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Energy–Performance Trade-offs in Privacy-Preserving Federated Learning on SmartNIC-Enabled HPC Systems

Federated learning (FL) is increasingly deployed on accelerator-rich high-performance computing (HPC) systems, yet the system-level energy cost of privacy-aware FL remains poorly understood, particularly across heterogeneous networking and server-placement options. We present a measurement-driven study of energy–performance trade-offs for FL on GH200-class nodes across three deployment configurations: CPU-Ethernet, CPU-InfiniBand (RDMA-capable), and a DPU-hosted FL server over InfiniBand using a BlueField-3 SmartNIC/DPU. Using NVIDIA FLARE (NVFLARE), we align node-level power telemetry with per-round timing extracted from NVFLARE logs to quantify time-to-solution (TTS), energy-to-solution (ETS), energy-delay product (EDP), and synchronization behavior for three transformer models (ALBERT, DistilBERT, BERT), trained with and without differential privacy (DP). We find that interconnect choice is the dominant driver of runtime and energy: host-managed InfiniBand consistently reduces communication overhead versus Ethernet, yielding lower TTS/ETS/EDP. In contrast, in our NVFLARE deployment, placing the FL server on the DPU does not consistently match CPU-InfiniBand performance and can be slower—especially for larger models—highlighting that server placement alone is not sufficient to guarantee end-to-end gains. Finally, under our fixed-round protocol, DP increases per-round cost and runtime variance; ETS increases largely in proportion to TTS because average node power remains relatively stable across configurations.

Kotevska, Olivera [ORNL] (ORCID:0000000316772243)

Brochure for the DOE Office of Science Workshop on Envisioning Frontiers in AI and Computing for Biological Research

In February of 2025 a joint ASCR/BER workshop was held to identify key transformational research directions for understanding biology using artificial intelligence (AI), digital twins and high-performance (HPC) computational methods to facilitate scientific discovery and innovation in support of the Department of Energy mission. AI technologies offer exciting new groundbreaking methods to analyze large volumes of complex biological data, thereby greatly accelerating the ability to understand, predict, and design biological processes for beneficial purposes. In the laboratory, the bridging of AI-enabled automated experimental technologies, HPC and digital twins will provide potent tools for researchers to explore the fundamental nature of biology and harness its inherent metabolic potential for a variety of beneficial purposes. The focus of this workshop was on how high-performance computational methods can impact this objective by exploring digital twins, foundational models, and data-driven approaches with applications to advance automated laboratory experiments, modeling of complex living systems and engineering new functions into plants and microbial systems relevant to DOE mission. Workshop attendees with expertise in plant science, microbiology, mathematics, computer science, and AI assessed the current state of the science, trends, and AI challenges at the interface of plant and microbial systems biology and computational science to identify opportunities for high-impact research. This collaborative effort capitalized on ASCR's advancements in applied mathematics, computer science, and Exascale systems, and BER's expertise in basic genomics-enabled research on DOE relevant plant and microbial systems. The workshop culminated in four key priority research directions to guide future research and development within DOE Office of Science programs.

59 BASIC BIOLOGICAL SCIENCES

HPC Resource Allocation Under Energy Constraints

We discuss the new problem faced by High-Performance Computing (HPC) facilities in allocating resources to users of their facilities: while facilities once allocated a single finite resource—node-hours—now facilities must also concurrently allocate a second scarce resource: electrical energy, which is bounded within each facility's annual operations budget. Current application optimization practices encourage conservation of the first resource, but can be potentially unaffordably wasteful of the second. We describe a framework for reasoning about such allocations that can be utilized by facilities to articulate policy, while encouraging scientific application developers to write code mindfully of both constraints. We outline the requirements on facilities, on developers, and on hardware vendors and integrators that are necessary to enable the implementation of this framework.

97 MATHEMATICS AND COMPUTING

A time-parallel method for scalable heat transfer simulations of additive manufacturing

Here, a major challenge in simulating the thermal behavior in additive manufacturing processes is the disparate length and time scales between transport phenomena occurring in the melt pool and the component. A common simulation approach relies on spatial decomposition for parallel computing, but due to the nature of heat transfer in AM, where most of the computational expenditure is localized near the melt pool, the computational speedup from spatial parallelization saturates quickly. Therefore, additional parallelism by means of time-domain decomposition is needed to fully take advantage of high-performance computing (HPC) resources. This work introduces a time-parallel method to improve the computational scalability of additive manufacturing simulations on HPC systems, while maintaining high temporal resolution of heat transfer near the melt pool. The method, inspired by the nonlinear paraexp formalism, performs an iterative superposition of nonlinear solutions to the initial value problem, integrating the heat equation across overlapping time-parallel intervals. For a single layer of the NIST AMB2018–01 L7 benchmark problem, the method achieves a 38.51x speedup in wall-clock time with a maximum error in the global temperature solution of 0.99%. This reduces the total solution time from 196.72 min to 5.11 min on 128 nodes of the ORNL Frontier supercomputer. The tradeoff between accuracy and total wall-clock time is investigated and recommendations for time-parallel deployment for AM problems are made.

