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GPU‐accelerated multitiered iterative phasing algorithm for fluctuation X‐ray scattering
Author(s) -
Kommera Pranay Reddy,
Ramakrishnaiah Vinay,
Sweeney Christine,
Donatelli Jeffrey,
Zwart Petrus H.
Publication year - 2021
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576721005744
Subject(s) - cuda , software portability , computer science , computational science , algorithm , parallel computing , acceleration , graphics , computer graphics (images) , physics , classical mechanics , programming language
The multitiered iterative phasing (MTIP) algorithm is used to determine the biological structures of macromolecules from fluctuation scattering data. It is an iterative algorithm that reconstructs the electron density of the sample by matching the computed fluctuation X‐ray scattering data to the external observations, and by simultaneously enforcing constraints in real and Fourier space. This paper presents the first ever MTIP algorithm acceleration efforts on contemporary graphics processing units (GPUs). The Compute Unified Device Architecture (CUDA) programming model is used to accelerate the MTIP algorithm on NVIDIA GPUs. The computational performance of the CUDA‐based MTIP algorithm implementation outperforms the CPU‐based version by an order of magnitude. Furthermore, the Heterogeneous‐Compute Interface for Portability (HIP) runtime APIs are used to demonstrate portability by accelerating the MTIP algorithm across NVIDIA and AMD GPUs.