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量子浓缩咖啡：向百亿亿次计算迈进的又一步。

Quantum ESPRESSO: One Further Step toward the Exascale.

作者信息

Carnimeo Ivan, Affinito Fabio, Baroni Stefano, Baseggio Oscar, Bellentani Laura, Bertossa Riccardo, Delugas Pietro Davide, Ruffino Fabrizio Ferrari, Orlandini Sergio, Spiga Filippo, Giannozzi Paolo

机构信息

SISSA, Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, 34136 Trieste, Italy.

CINECA, Via Magnanelli 6/3, 40033 Casalecchio di Reno, BO, Italy.

出版信息

J Chem Theory Comput. 2023 Oct 24;19(20):6992-7006. doi: 10.1021/acs.jctc.3c00249. Epub 2023 Jul 31.

DOI:10.1021/acs.jctc.3c00249
PMID:37523670
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10601483/
Abstract

We review the status of the Quantum ESPRESSO software suite for electronic-structure calculations based on plane waves, pseudopotentials, and density-functional theory. We highlight the recent developments in the porting to GPUs of the main codes, using an approach based on OpenACC and CUDA Fortran offloading. We describe, in particular, the results achieved on linear-response codes, which are one of the distinctive features of the Quantum ESPRESSO suite. We also present extensive performance benchmarks on different GPU-accelerated architectures for the main codes of the suite.

摘要

我们回顾了基于平面波、赝势和密度泛函理论进行电子结构计算的Quantum ESPRESSO软件套件的现状。我们重点介绍了使用基于OpenACC和CUDA Fortran卸载的方法将主要代码移植到GPU上的最新进展。我们特别描述了在线性响应代码方面取得的成果，这是Quantum ESPRESSO套件的显著特点之一。我们还展示了该套件主要代码在不同GPU加速架构上的广泛性能基准测试结果。

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7
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8
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