Validity constraints for data analysis workflows

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 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, VCs can be controlled automatically by the DAW infrastructure, and violations can lead to meaningful error messages and graceful behavior (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 proof-of-concept implementation for the workflow system Nextflow.

A qualitative assessment of using ChatGPT as large language model for scientific workflow development

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 3 user studies in 2 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.Our results show a high accuracy for comprehending and explaining scientific workflows while achieving a reduced performance for modifying and extending workflow descriptions. These findings clearly illustrate the need for further research in this area.

Lotaru: Locally Predicting Workflow Task Runtimes for Resource Management on Heterogeneous Infrastructures

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.

Unveiling Patterns in Human Dominated Landscapes through Mapping the Mass of US Built Structures

Built structures increasingly dominate the Earth’s landscapes; their surging mass is currently overtaking global biomass. We here assess built structures in the conterminous US by quantifying the mass of 14 stock-building materials in eight building types and nine types of mobility infrastructures. Our high-resolution maps reveal that built structures have become 2.6 times heavier than all plant biomass across the country and that most inhabited areas are mass-dominated by buildings or infrastructure. We analyze determinants of the material intensity and show that densely built settlements have substantially lower per-capita material stocks, while highest intensities are found in sparsely populated regions due to ubiquitous infrastructures. Out-migration aggravates already high intensities in rural areas as people leave while built structures remain – highlighting that quantifying the distribution of built-up mass at high resolution is an essential contribution to understanding the biophysical basis of societies, and to inform strategies to design more resource-efficient settlements and a sustainable circular economy.

How Workflow Engines Should Talk to Resource Managers: A Proposal for a Common Workflow Scheduling Interface

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.

Workflows Community Summit 2022: A Roadmap Revolution
Towards Advanced Monitoring for Scientific Workflows

Scientific workflows consist of thousands of highly parallelized tasks executed in a distributed environment involving many components. Automatic tracing and investigation of the components' and tasks' performance metrics, traces, and behavior are necessary to support the end user with a level of abstraction since the large amount of data cannot be analyzed manually. The execution and monitoring of scientific workflows involves many components, the cluster infrastructure, its resource manager, the workflow, and the workflow tasks. All components in such an execution environment access different monitoring metrics and provide metrics on different abstraction levels. The combination and analysis of observed metrics from different components and their interdependencies are still widely unregarded.
We specify four different monitoring layers that can serve as an architectural blueprint for the monitoring responsibilities and the interactions of components in the scientific workflow execution context. We describe the different monitoring metrics subject to the four layers and how the layers interact. Finally, we examine five state-of-the-art scientific workflow management systems (SWMS) in order to assess which steps are needed to enable our four-layer-based approach.

Reshi: Recommending Resources for Scientific Workflow Tasks on Heterogeneous Infrastructures

Scientific workflows typically comprise a multitude of different processing steps which often are executed in parallel on different partitions of the input data. These executions, in turn, must be scheduled on the compute nodes of the computational infrastructure at hand. This assignment is complicated by the facts that (a) tasks typically have highly heterogeneous resource requirements and (b) in many infrastructures, compute nodes offer highly heterogeneous resources. In consequence, predictions of the runtime of a given task on a given node, as required by many scheduling algorithms, are often rather imprecise, which can lead to sub-optimal scheduling decisions.
We propose Reshi, a method for recommending task-node assignments during workflow execution that can cope with heterogeneous tasks and heterogeneous nodes. Reshi approaches the problem as a regression task, where task-node pairs are modeled as feature vectors over the results of dedicated micro benchmarks and past task executions. Based on these features, Reshi trains a regression tree model to rank and recommend nodes for each ready-to-run task, which can be used as input to a scheduler. For our evaluation, we benchmarked 27 AWS machine types using three representative workflows. We compare Reshi’s recommendations with three state-of-the-art schedulers. Our evaluation shows that Reshi outperforms HEFT by a mean makespan reduction of 7.18% and 18.01% assuming a mean task runtime prediction error of 15%.

Lotaru: Locally Estimating Runtimes of Scientific Workflow Tasks in Heterogeneous Clusters

Many scientific workflow scheduling algorithms need to be informed about task runtimes a-priori to conduct efficient scheduling. In heterogeneous cluster infrastructures, this problem becomes aggravated because these runtimes are required for each task-node pair. Using historical data is often not feasible as logs are typically not retained indefinitely and workloads as well as infrastructure changes. In contrast, online methods, which predict task runtimes on specific nodes while the workflow is running, have to cope with the lack of example runs, especially during the start-up.
In this paper, we present Lotaru, a novel online method for locally estimating task runtimes in scientific workflows on heterogeneous clusters. Lotaru first profiles all nodes of a cluster with a set of short-running and uniform microbenchmarks. Next, it runs the workflow to be scheduled on the user’s local machine with drastically reduced data to determine important task characteristics. Based on these measurements, Lotaru learns a Bayesian linear regression model to predict a task’s runtime given the input size and finally adjusts the predicted runtime specifically for each task-node pair in the cluster based on the micro-benchmark results. Due to its Bayesian approach, Lotaru can also compute robust uncertainty estimates and provides them as an input for advanced scheduling methods.
Our evaluation with five real-world scientific workflows and different datasets shows that Lotaru significantly outperforms the baselines in terms of prediction errors for homogeneous and heterogeneous clusters.

Geoflow - Novel Workflow Implementations To Facilitate Big EO Data Workflows in Nextflow
FORCE on Nextflow: Scalable Analysis of Earth Observation Data on Commodity Clusters

Modern Earth Observation (EO) often analyses hundreds of gigabytes of data from thousands of satellite images. This data usually is processed with hand-made scripts combining several tools implementing the various steps within such an analysis. A fair amount of geographers' work goes into optimization, tuning, and parallelization in such a setting. Development becomes even more complicated when compute clusters become necessary, introducing issues like scheduling, remote data access, and generally a greatly increased infrastructure complexity. Furthermore, tailor-made systems are often optimized to one specific system and cannot easily be adapted to other infrastructures. Data Analysis Workflow engines promise to relieve the workflow developer from finding custom solutions to these issues and thereby improve scalability, reproducibility, and reusability of workflows while reducing development cost at the infrastructure side. On the other hand, they require the workflow to be programmed in a particular language, to obey certain principles of distributed processing, and to properly configure and tune the execution stack, which puts additional burden to data scientists.
Here, we study this trade-off using a concrete EO workflow for long-term vegetation dynamics in the Mediterranean. The original workflow was programmed with FORCE, a custom-made framework for assembling and executing EO workflows on stand-alone servers. We ported it to the scientific workflow system Nextflow, which is capable of seamlessly orchestrating workflows over a large variety of infrastructures. We discuss the pitfalls we faced while porting the workflow, advantages and disadvantages of such an approach, and compare in detail the efficiency of both implementations on various infrastructures. We quantify the overhead in execution time incurred by the workflow engine and give hints on how to deal with heterogeneous tasks. Overall, our Nextflow implementation shows promising behavior in terms of reusability and scalability, though this does not apply to all workflow stages.