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Matteo Turilli

Publications and source records attributed to Matteo Turilli.

At least 19 recordsLinked to original sources

RHAPSODY: Execution of Hybrid AI-HPC Workflows at Scale

Hybrid AI-HPC workflows combine large-scale simulation, training, high-throughput inference, and tightly coupled, agent-driven control within a single execution campaign. These workflows impose heterogeneous and often conflicting requirements on runtime systems, spanning MPI executables, persistent AI services, fine-grained tasks, and low-latency AI-HPC coupling. Existing systems typically address only subsets of these requirements, limiting their ability to support emerging AI-HPC applications at scale. We present RHAPSODY, a multi-runtime middleware that enables concurrent execution of heterogeneous AI-HPC workloads through uniform abstractions for tasks, services, resources, and execution policies. Rather than replacing existing runtimes, RHAPSODY composes and coordinates them, allowing simulation codes, inference services, and agentic workflows to coexist within a single job allocation on leadership-class HPC platforms. We evaluate RHAPSODY with Dragon and vLLM on multiple HPC systems using representative heterogeneous, inference-at-scale, and tightly coupled AI-HPC workflows. Our results show that RHAPSODY introduces minimal runtime overhead, sustains increasing heterogeneity at scale, achieves near-linear scaling for high-throughput inference workloads, and data- and control-efficient coupling between AI and HPC tasks in agentic workflows.

cs.DC

Adaptive Protein Design Protocols and Middleware

Computational protein design is experiencing a transformation driven by AI/ML. However, the range of potential protein sequences and structures is astronomically vast, even for moderately sized proteins. Hence, achieving convergence between generated and predicted structures demands substantial computational resources for sampling. The Integrated Machine-learning for Protein Structures at Scale (IMPRESS) offers methods and advanced computing systems for coupling AI to high-performance computing tasks, enabling the ability to evaluate the effectiveness of protein designs as they are developed, as well as the models and simulations used to generate data and train models. This paper introduces IMPRESS and demonstrates the development and implementation of an adaptive protein design protocol and its supporting computing infrastructure. This leads to increased consistency in the quality of protein design and enhanced throughput of protein design due to dynamic resource allocation and asynchronous workload execution.

cs.DC

Integrating and Characterizing HPC Task Runtime Systems for hybrid AI-HPC workloads

Scientific workflows increasingly involve both HPC and machine-learning tasks, combining MPI-based simulations, training, and inference in a single execution. Launchers such as Slurm's srun constrain concurrency and throughput, making them unsuitable for dynamic and heterogeneous workloads. We present a performance study of RADICAL-Pilot (RP) integrated with Flux and Dragon, two complementary runtime systems that enable hierarchical resource management and high-throughput function execution. Using synthetic and production-scale workloads on Frontier, we characterize the task execution properties of RP across runtime configurations. RP+Flux sustains up to 930 tasks/s, and RP+Flux+Dragon exceeds 1,500 tasks/s with over 99.6% utilization. In contrast, srun peaks at 152 tasks/s and degrades with scale, with utilization below 50%. For IMPECCABLE.v2 drug discovery campaign, RP+Flux reduces makespan by 30-60% relative to srun/Slurm and increases throughput more than four times on up to 1,024. These results demonstrate hybrid runtime integration in RP as a scalable approach for hybrid AI-HPC workloads.

cs.DC

Scalable Runtime Architecture for Data-driven, Hybrid HPC and ML Workflow Applications

Hybrid workflows combining traditional HPC and novel ML methodologies are transforming scientific computing. This paper presents the architecture and implementation of a scalable runtime system that extends RADICAL-Pilot with service-based execution to support AI-out-HPC workflows. Our runtime system enables distributed ML capabilities, efficient resource management, and seamless HPC/ML coupling across local and remote platforms. Preliminary experimental results show that our approach manages concurrent execution of ML models across local and remote HPC/cloud resources with minimal architectural overheads. This lays the foundation for prototyping three representative data-driven workflow applications and executing them at scale on leadership-class HPC platforms.

cs.DC

Exascale Workflow Applications and Middleware: An ExaWorks Retrospective

Exascale computers offer transformative capabilities to combine data-driven and learning-based approaches with traditional simulation applications to accelerate scientific discovery and insight. However, these software combinations and integrations are difficult to achieve due to the challenges of coordinating and deploying heterogeneous software components on diverse and massive platforms. We present the ExaWorks project, which addresses many of these challenges. We developed a workflow Software Development Toolkit (SDK), a curated collection of workflow technologies that can be composed and interoperated through a common interface, engineered following current best practices, and specifically designed to work on HPC platforms. ExaWorks also developed PSI/J, a job management abstraction API, to simplify the construction of portable software components and applications that can be used over various HPC schedulers. The PSI/J API is a minimal interface for submitting and monitoring jobs and their execution state across multiple and commonly used HPC schedulers. We also describe several leading and innovative workflow examples of ExaWorks tools used on DOE leadership platforms. Furthermore, we discuss how our project is working with the workflow community, large computing facilities, and HPC platform vendors to address the requirements of workflows sustainably at the exascale.

