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DOE OSTI2025

GPU Acceleration in SRW: Design and Considerations

Synchrotron Radiation Workshop (SRW) is a powerful tool for simulation synchrotron radiation emission and propagation through beamline elements, enabling advanced beamline design and experimental optimization. Recently, GPU acceleration has been developed for SRW to support highly detailed end-to-end simulations of experiments at synchrotron light sources. This work documents the design and implementation of this GPU acceleration support, addressing the complexities of adapting CPU-based components to heterogeneous computing architectures.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

2025 Advances in NekRS: Supporting improved performance for nuclear applications

This report presents several 2025 advancements in NekRS, a high-fidelity spectral element CFD code developed at Argonne National Laboratory to support the NEAMS thermal-hydraulics program. The forthcoming v25 release consolidates several of these advances, adding new features for portability across heterogeneous GPU architectures, real-time in situ visualization, improved turbulence modeling, and conjugate heat transfer coupling. Over the past year, NekRS has demonstrated strong scalability and performance on DOE’s leading exascale platforms, including Aurora and Frontier, confirming its readiness for some of the largest and most complex simulations attempted to date. These achievements provide a powerful new platform for high-fidelity data generation, which in turn supports the development and validation of advanced closure models critical for reactor safety and design. Significant algorithmic innovations have also been introduced. A new global runtime h-refinement capability simplifies workflows by reducing mesh preparation burdens and enabling coarse-to-fine restarts. Building on this, a novel multigrid strategy was implemented to accelerate pressure and transport solves at scale, addressing long-standing bottlenecks in exascale CFD. Together, these developments improve both the efficiency and accessibility of high-fidelity simulations for reactor-relevant problems. Collectively, these enhancements represent a major step forward in simulation technology, positioning NekRS as a cornerstone of NEAMS efforts to enable accurate, efficient, and scalable high-fidelity analysis of advanced nuclear systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

TChem-atm (v2.0.0): scalable performance-portable multiphase atmospheric chemistry

We present TChem-atm, a performance-portable approach that enables efficient simulation of chemically detailed and multiphase atmospheric chemistry on modern heterogeneous computing architectures. Unlike previous efforts that rely on architecture-specific code or focus exclusively on gas-phase chemistry, TChem-atm supports fully coupled gas–aerosol systems with execution across CPUs, NVIDIA GPUs, and AMD GPUs through the Kokkos programming model. It integrates the flexible multiphase capabilities of the Community Atmospheric Model Chemistry Package (CAMP) with the high-performance kinetic routines of TChem, and includes automatic Jacobian construction with support for a range of stiff ODE solvers. In a proof-of-concept integration with the particle-resolved model PartMC, TChem-atm reproduces the existing PartMC–CAMP implementation within solver tolerances and delivers substantial GPU speedups, especially for large particle populations. Performance benchmarks reveal substantial speedups on GPU platforms, particularly for large particle populations, with consistent results across hardware backends. TChem-atm enables performance-portable execution across CPUs and GPUs, though optimal efficiency may require modest architecture-specific tuning (e.g., team and vector sizes), with up to a twofold improvement on the NVIDIA H100. It directly supports sectional and particle-resolved host models, while modal aerosol schemes require minor adaptation to provide particle-scale quantities such as representative diameters. By enabling chemically detailed, multiphase simulations with performance portability and host-model flexibility, TChem-atm facilitates the incorporation of advanced chemistry into atmospheric models.

Díaz-Ibarra, Oscar Homero [Sandia National Laborat↗

DOE OSTI2026

Applying corrective machine learning in the E3SM atmosphere model in C++ (EAMxx)

The Simple Cloud-Resolving E3SM Atmosphere Model (SCREAM) is the newest addition to the family of earth system models capable of explicitly resolving convective systems. SCREAM is a kilometer-scale configuration of the advanced E3SM Atmosphere Model (EAMxx), designed for heterogeneous computing architectures. While the enhanced accuracy of kilometer-scale modeling offers significant benefits, it comes with a substantial computational cost, limiting feasible simulation durations to only a few years to a few decades, even on the fastest supercomputers. Machine learning presents an opportunity for scientists to achieve the high accuracy of storm-resolving models at a significantly reduced cost. Building on the previous success of applying corrective machine learning (ML) to the FV3GFS earth system model, this study explores the effects of implementing corrective-ML in EAMxx-SCREAM. We also address the computational challenges of integrating our implementation of corrective-ML, which is written in Python, with the C++/Kokkos EAMxx driver, as well as potential reasons why this approach has not proved as effective for EAMxx-SCREAM as for FV3GFS.

Environmental sciences↗

NASA NTRS1992

Evaluation of one dimensional analytical models for vegetation canopies

The SAIL model for one-dimensional homogeneous vegetation canopies has been modified to include the specular reflectance and hot spot effects. This modified model and the Nilson-Kuusk model are evaluated by comparing the reflectances given by them against those given by a radiosity-based computer model, Diana, for a set of canopies, characterized by different leaf area index (LAI) and leaf angle distribution (LAD). It is shown that for homogeneous canopies, the analytical models are generally quite accurate in the visible region, but not in the infrared region. For architecturally realistic heterogeneous canopies of the type found in nature, these models fall short. These shortcomings are quantified.