Additive manufacturing

Data Management in the Continuum: Cross-facility Object-based Data Transfers

Scientific workflows are evolving from relying on a monolithic storage subsystem at a single High-Performance Computing (HPC) facility to using geographically distributed file systems, repositories, and cloud storage. As a result, storing, accessing, transferring, and managing scientific data have become highly complex and prone to performance inefficiencies. This paper delves into these challenges by exploring an optimized end-to-end interface designed to seamlessly connect various local and remote storage systems, enabling efficient data movement of objects across HPC–Cloud and HPC–HPC environments. We showcase this capability through an object-focused data management runtime system, discuss the effects of relaxed consistency semantics in distributed object scenarios, and illustrate its application in an earthquake simulation workflow. Besides reducing the amount of data by selectively transferring regions of interest, our facility-local results achieved a speedup of 45 × over an optimized HDF5 usage and 15 × over the HDF5 with caching by using the new interface in PDC-XF.

Bez, Jean Luca

Defining quantum-ready primitives for hybrid HPC-QC supercomputing: a case study in Hamiltonian simulation

As computational demands in scientific applications continue to rise, hybrid high-performance computing (HPC) systems integrating classical and quantum computers (HPC-QC) are emerging as a promising approach to tackling complex computational challenges. One critical area of application is Hamiltonian simulation, a fundamental task in quantum physics and other large-scale scientific domains. This paper investigates strategies for quantum-classical integration to enhance Hamiltonian simulation within hybrid supercomputing environments. By analyzing computational primitives in HPC allocations dedicated to these tasks, we identify key components in Hamiltonian simulation workflows that stand to benefit from quantum acceleration. To this end, we systematically break down the Hamiltonian simulation process into discrete computational phases, highlighting specific primitives that could be effectively offloaded to quantum processors for improved efficiency. Our empirical findings provide insights into system integration, potential offloading techniques, and the challenges of achieving seamless quantum-classical interoperability. We assess the feasibility of quantum-ready primitives within HPC workflows and discuss key barriers such as synchronization, data transfer latency, and algorithmic adaptability. These results contribute to the ongoing development of optimized hybrid solutions, advancing the role of quantum-enhanced computing in scientific research.

97 MATHEMATICS AND COMPUTING

Active Learning for Metamaterial Optimization on HPC and QC Integrated Systems

Active learning algorithms, integrating machine learning, quantum computing and optics simulation in an iterative loop, offer a promising approach to optimizing metamaterials. However, these algorithms can face difficulties in optimizing highly complex structures due to computational limitations. High-performance computing (HPC) and quantum computing (QC) integrated systems can address these issues by enabling parallel computing. In this study, we develop an active learning algorithm working on HPC-QC integrated systems. We evaluate the performance of optimization processes within active learning (i.e., training a machine learning model, problem-solving with quantum computing, and evaluating optical properties through wave-optics simulation) for highly complex metamaterial cases. Our results showcase that utilizing multiple cores on the integrated system can significantly reduce computational time, thereby enhancing the efficiency of optimization processes. Therefore, we expect that leveraging HPC-QC integrated systems helps effectively tackle large-scale optimization challenges in general.

Kim, Seongmin

Scalable foundation models for numerical simulations on HPC platforms

In recent years, foundation models (FMs) have begun to reshape numerical simulations on high-performance computing (HPC) platforms. These large, pre-trained AI models enable rapid predictions across a broad range of physical domains, including Earth system modeling, fluid dynamics, materials science, as well as complex multi-modal simulations in aerospace engineering and fusion research. By training on diverse datasets, FMs learn intricate relationships and underlying physical behavior while also enabling the quantification of uncertainty in their predictions. This capability allows simulations that once required days of numerical calculation to be completed in minutes (FM inference), supporting real-time design optimization, uncertainty-aware decision making, and more comprehensive exploration of complex scenarios.

