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The Linac Coherent Light Source (LCLS) is an X- ray free electron laser(XFEL) facility enabling the study of the structure and dynamics of singlemacromolecules. A major upgrade will bring the repetition rate of the X-raysource from 120 to 1 million pulses per second. Exascale high performancecomputing (HPC) capabilities will be required to process the corresponding datarates. We present SpiniFEL, an application used for structure determination ofproteins from single-particle imaging (SPI) experiments. An emerging techniquefor imaging individual proteins and other large molecular complexes byoutrunning radiation damage, SPI breaks free from the need for crystallization(which is difficult for some proteins) and allows for imaging moleculardynamics at near ambient conditions. SpiniFEL is being developed to run onsupercomputers in near real-time while an experiment is taking place, so thatthe feedback about the data can guide the data collection strategy. We describehere how we reformulated the mathematical framework for parallelizableimplementation and accelerated the most compute intensive parts of theapplication. We also describe the use of Pygion, a Python interface for theLegion task-based programming model and compare to our existing MPI+GPUimplementation.

Scaling and Acceleration of Three-dimensional Structure Determination for Single-Particle Imaging Experiments with SpiniFEL