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Performance and scaling improvements for CASTEP

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Castep is one of the leading simulation codes for ab-initio calculation of material properties. In this talk, I discuss several projects that have aimed to improve the performance of CASTEP across several architectures. In particular I will talk about improving the scaling capability of CASTEP on traditional HPC hardware, the development of a prototype GPU port using OpenACC, and improving vectorisability of the code for modern and upcoming CPU architectures. We aim to give both a general overview of the technologies and techniques used and the specific implementation in CASTEP .

This talk is part of the RSE Seminars series.

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