量子ESPRESSO:迈向超级尺度的进一步一步
Ivan Carnimeo1, Fabio Affinito2, Stefano Baroni1,3
1SISSA, Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, 34136 Trieste, Italy.
Journal of chemical theory and computation
|July 31, 2023
概括
量子ESPRESSO现在可以在GPU上高效地运行,加速电子结构计算. 性能基准在各种GPU架构上显示了显著的加快速度,增强了计算材料科学.
科学领域:
- 计算物理和化学 计算物理和化学
- 材料科学是一种材料科学.
- 量子力学就是量子力学.
背景情况:
- 量子ESPRESSO是一个流行的开源套件,用于电子结构计算.
- 传统的计算是计算密集的,限制了系统大小和模拟时间.
- 越来越多的图形处理单元 (GPU) 提供了显著加速的潜力.
研究的目的:
- 审查GPU对量子ESPRESSO进行移植的当前状态.
- 为了突出加速软件套件的最新进展.
- 提供GPU加速代码的性能基准.
主要方法:
- 使用OpenACC和CUDA Fortran来将代码卸载到GPU上.
- 专注于主要量子ESPRESSO代码的移植,包括线性响应功能.
- 在各种GPU加速架构中进行广泛的性能基准测试.
主要成果:
- 成功将关键的量子ESPRESSO代码移植到GPU已经实现.
- 显示了显著的性能改进,特别是在线性响应计算方面.
- 广泛的基准提供了对各种GPU硬件的性能增长的见解.
结论:
- 通过OpenACC和CUDA Fortran实现的GPU加速在量子ESPRESSO中得到了有效的实施.
- 增强的套件为电子结构计算提供了相当大的加速.
- 这一进步预计将使计算材料科学和相关领域的研究人员受益.
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