26–27 Sept 2022
DESY Hamburg
Europe/Berlin timezone

Real-time data processing for serial X-ray crystallography at PETRA III

Not scheduled
20m
Foyer of the Central Library / Building 04.7 (Forschungszentrum Jülich)

Foyer of the Central Library / Building 04.7

Forschungszentrum Jülich

Poster with possible speed talk Data Management and Analysis Conference Dinner with Poster exhibit

Speaker

Dr Thomas White (FS-SC)

Description

We have implemented a system for fully real-time data processing during a serial X-ray diffraction experiment, with (in principle) no need to store image data on disk. Using the CrystFEL software in combination with the ASAP::O data framework, frames from a 16 megapixel Dectris EIGER2 X detector were searched for peaks, indexed and integrated at the maximum full-frame readout speed of 133 frames per second. The pipeline produced un-merged Bragg reflection intensity measurements which could be directly scaled and merged in order to solve the structure.

By carefully optimizing the analysis software and processing parameters, we have been able to reduce the amount of CPU power needed to keep up with the data flow. Whereas around 1,800 cores were needed on our first attempt, now only around 24 are required. This contribution will discuss what we learnt from this process, and touch on the possible implications for experimental design.

Primary author

Dr Thomas White (FS-SC)

Co-authors

Tim Schoof (DESY) Aleksandra Tolstikova (FS-SC Photon Science Scientific Computing) Sergey Yakubov (IT (IT Scientific Computing)) Dr Valerio Mariani (LCLS) Alessandra Henkel (FS-CFEL-1 (Forschung mit Photonen Experimente 1)) Bjarne Klopprogge (FS-CFEL-1 (Forschung mit Photonen Experimente 1)) Andreas Prester (Universitätsklinikum Hamburg-Eppendorf) Mr Stijn de Graaf (CFEL) Marina Galchenkova (FS-CFEL-1 (Forschung mit Photonen Experimente 1)) Oleksandr Yefanov (FS-CFEL-1 (Forschung mit Photonen Experimente 1)) Jan Meyer (FS-CFEL-1-BMX (FS-CFEL-1 Fachgruppe BMX)) Guillaume Pompidor (DESY) Juergen Hannappel (IT (IT Scientific Computing)) Dominik Oberthür (DESY) Johanna Hakanpaeae (FS-PETRA-D (FS-PET-D Fachgruppe P11)) Martin Gasthuber (IT (IT Scientific Computing)) Anton Barty (FS-SC (Scientific computing))

Presentation materials

There are no materials yet.