cs.SE

ExaWorks Software Development Kit: A Robust and Scalable Collection of Interoperable Workflow Technologies

Scientific discovery increasingly requires executing heterogeneous scientific workflows on high-performance computing (HPC) platforms. Heterogeneous workflows contain different types of tasks (e.g., simulation, analysis, and learning) that need to be mapped, scheduled, and launched on different computing. That requires a software stack that enables users to code their workflows and automate resource management and workflow execution. Currently, there are many workflow technologies with diverse levels of robustness and capabilities, and users face difficult choices of software that can effectively and efficiently support their use cases on HPC machines, especially when considering the latest exascale platforms. We contributed to addressing this issue by developing the ExaWorks Software Development Kit (SDK). The SDK is a curated collection of workflow technologies engineered following current best practices and specifically designed to work on HPC platforms. We present our experience with (1) curating those technologies, (2) integrating them to provide users with new capabilities, (3) developing a continuous integration platform to test the SDK on DOE HPC platforms, (4) designing a dashboard to publish the results of those tests, and (5) devising an innovative documentation platform to help users to use those technologies. Our experience details the requirements and the best practices needed to curate workflow technologies, and it also serves as a blueprint for the capabilities and services that DOE will have to offer to support a variety of scientific heterogeneous workflows on the newly available exascale HPC platforms.

cs.SE

Hydra: Brokering Cloud and HPC Resources to Support the Execution of Heterogeneous Workloads at Scale

Scientific discovery increasingly depends on middleware that enables the execution of heterogeneous workflows on heterogeneous platforms One of the main challenges is to design software components that integrate within the existing ecosystem to enable scale and performance across cloud and high-performance computing HPC platforms Researchers are met with a varied computing landscape which includes services available on commercial cloud platforms data and network capabilities specifically designed for scientific discovery on government-sponsored cloud platforms and scale and performance on HPC platforms We present Hydra an intra cross-cloud HPC brokering system capable of concurrently acquiring resources from commercial private cloud and HPC platforms and managing the execution of heterogeneous workflow applications on those resources This paper offers four main contributions (1) the design of brokering capabilities in the presence of task platform resource and middleware heterogeneity; (2) a reference implementation of that design with Hydra; (3) an experimental characterization of Hydra s overheads and strong weak scaling with heterogeneous workloads and platforms and, (4) the implementation of a workflow that models sea rise with Hydra and its scaling on cloud and HPC platforms

cs.DC

Workflow Mini-Apps: Portable, Scalable, Tunable & Faithful Representations of Scientific Workflows

Workflows are critical for scientific discovery. However, the sophistication, heterogeneity, and scale of workflows make building, testing, and optimizing them increasingly challenging. Furthermore, their complexity and heterogeneity make performance reproducibility hard. In this paper, we propose workflow mini-apps as a tool to address the challenges in building and testing workflows while controlling the fidelity of representing realworld workflows. Workflow mini-apps are deployed and run on various HPC systems and architectures without workflow-specific constraints. We offer insight into their design and implementation, providing an analysis of their performance and reproducibility. Workflow mini-apps thus advance the science of workflows by providing simple, portable, and managed (fidelity) representations of otherwise complex and difficult-to-control real workflows.

cs.DC

Design and Implementation of an Analysis Pipeline for Heterogeneous Data

Managing and preparing complex data for deep learning, a prevalent approach in large-scale data science can be challenging. Data transfer for model training also presents difficulties, impacting scientific fields like genomics, climate modeling, and astronomy. A large-scale solution like Google Pathways with a distributed execution environment for deep learning models exists but is proprietary. Integrating existing open-source, scalable runtime tools and data frameworks on high-performance computing (HPC) platforms is crucial to address these challenges. Our objective is to establish a smooth and unified method of combining data engineering and deep learning frameworks with diverse execution capabilities that can be deployed on various high-performance computing platforms, including cloud and supercomputers. We aim to support heterogeneous systems with accelerators, where Cylon and other data engineering and deep learning frameworks can utilize heterogeneous execution. To achieve this, we propose Radical-Cylon, a heterogeneous runtime system with a parallel and distributed data framework to execute Cylon as a task of Radical Pilot. We thoroughly explain Radical-Cylon's design and development and the execution process of Cylon tasks using Radical Pilot. This approach enables the use of heterogeneous MPI-communicators across multiple nodes. Radical-Cylon achieves better performance than Bare-Metal Cylon with minimal and constant overhead. Radical-Cylon achieves (4~15)% faster execution time than batch execution while performing similar join and sort operations with 35 million and 3.5 billion rows with the same resources. The approach aims to excel in both scientific and engineering research HPC systems while demonstrating robust performance on cloud infrastructures. This dual capability fosters collaboration and innovation within the open-source scientific research community.

