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P10 - Electronic Structure Calculations Powered by DLA-Future

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CEST
Climate, Weather and Earth Sciences
Chemistry and Materials
Computer Science, Machine Learning, and Applied Mathematics
Applied Social Sciences and Humanities
Engineering
Life Sciences
Physics
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Description

DLA-future implements efficient multicore and GPU eigenvalue solvers, designed around C++'s std::execution concurrency proposal (P2300) as implemented in pika. DLA-Future takes advantage of asynchronous task-based programming, and it is designed to exploit modern heterogeneous architectures. DLA-Future also provides a C API, and a Fortran API shipped separately by DLA-Future-Fortran. These APIs allow to use DLA-Future as a drop-in replacement of ScaLAPACK eigensolvers, and have been integrated in popular electronic structure codes: CP2K and SIRIUS. DLA-Future-Fortran is also integrated in ELSI, a unified interface for electronic structure codes into high-performance eigensolvers, and therefore usable in SIESTA, and FHI-aims. We present weak scaling results for DLA-Future, up to matrix sizes of 500k x 500k, and results for realistic and large-scale electronic structure calculations with popular codes in which DLA-Future is integrated: CP2K and SIRIUS. Results are presented for modern hardware (NVIDIA GH200, AMD MI250x) available on the ALPS research infrastructure at the Swiss National Supercomputing Center (CSCS).

Presenter(s)

Presenter

Alberto
Invernizzi
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ETH Zurich / CSCS

Alberto Invernizzi works as software engineer at the ETH Zürich within CSCS (Swiss National Supercomputing Center) located in Lugano (Switzerland), since 2019. There, he is part of the team developing dla-future, a task-based distributed linear algebra library, aimed at providing a full generalized eigensolver able to exploit modern HPC node architectures. Previously, he spent 4 years working in the computer vision field, working with stereo camera-based devices for 3D reconstruction with metrologic value, and as a research assistant at the University of Milano-Bicocca (Italy) in the machine perception and mobile robotics laboratory (IRALab). He got his Master degree in Computer Science in 2014 from University of Milano-Bicocca (Italy), with a thesis on pedestrian dynamics simulations under the supervision of Prof. Giuseppe Vizzari and Luca Crociani, PhD.

Authors