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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. 

Runtime systems that automate the execution of applications on distributed cyberinfrastructures need to make scheduling deci- sions. Researchers have proposed many scheduling algorithms, but most of them are designed based on analytical models and assumptions that may not hold in practice. The literature is thus rife with algorithms that have been evaluated only within the scope of their underlying as- sumptions but whose practical effectiveness is unclear. It is thus difficult for developers to decide which algorithm to implement in their runtime systems. To obviate the above difficulty, we propose an approach by which the runtime system executes, throughout application execution, simulations of this very execution. Each simulation is for a different algorithm in a scheduling algorithm portfolio, and the best algorithm is selected based on simulation results. The main objective of this work is to evaluate the feasibility and potential merit of this portfolio scheduling approach, even in the presence of simulation inaccuracy, when compared to the traditional one-algorithm approach. We perform this evaluation via a case study in the context of scientific workflows. Our main finding is that portfolio scheduling can outperform the best one-algorithm approach even in the presence of relatively large simulation inaccuracies. 

The prevalence of scientific workflows with high computational demands calls for their execution on various distributed computing platforms, including large-scale leadership-class high-performance computing (HPC) clusters. To handle the deployment, monitoring, and optimization of workflow executions, many workflow systems have been developed over the past decade. There is a need for workflow benchmarks that can be used to evaluate the performance of workflow systems on current and future software stacks and hardware platforms. We present a generator of realistic workflow benchmark specifications that can be translated into benchmark code to be executed with current workflow systems. Our approach generates workflow tasks with arbitrary performance characteristics (CPU, memory, and I/O usage) and with realistic task dependency structures based on those seen in production workflows. We present experimental results that show that our approach generates benchmarks that are representative of production workflows, and conduct a case study to demonstrate the use and usefulness of our generated benchmarks to evaluate the performance of workflow systems under different configuration scenarios. 

It is typical in High Performance Computing (HPC) courses to give students access to HPC platforms so that they can benefit from hands-on learning opportunities. Using such platforms, however, comes with logistical and pedagogical challenges. For instance, a logistical challenge is that access to representative platforms must be granted to students, which can be difficult for some institutions or course modalities; and a pedagogical challenge is that hands-on learning opportunities are constrained by the configurations of these platforms. A way to address these challenges is to instead simulate program executions on arbitrary HPC platform configurations. In this work we focus on simulation in the specific context of distributed-memory computing and MPI programming education. While using simulation in this context has been explored in previous works, our approach offers two crucial advantages. First, students write standard MPI programs and can both debug and analyze the performance of their programs in simulation mode. Second, large-scale executions can be simulated in short amounts of time on a single standard laptop computer. This is possible thanks to SMPI, an MPI simulator provided as part of SimGrid. After detailing the challenges involved when using HPC platforms for HPC education and providing background information about SMPI, we present SMPI Courseware. SMPI Courseware is a set of in-simulation assignments that can be incorporated into HPC courses to provide students with hands-on experience for distributed-memory computing and MPI programming learning objectives. We describe some these assignments, highlighting how simulation with SMPI enhances the student learning experience. 

Scientific workflows are used routinely in numerous scientific domains, and Workflow Management Systems (WMSs) have been developed to orchestrate and optimize workflow executions on distributed platforms. WMSs are complex software systems that interact with complex software infrastructures. Most WMS research and development activities rely on empirical experiments conducted with full-fledged software stacks on actual hardware platforms. Such experiments, however, are limited to hardware and software infrastructures at hand and can be labor- and/or time-intensive. As a result, relying solely on real-world experiments impedes WMS research and development. An alternative is to conduct experiments in simulation. In this work we present WRENCH, a WMS simulation framework, whose objectives are (i)~accurate and scalable simulations; and (ii)~easy simulation software development. WRENCH achieves its first objective by building on the SimGrid framework. While SimGrid is recognized for the accuracy and scalability of its simulation models, it only provides low-level simulation abstractions and thus large software development efforts are required when implementing simulators of complex systems. WRENCH thus achieves its second objective by providing high-level and directly re-usable simulation abstractions on top of SimGrid. After describing and giving rationales for WRENCH's software architecture and APIs, we present a case study in which we apply WRENCH to simulate the Pegasus production WMS. We report on ease of implementation, simulation accuracy, and simulation scalability so as to determine to which extent WRENCH achieves its two above objectives. We also draw both qualitative and quantitative comparisons with a previously proposed workflow simulator.