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Updated: Jan 6, 2026

$Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene$

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ExaFEL: extreme-scale real-time data processing for X-ray free electron laser science.

Johannes P Blaschke¹, Robert Bolotovsky², Aaron S Brewster²

¹National Energy Research Scientific Computing Center (NERSC), Lawrence Berkeley National Laboratory, Berkeley, CA, United States.

Frontiers in High Performance Computing

|October 31, 2025

Summary

This summary is machine-generated.

ExaFEL software enables real-time analysis of X-ray Free Electron Laser (XFEL) data using exascale supercomputers. This work provides a blueprint for integrating high-performance computing into scientific workflows.

Keywords:

Serial Femtosecond Crystallography Single Particle Imaging data-intensive exascale hardware acceleration high-performance computing interfacility real-time processing

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Area of Science:

Computational science
X-ray science
Data analysis

Background:

X-ray Free Electron Laser (XFEL) facilities generate large datasets.
Real-time analysis is crucial for optimizing experimental parameters.
Existing workflows require integration with High-Performance Computing (HPC) resources.

Purpose of the Study:

To present the development and application of ExaFEL software.
To share experiences integrating XFEL data analysis with exascale computing.
To outline requirements for real-time data analysis infrastructure.

Main Methods:

Development of ExaFEL, an HPC-capable XFEL data analysis software suite.
Implementation of cross-facility workflows spanning XFEL sources and HPC centers.
Performance engineering and testing on exascale supercomputers (Perlmutter and Frontier).

Main Results:

ExaFEL successfully supports real-time data analysis for Serial Femtosecond Crystallography (SFX) and Single Particle Imaging (SPI).
Demonstrated integration of LCLS data analysis with NERSC and OLCF HPC centers.
Documented experiences and lessons learned from utilizing exascale systems.

Conclusions:

ExaFEL provides a practical blueprint for integrating exascale computing into scientific workflows.
Essential data center services and institutional policies are identified for real-time analysis.
The project advances the US Department of Energy's Integrated Research Infrastructure (IRI) program.