cs.DC

The Common Workflow Scheduler Interface: Status Quo and Future Plans

Nowadays, many scientific workflows from different domains, such as Remote Sensing, Astronomy, and Bioinformatics, are executed on large computing infrastructures managed by resource managers. Scientific workflow management systems (SWMS) support the workflow execution and communicate with the infrastructures' resource managers. However, the communication between SWMS and resource managers is complicated by a) inconsistent interfaces between SMWS and resource managers and b) the lack of support for workflow dependencies and workflow-specific properties. To tackle these issues, we developed the Common Workflow Scheduler Interface (CWSI), a simple yet powerful interface to exchange workflow-related information between a SWMS and a resource manager, making the resource manager workflow-aware. The first prototype implementations show that the CWSI can reduce the makespan already with simple but workflow-aware strategies up to 25%. In this paper, we show how existing workflow resource management research can be integrated into the CWSI.

cs.DC

PSI/J: A Portable Interface for Submitting, Monitoring, and Managing Jobs

It is generally desirable for high-performance computing (HPC) applications to be portable between HPC systems, for example to make use of more performant hardware, make effective use of allocations, and to co-locate compute jobs with large datasets. Unfortunately, moving scientific applications between HPC systems is challenging for various reasons, most notably that HPC systems have different HPC schedulers. We introduce PSI/J, a job management abstraction API intended to simplify the construction of software components and applications that are portable over various HPC scheduler implementations. We argue that such a system is both necessary and that no viable alternative currently exists. We analyze similar notable APIs and attempt to determine the factors that influenced their evolution and adoption by the HPC community. We base the design of PSI/J on that analysis. We describe how PSI/J has been integrated in three workflow systems and one application, and also show via experiments that PSI/J imposes minimal overhead.

cs.DC

Workflows Community Summit 2022: A Roadmap Revolution

Scientific workflows have become integral tools in broad scientific computing use cases. Science discovery is increasingly dependent on workflows to orchestrate large and complex scientific experiments that range from execution of a cloud-based data preprocessing pipeline to multi-facility instrument-to-edge-to-HPC computational workflows. Given the changing landscape of scientific computing and the evolving needs of emerging scientific applications, it is paramount that the development of novel scientific workflows and system functionalities seek to increase the efficiency, resilience, and pervasiveness of existing systems and applications. Specifically, the proliferation of machine learning/artificial intelligence (ML/AI) workflows, need for processing large scale datasets produced by instruments at the edge, intensification of near real-time data processing, support for long-term experiment campaigns, and emergence of quantum computing as an adjunct to HPC, have significantly changed the functional and operational requirements of workflow systems. Workflow systems now need to, for example, support data streams from the edge-to-cloud-to-HPC enable the management of many small-sized files, allow data reduction while ensuring high accuracy, orchestrate distributed services (workflows, instruments, data movement, provenance, publication, etc.) across computing and user facilities, among others. Further, to accelerate science, it is also necessary that these systems implement specifications/standards and APIs for seamless (horizontal and vertical) integration between systems and applications, as well as enabling the publication of workflows and their associated products according to the FAIR principles. This document reports on discussions and findings from the 2022 international edition of the Workflows Community Summit that took place on November 29 and 30, 2022.

cs.DC

RAPTOR: Ravenous Throughput Computing

We describe the design, implementation and performance of the RADICAL-Pilot task overlay (RAPTOR). RAPTOR enables the execution of heterogeneous tasks -- i.e., functions and executables with arbitrary duration -- on HPC platforms, providing high throughput and high resource utilization. RAPTOR supports the high throughput virtual screening requirements of DOE's National Virtual Biotechnology Laboratory effort to find therapeutic solutions for COVID-19. RAPTOR has been used on $>8000$ compute nodes to sustain 144M/hour docking hits, and to screen $\sim$10$^{11}$ ligands. To the best of our knowledge, both the throughput rate and aggregated number of executed tasks are a factor of two greater than previously reported in literature. RAPTOR represents important progress towards improvement of computational drug discovery, in terms of size of libraries screened, and for the possibility of generating training data fast enough to serve the last generation of docking surrogate models.

