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DTSTART;TZID=Europe/Stockholm:20240604T100400
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UID:submissions.pasc-conference.org_PASC24_sess158_pos155@linklings.com
SUMMARY:P53 - Workflow Automation for Verified High-Performance Molecular-
 Continuum Flow Simulations
DESCRIPTION:Poster\n\nJohannes Michaelis and Olaf Schenk (Università della
  Svizzera italiana)\n\nThe Macro-Micro-Coupling Tool (MaMiCo) is an advanc
 ed CFD simulation framework enabling scientists to seamlessly integrate co
 ntinuum mechanics and molecular dynamics simulations for comprehensive flu
 id behavior analyses on multiple scales. Due to the labor-intensive and er
 ror-prone process of manually configuring CFD simulations with MaMiCo, inv
 olving numerous parameters, automated workflows are highly desirable for e
 fficient and reliable results.\nWithin the context of a four-months intern
 ship encompassing a Master's thesis, a workflow automation tool for the Ma
 MiCo framework is developed based on FabSim3. FabSim3, a middleware automa
 tion tool, facilitates connections to remote machines, gathers system info
 rmation, installs software and dependencies, executes arrays of predefined
  jobs, manages data, logs activities, and transfers data between local and
  remote machines. FabSim3's plugin architecture empowers developers to cre
 ate plugins for specific software, offering the highest degree of flexibil
 ity and customization of workflow automation.\nThe development of the FabS
 im3 plugin "FabMaMiCo" aims to simplify the process of setting up single o
 r arrays of simulation executions with MaMiCo, thereby reducing error susc
 eptibility and achieving a more robust pathway to scientifically validated
  and relevant CFD insights.\nThe internship is part of the EUMaster4HPC pr
 ogramme and the resulting Master's thesis is supervised by Prof. Schenk, P
 rof. Neumann and Prof. Köstler.\n\nSession Chair: Iva Kavcic (Met Office)
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