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Scientific workflows have become ubiquitous across scientific fields, and their execution methods and systems continue to be the subject of research and development. Most experimental evaluations of these workflows rely on workflow instances, which can be either real-world or synthetic, to ensure relevance to current application domains or explore hypothetical/future scenarios. The WfCommons project addresses this need by providing data and tools to support such evaluations. In this paper, we present an overview of WfCommons and describe two recent developments. Firstly, we introduce a workflow execution "tracer" for NextFlow, which significantly enhances the set of real-world instances available in WfCommons. Secondly, we describe a workflow instance "translator" that enables the execution of any real-world or synthetic WfCommons workflow instance using Dask. Our contributions aim to provide researchers and practitioners with more comprehensive resources for evaluating scientific workflows. 

Scientific breakthroughs in biomolecular methods and improvements in hardware technology have shifted from a long-running simulation to a large set of shorter simulations running simultaneously, called an ensemble. In an ensemble, simulations are usually coupled with analyses of data produced by the simulations. In situ methods can be used to analyze large volumes of data generated by scientific simulations at runtime (i.e., simulations and analyses are performed concurrently). In this work, we study the execution of ensemble-based simulations paired with in situ analyses using in-memory staging methods. Using an ensemble of molecular dynamics in situ workflows with multiple simulations and analyses, we first show that collecting traditional metrics such as makespan, instructions per cycle, memory usage, or cache miss ratio is not sufficient to characterize complex behaviors of ensembles. We propose a method to evaluate the performance of ensembles of workflows that captures multiple resource usage aspects: resource efficiency, resource allocation, and resource provisioning. Experimental results demonstrate that the proposed method can effectively distinguish the performance of different component placements in an ensemble with up to 32 ensemble members. By evaluating different co-location scenarios, our proposed performance indicators demonstrate benefits of co-locating simulation and coupled analyses within a compute node. 

Scientific breakthroughs in biomolecular methods and improvements in hardware technology have shifted from a single long-running simulation to a large set of shorter simulations running simultaneously, called an ensemble. In an ensemble, each independent simulation is usually coupled with several analyses that apply identical or distinct algorithms on data produced by the corresponding simulation. Today, In situ methods are used to analyze large volumes of data generated by scientific simulations at runtime. This work studies the execution of ensemble-based simulations paired with In situ analyses using in-memory staging methods. Because simulations and analyses forming an ensemble typically run concurrently, deploying an ensemble requires efficient co-location-aware strategies, making sure the data flow between simulations and analyses that form an In situ workflow is efficient. Using an ensemble of molecular dynamics In situ workflows with multiple simulations and analyses, we first show that collecting traditional metrics such as makespan, instructions per cycle, memory usage, or cache miss ratio is not sufficient to characterize the complex behaviors of ensembles. Thus, we propose a method to evaluate the performance of ensembles of workflows that captures resource usage (efficiency), resource allocation, and component placement. Experimental results demonstrate that our proposed method can effectively capture the performance of different component placements in an ensemble. By evaluating different co-location scenarios, our performance indicator demonstrates improvements of up to four orders of magnitude when co-locating simulation and coupled analyses within a single computational host. 

Improving energy efficiency has become necessary to enable sustainable computational science. At the same time, scientific workflows are key in facilitating distributed computing in virtually all domain sciences. As data and computational requirements increase, I/O-intensive workflows have become prevalent. In this work, we evaluate the ability of twopopular energy-aware workflow scheduling algorithms to provide effective schedules for this class of workflow applications, that is, schedules that strike a good compromise between workflow execution time and energy consumption. These two algorithms make decisions based on a widely used power consumption model that simply assumes linear correlation to CPU usage. Previous work has shown this model to be inaccurate, in particular for modeling power consumption of I/O-intensive workflow executions, and has proposed an accurate model. We evaluate the effectiveness of the two aforementioned algorithms based on this accurate model. We find that, when making their decisions, these algorithms can underestimate power consumption by up to 360{\%}, which makes it unclear how well these algorithm would fare in practice. To evaluate the benefit of using the more accurate power consumption model in practice, we propose a simple scheduling algorithm that relies on this model to balance the I/O load across the available compute resources. Experimental results show that this algorithm achieves more desirable compromises between energy consumption and workflow execution time than the two popular algorithms.