Leveraging Reinforcement Learning for Task Resource Allocation in Scientific Workflows

Scientific workflows are designed as directed acyclic graphs (DAGs) and consist of multiple dependent task definitions. They are executed over a large amount of data, often resulting in thousands of tasks with heterogeneous compute requirements and long runtimes, even on cluster infrastructures. In order to optimize the workflow performance, enough resources, e.g., CPU and memory, need to be provisioned for the respective tasks. Typically, workflow systems rely on user resource estimates which are known to be highly error-prone and can result in over- or underprovisioning. While resource overprovisioning leads to high resource wastage, underprovisioning can result in long runtimes or even failed tasks. In this paper, we propose two different reinforcement learning approaches based on gradient bandits and Q-learning, respectively, in order to minimize resource wastage by selecting suitable CPU and memory allocations. We provide a prototypical implementation in the well-known scientific workflow management system Nextflow, evaluate our approaches with five workflows, and compare them against the default resource configurations and a state-of-the-art feedback loop baseline. The evaluation yields that our reinforcement learning approaches significantly reduce resource wastage compared to the default configuration. Further, our approaches also reduce the allocated CPU hours compared to the state-of-the-art feedback loop by 6.79% and 24.53%.Comment: Paper accepted in 2022 IEEE International Conference on Big Data Workshop BPOD 202

Predicting Dynamic Memory Requirements for Scientific Workflow Tasks

With the increasing amount of data available to scientists in disciplines as diverse as bioinformatics, physics, and remote sensing, scientific workflow systems are becoming increasingly important for composing and executing scalable data analysis pipelines. When writing such workflows, users need to specify the resources to be reserved for tasks so that sufficient resources are allocated on the target cluster infrastructure. Crucially, underestimating a task's memory requirements can result in task failures. Therefore, users often resort to overprovisioning, resulting in significant resource wastage and decreased throughput. In this paper, we propose a novel online method that uses monitoring time series data to predict task memory usage in order to reduce the memory wastage of scientific workflow tasks. Our method predicts a task's runtime, divides it into k equally-sized segments, and learns the peak memory value for each segment depending on the total file input size. We evaluate the prototype implementation of our method using workflows from the publicly available nf-core repository, showing an average memory wastage reduction of 29.48% compared to the best state-of-the-art approac

Scalable HPC & AI infrastructure for COVID-19 therapeutics

COVID-19 has claimed more than 2.7 × 106 lives and resulted in over 124 × 106 infections. There is an urgent need to identify drugs that can inhibit SARS-CoV-2. We discuss innovations in computational infrastructure and methods that are accelerating and advancing drug design. Specifically, we describe several methods that integrate artificial intelligence and simulation-based approaches, and the design of computational infrastructure to support these methods at scale. We discuss their implementation, characterize their performance, and highlight science advances that these capabilities have enabled

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 fulfilled. 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 another 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 exemplary implementation of this API for 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.Comment: Paper accepted in: 2023 23rd IEEE International Symposium on Cluster, Cloud and Internet Computing (CCGrid

Failure-awareness and dynamic adaptation in data scheduling

Over the years, scientific applications have become more complex and more data intensive. Especially large scale simulations and scientific experiments in areas such as physics, biology, astronomy and earth sciences demand highly distributed resources to satisfy excessive computational requirements. Increasing data requirements and the distributed nature of the resources made I/O the major bottleneck for end-to-end application performance. Existing systems fail to address issues such as reliability, scalability, and efficiency in dealing with wide area data access, retrieval and processing. In this study, we explore data-intensive distributed computing and study challenges in data placement in distributed environments. After analyzing different application scenarios, we develop new data scheduling methodologies and the key attributes for reliability, adaptability and performance optimization of distributed data placement tasks. Inspired by techniques used in microprocessor and operating system architectures, we extend and adapt some of the known low-level data handling and optimization techniques to distributed computing. Two major contributions of this work include (i) a failure-aware data placement paradigm for increased fault-tolerance, and (ii) adaptive scheduling of data placement tasks for improved end-to-end performance. The failure-aware data placement includes early error detection, error classification, and use of this information in scheduling decisions for the prevention of and recovery from possible future errors. The adaptive scheduling approach includes dynamically tuning data transfer parameters over wide area networks for efficient utilization of available network capacity and optimized end-to-end data transfer performance