AI

Bridging paradigms: Designing for HPC-Quantum convergence

Here, this paper presents a comprehensive software stack architecture for integrating quantum computing (QC) capabilities with High-Performance Computing (HPC) environments. While quantum computers show promise as specialized accelerators for scientific computing, their effective integration with classical HPC systems presents significant technical challenges. We propose a hardware-agnostic software framework that supports both current noisy intermediate-scale quantum devices and future fault-tolerant quantum computers, while maintaining compatibility with existing HPC workflows. The architecture includes a quantum gateway interface, standardized APIs for resource management, and robust scheduling mechanisms to handle both simultaneous and interleaved quantum–classical workloads. Key innovations include: (1) a unified resource management system that efficiently coordinates quantum and classical resources, (2) a flexible quantum programming interface that abstracts hardware-specific details, (3) A Quantum Platform Manager API that simplifies the integration of various quantum hardware systems, and (4) a comprehensive tool chain for quantum circuit optimization and execution. We demonstrate our architecture through implementation of quantum–classical algorithms, including the variational quantum linear solver, showcasing the framework’s ability to handle complex hybrid workflows while maximizing resource utilization. This work provides a foundational blueprint for integrating QC capabilities into existing HPC infrastructures, addressing critical challenges in resource management, job scheduling, and efficient data movement between classical and quantum resources.

97 MATHEMATICS AND COMPUTING

A Performance Model of In-Situ Techniques

The computational capacity of High-Performance Computing (HPC) systems increases continuously with the rapid development of central processing units (CPUs) and graphic processing units (GPUs), while the in-/output (IO) subsystem develops relatively slowly and storage capacity is also limited. Data-intensive applications, which are designed to leverage the high computational capacity of HPC resources, typically generate a considerable amount of data for post-processing visualizations and data analytics. The limited IO speed and storage space could lead to constraints in the actual performance of these applications and, therefore, scientific discovery. In-situ techniques, where data is visualized/analysed while still in memory rather than through disk, can contribute to alleviating these problems as they can reduce or even fully avoid data writing/reading through the IO subsystem to/from storage. However, the overall efficiency of insitu techniques crucially depends on the characteristics of both the in-situ tasks and the applications, and the resource distribution among them. Therefore, choosing the right in-situ approach (synchronous, asynchronous, or hybrid) and resource allocation is essential to minimize overhead and maximize the benefits of concurrent execution. In this paper, we present a performance model of in-situ techniques to find the most beneficial in-situ approach and the preferred resource configuration. We verify the high accuracy of our approach with over 6800 measurements and provide use cases with different applications.

Ju, Yi [Max Planck Computing and Data Facility, Ga

Artificial Intelligence for Data Center Operations (AIOps): Cooperative Research and Development (Final Report)

High performance computing data centers will increasingly need to rely on automation to keep pace with exascale growth in compute capability and to manage and optimize the data center environment and facility resources. Artificial intelligence and machine learning approaches provide the means to improve HPC data center operational efficiency, by learning historical trends and training models to operate on real-time data collected from both IT and facilities sources. NREL has developed methods of real-time collection, aggregation and streaming of these data in the ESIF HPC Data Center and has collected a significant dataset of relevant metrics across computer systems, racks, environmental, building and utility sources for research into various predictive analytics problems. HPE's Advanced Technology Group (ATG) is doing comprehensive research into exascale monitoring and management for High Performance Computing (HPC) systems (hereinafter HPE's Data Monitoring/ Management Technology). NREL and HPE will collaborate to add Artificial Intelligence (AI) to NREL's real-time data collection/ aggregation/ streaming system and HPE's Data Monitoring/ Management System, with the goal of improving the operational efficiency of NREL's Energy Systems Integration Facility (ESIF) HPC Data Center through data analytics on both historical and real-time data from IT systems and facilities operations. This collaboration will consist of efforts in Data Management, Data Analytics, and AI/ML Optimization for both manual and autonomous intervention in data center operations. This will be a multi-year, multi-staged effort with a goal towards building capabilities for an Advanced Smart Facility, and demonstration of these techniques in the NREL ESIF HPC Data Center.

