerical precision requirements.
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[1] https://trex-coe.eu
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[2] https://github.com/trex-coe/trexio
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[3] https://trex-coe.github.io/qmckl
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[4] https://www.maqao.org
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[5] https://github.com/verificarlo
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------------------------------------
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