GPU-accelerated multitiered iterative phasing algorithm for fluctuation X-ray scattering
© Pranay Reddy Kommera et al. 2021.
| Veröffentlicht in: | Journal of applied crystallography. - 1998. - 54(2021), Pt 4 vom: 01. Aug., Seite 1179-1188 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2021
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| Zugriff auf das übergeordnete Werk: | Journal of applied crystallography |
| Schlagworte: | Journal Article AMD GPUs CUDA programming GPU acceleration HIP programming NVIDIA GPUs fluctuation X-ray scattering multitiered iterative phasing polar Fourier transform spherical harmonic transform |
| Zusammenfassung: | © Pranay Reddy Kommera et al. 2021. 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 |
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| Beschreibung: | Date Revised 08.11.2023 published: Electronic-eCollection Citation Status PubMed-not-MEDLINE |
| ISSN: | 0021-8898 |
| DOI: | 10.1107/S1600576721005744 |