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DOE OSTI · 2575304

Workflows for Science: A comprehensive guide for ensemble workflow tools usage with applications on OLCF systems

Georgiadou, Antigoni [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000209776310)·Monge Camacho, Henry [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000292577813)·Sohail, Tanvir [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)]·Ghosh, Swarnava [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000338005264)·Asthagiri, Dilip [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000158690807)·Bykov, Dmytro [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)]·Athawale, Tushar [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000331636274)·Titov, Mikhail [Brookhaven National Laboratory (BNL), Upton, NY (United States)]·Turilli, Matteo [Rutgers University, Camden, NJ (United States)]·Jha, Shantenu [Princeton Plasma Physics Laboratory (PPPL), Princeton, NJ (United States)]·Maheshwari, Ketan [ORNL] (ORCID:000000033800662X)·Ferreira Da Silva, Rafael [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000217200928)·Dietz, Dan [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0009000801165460)·Ghorbani, Maziar [Brunel University London, UK]·Suleimenova, Diana [Brunel University, London (United Kingdom)]·Coveney, Peter [Univ. College London, Surrey (United Kingdom)]·Beck, Tom [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000189737145)
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Abstract

The growing demand for robust computational and workflow environments for scientific applications and user communities at the Oak Ridge Leadership Computing Facility (OLCF) has prompted collaboration with ensemble tools development teams and facility users to produce this technical paper. We connect science applications to the RADICAL-Pilot (RP) workflow tool to execute ensemble instantiations using the Frontier supercomputer. The documented installation, usage, and execution demonstrates how RP streamlines scientific workflows at OLCF. We outline the specific steps OLCF users can follow to integrate this tool with their applications and advance their research. This document stands as a comprehensive guide to OLCF users of ensemble workflow tools with examples on real applications using the Frontier supercomputer.

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Georgiadou, Antigoni [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000209776310), Monge Camacho, Henry [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000292577813), Sohail, Tanvir [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)], Ghosh, Swarnava [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000338005264), Asthagiri, Dilip [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000158690807), Bykov, Dmytro [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)], Athawale, Tushar [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000331636274), Titov, Mikhail [Brookhaven National Laboratory (BNL), Upton, NY (United States)], Turilli, Matteo [Rutgers University, Camden, NJ (United States)], Jha, Shantenu [Princeton Plasma Physics Laboratory (PPPL), Princeton, NJ (United States)], Maheshwari, Ketan [ORNL] (ORCID:000000033800662X), Ferreira Da Silva, Rafael [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000217200928), Dietz, Dan [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0009000801165460), Ghorbani, Maziar [Brunel University London, UK], Suleimenova, Diana [Brunel University, London (United Kingdom)], Coveney, Peter [Univ. College London, Surrey (United Kingdom)], Beck, Tom [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000189737145). 2025-04-01. Workflows for Science: A comprehensive guide for ensemble workflow tools usage with applications on OLCF systems. https://doi.org/10.2172/2575304

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