Angel Beltre

Angel M. Beltre, Jeff Ogden, Kevin Pedretti

Generative Artificial Intelligence (GenAI) applications are built from specialized components -- inference servers, object storage, vector and graph databases, and user interfaces -- interconnected via web-based APIs. While these components are often containerized and deployed in cloud environments, such capabilities are still emerging at High-Performance Computing (HPC) centers. In this paper, we share our experience deploying GenAI workloads within an established HPC center, discussing the integration of HPC and cloud computing environments. We describe our converged computing architecture that integrates HPC and Kubernetes platforms running containerized GenAI workloads, helping with reproducibility. A case study illustrates the deployment of the Llama Large Language Model (LLM) using a containerized inference server (vLLM) across both Kubernetes and HPC platforms using multiple container runtimes. Our experience highlights practical considerations and opportunities for the HPC container community, guiding future research and tool development.

Angel Beltre, Shehtab Zaman, Kenneth Chiu et al.

Accurate estimation of the run time of computational codes has a number of significant advantages for scientific computing. It is required information for optimal resource allocation, improving turnaround times and utilization of science gateways. Furthermore, it allows users to better plan and schedule their research, streamlining workflows and improving the overall productivity of cyberinfrastructure. Predicting run time is challenging, however. The inputs to scientific codes can be complex and high dimensional. Their relationship to the run time may be highly non-linear, and, in the most general case is completely arbitrary and thus unpredictable (i.e., simply a random mapping from inputs to run time). Most codes are not so arbitrary, however, and there has been significant prior research on predicting the run time of applications and workloads. Such predictions are generally application-specific, however. In this paper, we focus on the Gaussian computational chemistry code. We characterize a data set of runs from the SEAGrid science gateway with a number of different studies. We also explore a number of different potential regression methods and present promising future directions.