97 MATHEMATICS AND COMPUTING

Final report- UFL - RAPIDS2: A SciDAC Institute for Computer Science, Data, and Artificial Intelligence

The research initiatives supported by the U.S. Department of Energy (DOE) Grant DE-SC0022265 are fundamentally aimed at pioneering advanced machine learning (ML) techniques for scientific data compression within high-performance computing (HPC) environments. This comprehensive body of work addresses the critical challenge posed by the exponential growth of data generated by scientific simulations in domains such as fusion energy, climate modeling, and computational fluid dynamics (CFD). A core objective is to develop compression algorithms that achieve substantial data reduction—often by orders of magnitude—while rigorously ensuring the fidelity of both the primary data (PD) and scientifically crucial derived quantities of interest (QoI). The methodologies deployed under this grant integrate sophisticated deep learning architectures, prominently featuring autoencoders, advanced generative models like conditional diffusion, and hybrid learning techniques. Key innovations include the development of Guaranteed Autoencoders (GAE) and the Guaranteed Conditional Diffusion with Tensor Correction (GCDTC) framework, which provide explicit, instance-level error bounds on reconstructed data. Furthermore, specialized strategies such as nonlinear constraint satisfaction are employed to preserve the integrity of QoI, a vital requirement for the trustworthiness of downstream scientific analyses. This research also focuses on the design and implementation of scalable, GPU-accelerated software pipelines that seamlessly integrate into existing HPC workflows, ensuring both computational efficiency and practical applicability. The CAESAR framework, for example, unifies foundation and generative models to create an adaptive and efficient compression solution for spatio-temporal scientific data. Collectively, these efforts represent a significant advancement in mitigating the scientific data deluge, enabling more effective data management, accelerated scientific discovery, and optimized utilization of HPC resources.

97 MATHEMATICS AND COMPUTING

S&TR September 2025: Computing Grand Challenge Turns 20

Livermore’s Computing Grand Challenge Program enters its 20th year with more unclassified high-performance computing (HPC) power than ever before. This unique, peer-reviewed competition awards HPC allocations on top supercomputers to multidisciplinary teams with high-impact projects. The Grand Challenge encourages researchers to innovate, pushes scientific discovery to new heights, improves the Laboratory’s HPC capabilities, and extends HPC accessibility to collaborators. Awardees must adapt to successive generations of HPC hardware and learn to run simulations at scale. The feature article spotlights three Grand Challenge teams whose research broke new ground in key scientific pursuits—the essence of dark matter, explosion-generated seismic waves, and protein interactions linked to cancer—while underscoring the importance of academic partnerships and considering the program’s future.

07 ISOTOPE AND RADIATION SOURCES

Predicting runtime and resource utilization of jobs on integrated cloud and HPC systems

Recent advances in virtualization technologies used in cloud computing offer performance that closely approaches bare-metal levels. Combined with specialized instance types and high-speed networking services for cluster computing, cloud platforms have become a compelling option for high-performance computing (HPC). However, most current batch job schedulers in HPC systems are designed for homogeneous clusters and make decisions based on limited information about jobs and system status. Scientists typically submit computational jobs to these schedulers with a requested runtime that is often over- or under-estimated. More accurate runtime predictions can help schedulers make better decisions and reduce job turnaround times. Here, they can also support decisions about migrating jobs to the cloud to avoid long queue wait times in HPC systems.

97 MATHEMATICS AND COMPUTING

ChatMPI: LLM-Driven MPI Code Generation for HPC Workloads

The Message Passing Interface (MPI) standard plays a crucial role in enabling scientific applications for parallel computing and is an essential component in high-performance computing (HPC). However, implementing MPI code manually—especially applying a proper domain decomposition and communication pattern—is a challenging and error-prone task. We present ChatMPI, an AI assistant for MPI parallelization of sequential C codes. In our analysis, we focus on testing six essential HPC workloads, which are based on Basic Linear Algebra Subprograms levels 1, 2, and 3 as well as sparse, stencil, and iterative operations. We analyze the process of creating ChatMPI by using the ChatHPC library. This lightweight large language model (LLM)–based infrastructure enables HPC experts to efficiently create and supervise trustworthy AI capabilities for critical HPC software tasks. We study the data required for training (fine-tuning) ChatMPI to generate parallel codes that not only use MPI syntax correctly but also apply HPC techniques to reduce memory communication and maximize performance by using proper work decomposition. With a relatively small training dataset composed of a few dozen prompts and fewer than 15 minutes of fine-tuning on one node equipped with two NVIDIA H100 GPUs, ChatMPI elevates trustworthiness for MPI code generation of current LLMs (e.g., Code Llama, ChatGPT-4o and ChatGPT 5). Additionally, we evaluate the performance of the MPI codes generated by ChatMPI in comparison with the ones generated by ChatGPT-4o and ChatGPT-5. The codes generated by ChatMPI provide up to a 4 × boost in performance by using better problem decomposition, communication patterns, and HPC techniques (e.g., communication avoiding).

