Many resource management techniques for task scheduling, energy and carbon efficiency, and cost optimization in workflows rely on a-priori task runtime knowledge. Building runtime prediction models on historical data is often not feasible in practice as workflows, their input data, and the cluster infrastructure change. Online methods, on the other hand, which estimate task runtimes on specific machines while the workflow is running, have to cope with a lack of measurements during start-up. Frequently, scientific workflows are executed on heterogeneous infrastructures consisting of machines with different CPU, I/O, and memory configurations, further complicating predicting runtimes due to different task runtimes on different machine types.
This paper presents Lotaru, a method for locally predicting the runtimes of scientific workflow tasks before they are executed on heterogeneous compute clusters. Crucially, our approach does not rely on historical data and copes with a lack of training data during the start-up. To this end, we use microbenchmarks, reduce the input data to quickly profile the workflow locally, and predict a task’s runtime with a Bayesian linear regression based on the gathered data points from the local workflow execution and the microbenchmarks. Due to its Bayesian approach, Lotaru provides uncertainty estimates that can be used for advanced scheduling methods on distributed cluster infrastructures.
In our evaluation with five real-world scientific workflows, our method outperforms two state-of-the-art runtime prediction baselines and decreases the absolute prediction error by more than 12.5%. In a second set of experiments, the prediction performance of our method, using the predicted runtimes for state-of-the-art scheduling, carbon reduction, and cost prediction, enables results close to those achieved with perfect prior knowledge of runtimes.

Nowadays, many scientific workflows from different domains, such as Remote Sensing, Astronomy, and Bioinformatics, are executed on large computing infrastructures managed by resource managers. Scientific workflow management systems (SWMS) support the workflow execution and communicate with the infrastructures' resource managers. However, the communication between SWMS and resource managers is complicated by a) inconsistent interfaces between SMWS and resource managers and b) the lack of support for workflow dependencies and workflow-specific properties.
To tackle these issues, we developed the Common Workflow Scheduler Interface (CWSI), a simple yet powerful interface to exchange workflow-related information between a SWMS and a resource manager, making the resource manager workflow-aware. The first prototype implementations show that the CWSI can reduce the makespan already with simple but workflow-aware strategies up to 25%. In this paper, we show how existing workflow resource management research can be integrated into the CWSI.

Scientific workflow systems are increasingly popular for expressing and executing complex data analysis pipelines over large datasets, as they offer reproducibility, dependability, and scalability of analyses by automatic parallelization on large compute clusters. However, implementing workflows is difficult due to the involvement of many black-box tools and the deep infrastructure stack necessary for their execution. Simultaneously, user-supporting tools are rare, and the number of available examples is much lower than in classical programming languages. To address these challenges, we investigate the efficiency of Large Language Models (LLMs), specifically ChatGPT, to support users when dealing with scientific workflows. We performed three user studies in two scientific domains to evaluate ChatGPT for comprehending, adapting, and extending workflows. Our results indicate that LLMs efficiently interpret workflows but achieve lower performance for exchanging components or purposeful workflow extensions. We characterize their limitations in these challenging scenarios and suggest future research directions.

Porting a scientific data analysis workflow (DAW) to a cluster infrastructure, a new software stack, or even only a new dataset with some notably different properties is often challenging. Despite the structured definition of the steps (tasks) and their interdependencies during a complex data analysis in the DAW specification, relevant assumptions may remain unspecified and implicit. Such hidden assumptions often lead to crashing tasks without a reasonable error message, poor performance in general, non-terminating executions, or silent wrong results of the DAW, to name only a few possible consequences. Searching for the causes of such errors and drawbacks in a distributed compute cluster managed by a complex infrastructure stack, where DAWs for large datasets typically are executed, can be tedious and time-consuming.
We propose validity constraints (VCs) as a new concept for DAW languages to alleviate this situation. A VC is a constraint specifying some logical conditions that must be fulfilled at certain times for DAW executions to be valid. When defined together with a DAW, VCs help to improve the portability, adaptability, and reusability of DAWs by making implicit assumptions explicit. Once specified, VC can be controlled automatically by the DAW infrastructure, and violations can lead to meaningful error messages and graceful behaviour (e.g., termination or invocation of repair mechanisms). We provide a broad list of possible VCs, classify them along multiple dimensions, and compare them to similar concepts one can find in related fields. We also provide a first sketch for VCs' implementation into existing DAW infrastructures.

Scientific workflow management systems (SWMSs) and resource managers together ensure that tasks are scheduled on provisioned resources so that all dependencies are obeyed, and some optimization goal, such as makespan minimization, is achieved. In practice, however, there is no clear separation of scheduling responsibilities between an SWMS and a resource manager because there exists no agreed-upon separation of concerns between their different components. This has two consequences. First, the lack of a standardized API to exchange scheduling information between SWMSs and resource managers hinders portability. It incurs costly adaptations when a component should be replaced by a different one (e.g., an SWMS with another SWMS on the same resource manager). Second, due to overlapping functionalities, current installations often actually have two schedulers, both making partial scheduling decisions under incomplete information, leading to suboptimal workflow scheduling.
In this paper, we propose a simple REST interface between SWMSs and resource managers, which allows any SWMS to pass dynamic workflow information to a resource manager, enabling maximally informed scheduling decisions. We provide an implementation of this API as an example, using Nextflow as an SWMS and Kubernetes as a resource manager. Our experiments with nine real-world workflows show that this strategy reduces makespan by up to 25.1% and 10.8% on average compared to the standard Nextflow/Kubernetes configuration. Furthermore, a more widespread implementation of this API would enable leaner code bases, a simpler exchange of components of workflow systems, and a unified place to implement new scheduling algorithms.