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

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 CASTE...

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Veröffentlicht in:	Computing in science & engineering 2022-01, Vol.24 (1), p.46-55
Hauptverfasser:	Smith, Matthew, Tamerus, Arjen, Hasnip, Phil
Format:	Artikel
Sprache:	eng
Schlagworte:	Acceleration Bandwidth Computational modeling First principles Graphics processing units Hardware Licenses Mathematical models Modelling Software
Online-Zugang:	Volltext
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