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Speeding Up Phonon Dynamic Structure Factor Calculations in Phonopy with GPU-Accelerated Computing

Workshop: XLOOP 2025: The 7th Annual Workshop on Extreme-Scale Experiment-in-the-Loop Computing

Authors: Philip Fackler (Oak Ridge National Laboratory)

Abstract: We utilized high-performance computing techniques, including GPU accelerators, to speed up calculations of the phonon dynamic structure factor used to model spectroscopy data measured at neutron and x-ray scattering facilities. This faster workflow is a first step toward experimental steering, enabling facility users to make informed decisions during beam time rather than after returning to their home institutions. A collection of functions in Phonopy, a mostly serial Python+C code, was identified as a bottleneck for high-fidelity calculations utilizing hundreds of thousands of points in reciprocal space. We created a proxy application replicating Phonopy’s 𝑟𝑢𝑛_𝑑𝑦𝑛𝑎𝑚𝑖𝑐_𝑠𝑡𝑟𝑢𝑐𝑡𝑢𝑟𝑒_𝑓 𝑎𝑐𝑡𝑜𝑟 function and used the Numba and CuPy libraries to run on the latest NVIDIA GH200 and AMD MI300A GPU accelerators. Two representative use cases, CaHgO2 and CsSnBr3, showed speedups of up to 10× and 15×, respectively. The utilization of high-performance computing accelerators showcases the potential use of Oak Ridge Leadership Computing Facility resources to rapidly analyze experimental data from the Spallation Neutron Source at Oak Ridge National Laboratory.

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