Running Ensemble Workflows at Extreme Scale: Lessons Learned and Path Forward

The ever-increasing volumes of scientific data combined with sophisticated techniques for extracting information from them have led to the increasing popularity of ensemble workflows which are a collection of runs of individual workflows. A traditional approach followed by scientists to run ensembles is to rely on simple scripts to execute different runs and manage resources. This approach is not scalable and is error-prone, thereby motivating the development of workflow management systems that specialize in executing ensembles on HPC clusters. However, when the size of both the ensemble and the target system reach extreme scales, existing workflow management systems face new challenges that hamper their efficient execution. In this paper, we describe our experience scaling an ensemble workflow from the computational biology domain from the early design stages to the execution at extreme scale on Summit, a leadership class supercomputer at the Oak Ridge National Laboratory. We discuss challenges that arise when scaling ensembles to several million runs on thousands of HPC nodes. We identify challenges with composition of the ensemble itself, its execution at large scale, post-processing of the generated data, and scalability of the file system. Based on the experience acquired, we develop a generic vision of the capabilities and abstractions to add to existing workflow management systems to enable the execution of ensemble workflows at extreme scales. We believe that the understanding of these fundamental challenges will help application teams along with workflow system developers with designing the next generation of infrastructure for composing and executing extreme-scale ensemble workflows.