The Linac Coherent Light Source (LCLS) is an X- ray free electron laser (XFEL) facility enabling the study of the structure and dynamics of single macromolecules. A major upgrade will bring the repetition rate of the X-ray source from 120 to 1 million pulses per second. Exascale high performance computing (HPC) capabilities will be required to process the corresponding data rates. We present SpiniFEL, an application used for structure determination of proteins from single-particle imaging (SPI) experiments. An emerging technique for imaging individual proteins and other large molecular complexes by outrunning radiation damage, SPI breaks free from the need for crystallization (which is difficult for some proteins) and allows for imaging molecular dynamics at near ambient conditions. SpiniFEL is being developed to run on supercomputers in near real-time while an experiment is taking place, so that the feedback about the data can guide the data collection strategy. We describe here how we reformulated the mathematical framework for parallelizable implementation and accelerated the most compute intensive parts of the application. We also describe the use of Pygion, a Python interface for the Legion task-based programming model and compare to our existing MPI+GPU implementation.
We present Task Bench, a parameterized benchmark designed to explore the performance of parallel and distributed programming systems under a variety of application scenarios. Task Bench lowers the barrier to benchmarking multiple programming systems by making the implementation for a given system orthogonal to the benchmarks themselves: every benchmark constructed with Task Bench runs on every Task Bench implementation. Furthermore, Task Benchs parameterization enables a wide variety of benchmark scenarios that distill the key characteristics of larger applications. We conduct a comprehensive study with implementations of Task Bench in 15 programming systems on up to 256 Haswell nodes of the Cori supercomputer. We introduce a novel metric, minimum effective task granularity to study the baseline runtime overhead of each system. We show that when running at scale, 100 {mu}s is the smallest granularity that even the most efficient systems can reliably support with current technologies. We also study each systems scalability, ability to hide communication and mitigate load imbalance.
