Real‐time XFEL data analysis at SLAC and NERSC: A trial run of nascent exascale experimental data analysis

• Published in: Concurrency and computation 2024-05, Vol.36 (12), p.n/a
• Main Authors: Blaschke, Johannes P., Brewster, Aaron S., Paley, Daniel W., Mendez, Derek, Bhowmick, Asmit, Sauter, Nicholas K., Kröger, Wilko, Shankar, Murali, Enders, Bjoern, Bard, Deborah
• Format: Article
• Language: English
• Subjects: Algorithms; Coherent light; Data acquisition; Data analysis; Decision analysis; distributed, parallel, and cluster computing; Experiments; Free electron lasers; INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY; Light sources; MATHEMATICS AND COMPUTING; Molecular structure; real-time, and urgent high-performance computing; Workflow
• ISSN: 1532-0626; 1532-0634
• DOI: 10.1002/cpe.8019

Summary X‐ray scattering experiments using free electron lasers (XFELs) are a powerful tool to determine the molecular structure and function of unknown samples (such as COVID‐19 viral proteins). XFEL experiments are a challenge to computing in two ways: (i) due to the high cost of running XFELs, a fast turnaround time from data acquisition to data analysis is essential to make informed decisions on experimental protocols; (ii) data‐collection rates are growing exponentially, requiring new scalable algorithms. Here we report our experiences analyzing data from two experiments at the Linac Coherent Light Source (LCLS) during September 2020. Raw data were analyzed on NERSC's Cori XC40 system, using the Superfacility paradigm: our workflow automatically moves raw data between LCLS and NERSC, where it is analyzed using the software package CCTBX. We achieved real time data analysis with a turnaround time from data acquisition to full molecular reconstruction in as little as 10 min—sufficient time for the experiment's operators to make informed decisions. By hosting the data analysis on Cori, and by automating LCLS‐NERSC interoperability, we achieved a data analysis rate which matches the data acquisition rate. Completing data analysis within 10 min is a first for XFEL experiments and an important milestone if we are to keep up with data‐collection trends.