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

TY - JOUR

T1 - Portable Acceleration of Materials Modeling Software

T2 - CASTEP, GPUs, and OpenACC

AU - Smith, Matthew

AU - Tamerus, Arjen

AU - Hasnip, Phil

N1 - Publisher Copyright: © 2022 The Author(s)

PY - 2022/2/18

Y1 - 2022/2/18

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85123382721&partnerID=8YFLogxK

U2 - 10.1109/MCSE.2022.3141714

DO - 10.1109/MCSE.2022.3141714

M3 - Article

AN - SCOPUS:85123382721

SN - 1521-9615

VL - 24

SP - 46

EP - 55

JO - Computing in Science and Engineering

JF - Computing in Science and Engineering

IS - 1

ER -