The Prime Directive A ‘minimal interference’ approach to GPU acceleration in the CASTEP code

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CASTEP is a leading “first principles” materials simulation program, using quantum mechanics to predict materials’ electronic, chemical and mechanical properties. It is written in modern Fortran according to good software engineering principles, and uses MPI + OpenMP for efficient CPU parallelism.

In this talk, Phil Hasnip, Research Software Engineering Fellow based at the University of York, will discuss how OpenACC is being used to enable GPU offloading in CASTEP, highlighting both the successes and the current challenges. Performance results from the latest developments will be presented, including on the UK’s Tier-2 Bede IBM Power9 facility, where GPU-enabled simulation speeds routinely exceed x4 those of the CPU-only version.

By: OpenACC
Title: The Prime Directive A ”minimal interference” approach to GPU acceleration in the CASTEP code
Sourced From: www.youtube.com/watch?v=qRwL6igsxqk

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