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P53 - Workflow Automation for Verified High-Performance Molecular-Continuum Flow Simulations

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CEST
Climate, Weather and Earth Sciences
Chemistry and Materials
Computer Science, Machine Learning, and Applied Mathematics
Applied Social Sciences and Humanities
Engineering
Life Sciences
Physics
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Description

The Macro-Micro-Coupling Tool (MaMiCo) is an advanced CFD simulation framework enabling scientists to seamlessly integrate continuum mechanics and molecular dynamics simulations for comprehensive fluid behavior analyses on multiple scales. Due to the labor-intensive and error-prone process of manually configuring CFD simulations with MaMiCo, involving numerous parameters, automated workflows are highly desirable for efficient and reliable results.Within the context of a four-months internship encompassing a Master's thesis, a workflow automation tool for the MaMiCo framework is developed based on FabSim3. FabSim3, a middleware automation tool, facilitates connections to remote machines, gathers system information, 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 create plugins for specific software, offering the highest degree of flexibility and customization of workflow automation.The development of the FabSim3 plugin "FabMaMiCo" aims to simplify the process of setting up single or arrays of simulation executions with MaMiCo, thereby reducing error susceptibility and achieving a more robust pathway to scientifically validated and relevant CFD insights.The internship is part of the EUMaster4HPC programme and the resulting Master's thesis is supervised by Prof. Schenk, Prof. Neumann and Prof. Köstler.

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