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

Matthew Smith, Arjen Tamerus, Phil Hasnip

Research output: Contribution to journalArticlepeer-review


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 that significant speed-ups may be gained, particularly for materials simulations using so-called "nonlocal functionals,"where speed-ups can exceed a factor of ten.

Original languageEnglish
Pages (from-to)46-55
Number of pages10
JournalComputing in Science and Engineering
Issue number1
Early online date10 Jan 2022
Publication statusPublished - 18 Feb 2022

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