{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,19]],"date-time":"2026-02-19T04:41:24Z","timestamp":1771476084207,"version":"3.50.1"},"reference-count":17,"publisher":"Wiley","issue":"12","license":[{"start":{"date-parts":[[2024,2,13]],"date-time":"2024-02-13T00:00:00Z","timestamp":1707782400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100017223","name":"National Energy Research Scientific Computing Center","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100017223","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","award":["GM117126"],"award-info":[{"award-number":["GM117126"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Concurrency and Computation"],"published-print":{"date-parts":[[2024,5,30]]},"abstract":"<jats:title>Summary<\/jats:title><jats:p>X\u2010ray scattering experiments using free electron lasers (XFELs) are a powerful tool to determine the molecular structure and function of unknown samples (such as COVID\u201019 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\u2010collection 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\u2014sufficient time for the experiment's operators to make informed decisions. By hosting the data analysis on Cori, and by automating LCLS\u2010NERSC 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\u2010collection trends.<\/jats:p>","DOI":"10.1002\/cpe.8019","type":"journal-article","created":{"date-parts":[[2024,2,14]],"date-time":"2024-02-14T03:00:02Z","timestamp":1707879602000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Real\u2010time XFEL data analysis at SLAC and NERSC: A trial run of nascent exascale experimental data analysis"],"prefix":"10.1002","volume":"36","author":[{"given":"Johannes P.","family":"Blaschke","sequence":"first","affiliation":[{"name":"National Energy Research Scientific Computing Center Lawrence Berkeley National Laboratory  Berkeley California"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Aaron S.","family":"Brewster","sequence":"additional","affiliation":[{"name":"Molecular Biophysics and Integrated Bioimaging Division Lawrence Berkeley National Laboratory  Berkeley California"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Daniel W.","family":"Paley","sequence":"additional","affiliation":[{"name":"Molecular Biophysics and Integrated Bioimaging Division Lawrence Berkeley National Laboratory  Berkeley California"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Derek","family":"Mendez","sequence":"additional","affiliation":[{"name":"Molecular Biophysics and Integrated Bioimaging Division Lawrence Berkeley National Laboratory  Berkeley California"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Asmit","family":"Bhowmick","sequence":"additional","affiliation":[{"name":"Molecular Biophysics and Integrated Bioimaging Division Lawrence Berkeley National Laboratory  Berkeley California"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nicholas K.","family":"Sauter","sequence":"additional","affiliation":[{"name":"Molecular Biophysics and Integrated Bioimaging Division Lawrence Berkeley National Laboratory  Berkeley California"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wilko","family":"Kr\u00f6ger","sequence":"additional","affiliation":[{"name":"SLAC National Accelerator Laboratory  Menlo Park California"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Murali","family":"Shankar","sequence":"additional","affiliation":[{"name":"SLAC National Accelerator Laboratory  Menlo Park California"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Bjoern","family":"Enders","sequence":"additional","affiliation":[{"name":"National Energy Research Scientific Computing Center Lawrence Berkeley National Laboratory  Berkeley California"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Deborah","family":"Bard","sequence":"additional","affiliation":[{"name":"National Energy Research Scientific Computing Center Lawrence Berkeley National Laboratory  Berkeley California"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2024,2,13]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1107\/S2059798320000418"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1109\/XLOOP51963.2020.00006"},{"key":"e_1_2_9_4_1","unstructured":"BardD SnavelyC GerhardtL et al.The LBNL superfacility project report. arXiv preprint arXiv:2206.11992 2022. doi:10.48550\/ARXIV.2206.11992"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1080\/08940886.2023.2245700"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586\u2010021\u201004218\u20103"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598\u2010021\u201000236\u20103"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1107\/S0021889801017824"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444913000863"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1107\/S1600576716004349"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1109\/BigData52589.2021.9671421"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1109\/UrgentHPC54802.2021.00011"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1109\/INDIS.2018.00007"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1145\/3295500.3356219"},{"key":"e_1_2_9_15_1","unstructured":"SilvaF dR CasanovaH ChardK et al.Workflows community summit: advancing the state\u2010 of\u2010the\u2010art of scientific workflows management systems research and development. arXiv preprint arXiv:2106.05177 2021. doi:10.5281\/zenodo.4915801"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1145\/3219104.3219129"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1109\/SuperCompCloud51944.2020.00009"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1109\/GCE.2010.5676125"}],"container-title":["Concurrency and Computation: Practice and Experience"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cpe.8019","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,4,29]],"date-time":"2024-04-29T01:11:22Z","timestamp":1714353082000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/cpe.8019"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,2,13]]},"references-count":17,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2024,5,30]]}},"alternative-id":["10.1002\/cpe.8019"],"URL":"https:\/\/doi.org\/10.1002\/cpe.8019","archive":["Portico"],"relation":{},"ISSN":["1532-0626","1532-0634"],"issn-type":[{"value":"1532-0626","type":"print"},{"value":"1532-0634","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,2,13]]},"assertion":[{"value":"2022-12-17","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2023-12-20","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2024-02-13","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e8019"}}