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UID:submissions.supercomputing.org_SC23_sess303_rpost229@linklings.com
SUMMARY:DFToy:  A New Proxy App for DFT Calculations
DESCRIPTION:Arjen Tamerus (University of Cambridge) and Phil Hasnip (Unive
 rsity of York, England)\n\nDensity functional theory based codes are signi
 ficant users of HPC resources, often ranking among the top users of core h
 ours on these systems. However, despite their popularity and resource usag
 e, they are not very well optimised for current HPC architectures - and ar
 e 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 i
 t an excellent platform for benchmarking, experimentation and development 
 - allowing developers to research novel algorithms for DFT codes.\n\nWe wi
 ll show DFToy's use and capabilities in its current state, compare its beh
 avior to a state-of-the-art DFT code, and discuss where we will take the c
 ode going forward - including the development of a self-tuning parallel mo
 del.\n\nTag: Artificial Intelligence/Machine Learning, Architecture and Ne
 tworks, Heterogeneous Computing, I/O and File Systems, Performance Measure
 ment, Modeling, and Tools, Post-Moore Computing, Programming Frameworks an
 d System Software, Quantum Computing\n\nRegistration Category: Tech Progra
 m Reg Pass, Exhibits Reg Pass\n\n
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