Toward Smart Scheduling in Tapis

The Tapis framework provides APIs for automating job execution on remote resources, including HPC clusters and servers running in the cloud. Tapis can simplify the interaction with remote cyberinfrastructure (CI), but the current services require users to specify the exact configuration of a job to run, including the system, queue, node count, and maximum run time, among other attributes. Moreover, the remote resources must be defined and configured in Tapis before a job can be submitted. In this paper, we present our efforts to develop an intelligent job scheduling capability in Tapis, where various attributes about a job configuration can be automatically determined for the user, and computational resources can be dynamically provisioned by Tapis for specific jobs. We develop an overall architecture for such a feature, which suggests a set of core challenges to be solved. Then, we focus on one such specific challenge: predicting queue times for a job on different HPC systems and queues, and we present two sets of results based on machine learning methods. Our first set of results cast the problem as a regression, which can be used to select the best system from a list of existing options. Our second set of results frames the problem as a classification, allowing us to compare the use of an existing system with a dynamically provisioned resource.

Development of Authenticated Clients and Applications for ICICLE CI Services -- Final Report for the REHS Program, June-August, 2022

The Artificial Intelligence (AI) institute for Intelligent Cyberinfrastructure with Computational Learning in the Environment (ICICLE) is funded by the NSF to build the next generation of Cyberinfrastructure to render AI more accessible to everyone and drive its further democratization in the larger society. We describe our efforts to develop Jupyter Notebooks and Python command line clients that would access these ICICLE resources and services using ICICLE authentication mechanisms. To connect our clients, we used Tapis, which is a framework that supports computational research to enable scientists to access, utilize, and manage multi-institution resources and services. We used Neo4j to organize data into a knowledge graph (KG). We then hosted the KG on a Tapis Pod, which offers persistent data storage with a template made specifically for Neo4j KGs. In order to demonstrate the capabilities of our software, we developed several clients: Jupyter notebooks authentication, Neural Networks (NN) notebook, and command line applications that provide a convenient frontend to the Tapis API. In addition, we developed a data processing notebook that can manipulate KGs on the Tapis servers, including creations of a KG, data upload and modification. In this report we present the software architecture, design and approach, the successfulness of our client software, and future work.