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Improvements to Hardware-Accelerated 3D Single Particle Imaging Data Reconstruction
DescriptionFast analysis of scientific data from X-ray free electron laser (XFEL) experimental facilities is key for supporting real-time decisions that efficiently use these facilities to speed up scientific discovery. Our research shows gains obtained using graphics processing units (GPUs) to accelerate 3D reconstruction of Single Particle Imaging (SPI) X-ray diffraction data. We achieve a 4X speedup over the previous GPU implementation, 50% better image reconstruction resolution, and 485X speedup when calculating resolution compared to the existing implementation. We showcase techniques to optimize per-node computational efficiency, increase scalability and improve the accuracy of SPI by using better algorithms, improving data movement and accesses, reusing data structures, and reducing memory fragmentation.