Portable Acceleration of Materials Modeling Software: CASTEP, GPUs, and OpenACC

Matthew Smith, Arjen Tamerus,Phil Hasnip

Computing in Science & Engineering（2022）

引用 3|浏览8

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摘要

In this article, we present work to port the CASTEP first-principles materials modeling program to accelerators using open accelerator (OpenACC). We discuss the challenges and opportunities presented by graphical processing units (GPU) architectures in particular, and the approach taken in the CASTEP OpenACC port. Whilst the port is still under active development, early performance results show th...

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关键词

Mathematical models,Graphics processing units,Computational modeling,Software,Bandwidth,Licenses,Hardware

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