Valero Lara, Pedro [ORNL] (ORCID:0000000214794310)

Large language model evaluation for high–performance computing software development

We apply AI-assisted large language model (LLM) capabilities of GPT-3 targeting high-performance computing (HPC) kernels for (i) code generation, and (ii) auto-parallelization of serial code in C ++, Fortran, Python and Julia. Our scope includes the following fundamental numerical kernels: AXPY, GEMV, GEMM, SpMV, Jacobi Stencil, and CG, and language/programming models: (1) C++ (e.g., OpenMP [including offload], OpenACC, Kokkos, SyCL, CUDA, and HIP), (2) Fortran (e.g., OpenMP [including offload] and OpenACC), (3) Python (e.g., numpy, Numba, cuPy, and pyCUDA), and (4) Julia (e.g., Threads, CUDA.jl, AMDGPU.jl, and KernelAbstractions.jl). Kernel implementations are generated using GitHub Copilot capabilities powered by the GPT-based OpenAI Codex available in Visual Studio Code given simple + + prompt variants. To quantify and compare the generated results, we propose a proficiency metric around the initial 10 suggestions given for each prompt. For auto-parallelization, we use ChatGPT interactively giving simple prompts as in a dialogue with another human including simple “prompt engineering” follow ups. Results suggest that correct outputs for C++ correlate with the adoption and maturity of programming models. For example, OpenMP and CUDA score really high, whereas HIP is still lacking. We found that prompts from either a targeted language such as Fortran or the more general-purpose Python can benefit from adding language keywords, while Julia prompts perform acceptably well for its Threads and CUDA.jl programming models. Finally, we expect to provide an initial quantifiable point of reference for code generation in each programming model using a state-of-the-art LLM. Overall, understanding the convergence of LLMs, AI, and HPC is crucial due to its rapidly evolving nature and how it is redefining human-computer interactions.

97 MATHEMATICS AND COMPUTING

Accelerating discoveries at DIII-D with the Integrated Research Infrastructure

DIII-D research is being accelerated by leveraging high performance computing (HPC) and data resources available through the National Energy Research Scientific Computing Center (NERSC) Superfacility initiative. As part of this initiative, a high-resolution, fully automated, whole discharge kinetic equilibrium reconstruction workflow was developed that runs at the NERSC for most DIII-D shots in under 20 min. This has eliminated a long-standing research barrier and opened the door to more sophisticated analyses, including plasma transport and stability. These capabilities would benefit from being automated and executed within the larger Department of Energy Advanced Scientific Computing Research program’s Integrated Research Infrastructure (IRI) framework. The goal of IRI is to empower researchers to meld DOE’s world-class research tools, infrastructure, and user facilities seamlessly and securely in novel ways to radically accelerate discovery and innovation. For transport, we are looking at producing flux matched profiles and also using particle tracing to predict fast ion heat deposition from neutral beam injection before a shot takes place. Our starting point for evaluating plasma stability focuses on the pedestal limits that must be navigated to achieve better confinement. This information is meant to help operators run more effective experiments, so it needs to be available rapidly inside the DIII-D control room. So far this has been achieved by ensuring the data is available with existing tools, but as more novel results are produced new visualization tools must be developed. In addition, all of the high-quality data we have generated has been collected into databases that can unlock even deeper insights. This has already been leveraged for model and code validation studies as well as for developing AI/ML surrogates. The workflows developed for this project are intended to serve as prototypes that can be replicated on other experiments and can be run to provide timely and essential information for ITER, as well as next stage fusion power plants.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY

Quantum Computing Technology Roadmaps and Capability Assessment for Scientific Computing - An analysis of use cases from the NERSC workload

The National Energy Research Scientific Computing Center (NERSC), as the high-performance computing (HPC) facility for the Department of Energy’s Office of Science, recognizes the essential role of quantum computing in its future mission. In this report, we analyze the NERSC workload and identify materials science, quantum chemistry, and high-energy physics as the science domains and application areas that stand to benefit most from quantum computers. These domains jointly make up over 50% of the current NERSC production workload, which is illustrative of the impact quantum computing could have on NERSC’s mission going forward. We perform an extensive literature review and determine the quantum resources required to solve classically intractable problems within these science domains. This review also shows that the quantum resources required have consistently decreased over time due to algorithmic improvements and a deeper understanding of the problems. At the same time, public technology roadmaps from a collection of ten quantum computing companies predict a dramatic increase in capabilities over the next five to ten years. Our analysis reveals a significant overlap emerging in this time frame between the technological capabilities and the algorithmic requirements in these three scientific domains. We anticipate that the execution time of large-scale quantum workflows will become a major performance parameter and propose a simple metric, the Sustained Quantum System Performance (SQSP), to compare system-level performance and throughput for a heterogeneous workload.

97 MATHEMATICS AND COMPUTING