cs.DC

The Ghost of Performance Reproducibility Past

The importance of ensemble computing is well established. However, executing ensembles at scale introduces interesting performance fluctuations that have not been well investigated. In this paper, we trace our experience uncovering performance fluctuations of ensemble applications (primarily constituting a workflow of GROMACS tasks), and unsuccessful attempts, so far, at trying to discern the underlying cause(s) of performance fluctuations. Is the failure to discern the causative or contributing factors a failure of capability? Or imagination? Do the fluctuations have their genesis in some inscrutable aspect of the system or software? Does it warrant a fundamental reassessment and rethinking of how we assume and conceptualize performance reproducibility? Answers to these questions are not straightforward, nor are they immediate or obvious. We conclude with a discussion about the performance of ensemble applications and ruminate over the implications for how we define and measure application performance.

cs.DC

AI-coupled HPC Workflows

Increasingly, scientific discovery requires sophisticated and scalable workflows. Workflows have become the ``new applications,'' wherein multi-scale computing campaigns comprise multiple and heterogeneous executable tasks. In particular, the introduction of AI/ML models into the traditional HPC workflows has been an enabler of highly accurate modeling, typically reducing computational needs compared to traditional methods. This chapter discusses various modes of integrating AI/ML models to HPC computations, resulting in diverse types of AI-coupled HPC workflows. The increasing need of coupling AI/ML and HPC across scientific domains is motivated, and then exemplified by a number of production-grade use cases for each mode. We additionally discuss the primary challenges of extreme-scale AI-coupled HPC campaigns -- task heterogeneity, adaptivity, performance -- and several framework and middleware solutions which aim to address them. While both HPC workflow and AI/ML computing paradigms are independently effective, we highlight how their integration, and ultimate convergence, is leading to significant improvements in scientific performance across a range of domains, ultimately resulting in scientific explorations otherwise unattainable.

cs.DC

Asynchronous Execution of Heterogeneous Tasks in ML-driven HPC Workflows

Heterogeneous scientific workflows consist of numerous types of tasks that require executing on heterogeneous resources. Asynchronous execution of those tasks is crucial to improve resource utilization, task throughput and reduce workflows' makespan. Therefore, middleware capable of scheduling and executing different task types across heterogeneous resources must enable asynchronous execution of tasks. In this paper, we investigate the requirements and properties of the asynchronous task execution of machine learning (ML)-driven high performance computing (HPC) workflows. We model the degree of asynchronicity permitted for arbitrary workflows and propose key metrics that can be used to determine qualitative benefits when employing asynchronous execution. Our experiments represent relevant scientific drivers, we perform them at scale on Summit, and we show that the performance enhancements due to asynchronous execution are consistent with our model.

cs.DC

Pipeline for Automating Compliance-based Elimination and Extension (PACE2): A Systematic Framework for High-throughput Biomolecular Material Simulation Workflows

The formation of biomolecular materials via dynamical interfacial processes such as self-assembly and fusion, for diverse compositions and external conditions, can be efficiently probed using ensemble Molecular Dynamics. However, this approach requires a large number of simulations when investigating a large composition phase space. In addition, there is difficulty in predicting whether each simulation is yielding biomolecular materials with the desired properties or outcomes and how long each simulation will run for. These difficulties can be overcome by rules-based management systems which include intermittent inspection, variable sampling, premature termination and extension of the individual Molecular Dynamics simulations. The automation of such a management system can significantly reduce the overhead of managing large ensembles of Molecular Dynamics simulations. To this end, a high-throughput workflows-based computational framework, Pipeline for Automating Compliance-based Elimination and Extension (PACE2), for biomolecular materials simulations is proposed. The PACE2 framework encompasses Simulation-Analysis Pipelines. Each Pipeline includes temporally separated simulation and analysis tasks. When a Molecular Dynamics simulation completes, an analysis task is triggered which evaluates the Molecular Dynamics trajectory for compliance. Compliant Molecular Dynamics simulations are extended to the next Molecular Dynamics phase with a suitable sample rate to allow additional, detailed analysis. Non-compliant Molecular Dynamics simulations are eliminated, and their computational resources are either reallocated or released. The framework is designed to run on local desktop computers and high performance computing resources. In the future, the framework will be extended to address generalized workflows and investigate other classes of materials.

physics.comp-ph

A Scalable Solution for Running Ensemble Simulations for Photovoltaic Energy

This chapter proposes and provides an in-depth discussion of a scalable solution for running ensemble simulation for solar energy production. Generating a forecast ensemble is computationally expensive. But with the help of Analog Ensemble, forecast ensembles can be generated with a single deterministic run of a weather forecast model. Weather ensembles are then used to simulate 11 10 KW photovoltaic solar power systems to study the simulation uncertainty under a wide range of panel configuration and weather conditions. This computational workflow has been deployed onto the NCAR supercomputer, Cheyenne, with more than 7,000 cores. Results show that, spring and summer are typically associated with a larger simulation uncertainty. Optimizing the panel configuration based on their individual performance under changing weather conditions can improve the simulation accuracy by more than 12%. This work also shows how panel configuration can be optimized based on geographic locations.

cs.CE