SC23 Proceedings

The International Conference for High Performance Computing, Networking, Storage, and Analysis

Research Posters Archive

DFToy: A New Proxy App for DFT Calculations

Authors: Arjen Tamerus (University of Cambridge) and Phil Hasnip (University of York, England)

Abstract: Density functional theory based codes are significant users of HPC resources, often ranking among the top users of core hours on these systems. However, despite their popularity and resource usage, they are not very well optimised for current HPC architectures - and are not easily adapted. We present DFToy, a new proxy-app for DFT codes that is accessible, easy to understand and FOSS. DFToy's accessibility makes it an excellent platform for benchmarking, experimentation and development - allowing developers to research novel algorithms for DFT codes.

We will show DFToy's use and capabilities in its current state, compare its behavior to a state-of-the-art DFT code, and discuss where we will take the code going forward - including the development of a self-tuning parallel model.

Best Poster Finalist (BP): no

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