Goel, Narendra S.↗

NASA NTRS1997

An Adaptive Flow Solver for Air-Borne Vehicles Undergoing Time-Dependent Motions/Deformations

This report describes a concurrent Euler flow solver for flows around complex 3-D bodies. The solver is based on a cell-centered finite volume methodology on 3-D unstructured tetrahedral grids. In this algorithm, spatial discretization for the inviscid convective term is accomplished using an upwind scheme. A localized reconstruction is done for flow variables which is second order accurate. Evolution in time is accomplished using an explicit three-stage Runge-Kutta method which has second order temporal accuracy. This is adapted for concurrent execution using another proven methodology based on concurrent graph abstraction. This solver operates on heterogeneous network architectures. These architectures may include a broad variety of UNIX workstations and PCs running Windows NT, symmetric multiprocessors and distributed-memory multi-computers. The unstructured grid is generated using commercial grid generation tools. The grid is automatically partitioned using a concurrent algorithm based on heat diffusion. This results in memory requirements that are inversely proportional to the number of processors. The solver uses automatic granularity control and resource management techniques both to balance load and communication requirements, and deal with differing memory constraints. These ideas are again based on heat diffusion. Results are subsequently combined for visualization and analysis using commercial CFD tools. Flow simulation results are demonstrated for a constant section wing at subsonic, transonic, and a supersonic case. These results are compared with experimental data and numerical results of other researchers. Performance results are under way for a variety of network topologies.

Singh, Jatinder↗

NASA NTRSDate not supplied

BEAST: Expanding Sustainable Data Infrastructure for High-Enthalpy Facilities

Reproducible, data-driven thermal protection system (TPS) research requires that experimental records from high-enthalpy testing be consistently structured, traceable, and accessible across campaigns and institutions. In practice, however, arcjet and plasma facilities data remain largely fragmented: raw diagnostics are stored in ad hoc formats, material sample histories are disconnected from test conditions, and metadata standards are absent, precluding systematic cross-campaign analysis and long-term reuse. BEAST (Backend for Experiment Analysis, Storage, and Traceability) is an open-source, web-based platform that addresses these limitations by providing a unified, queryable infrastructure for high-enthalpy ground-test data [1]. First presented at the 15th Ablation Workshop [2], BEAST has since undergone significant development. The platform ingests and structures multi-channel time-series diagnostics, facility configurations, and material property records within a common provenance model, ensuring end-to-end traceability from raw sensor acquisition to reduced experimental quantities. A versioned material library links specimen identity and processing history to the specific runs in which each sample was tested. An integrated modeling workbench enables training and evaluation of regression models directly on archived experimental data, supporting condition interpolation and the construction of empirical material response databases. Beyond its original deployment at NASA Ames Research Center, BEAST has been designed to be facility-agnostic, with ongoing efforts to extend its adoption to other facilities. Its modular architecture accommodates heterogeneous diagnostic setups and facility types, and its future open-source distribution allows institutions to build on a common data standard rather than maintaining isolated, bespoke solutions. BEAST is further integrated within a broader ecosystem of companion tools: arcjetCV [3] extracts recession rates and shock standoff distances from high-speed video using computer vision, and miniSTARscan [4] provides sub-minute, portable photogrammetric surface reconstruction of test articles before and after exposure. All tools share a common data schema, enabling seamless ingestion of surface geometry, imagery, and time-series data into a single, coherent experimental record.

Database↗

NASA NTRSDate not supplied

BEAST: Expanding Sustainable Data Infrastructure for High-Enthalpy Facilities

Database↗

DOE OSTI2026

Exact and Fixed-Point Grover Search with Qudits

Grover's algorithm provides a quadratic speedup for searching unstructured databases and is traditionally implemented with qubits in Hilbert spaces whose dimensions are powers of two. With the advent of quantum platforms utilizing qudits---quantum systems with more than two levels---there is a need to generalize Grover search to these architectures, including heterogeneous systems with qudits of varying dimensions. Here, we present a unified framework for qudit-based Grover search, detailing the construction of oracles and diffusion operators with and without ancilla qubits and generalizing deterministic and fixed-point search variants that ensure exact or bounded success probabilities. We analyze phase-matching techniques and provide explicit circuit decompositions suitable for diverse hardware platforms. We also compare the corresponding trajectories on the Bloch sphere to provide an intuitive visualization of how the different phase choices amplify the target state. These results facilitate flexible, hardware-oriented protocols for implementing Grover search on qudit processors, potentially reducing circuit depth and enhancing success probabilities, thereby offering a practical toolkit for quantum computation and sensing applications leveraging multilevel quantum systems.

Roy, Tanay [Fermilab] (ORCID:000000019442862X)↗

DOE OSTI2024

P38 heterogeneous multi-tiled system with support for message queues (MoSAIC) v0.1

The proposed system is written in the hardware description language (HDL) verilog targeting an FPGA board. It is intended as a testbed to explore architecture tradeoffs in multi-tiled heterogeneous architectures. Although we target FPGAs, the system can be implemented as a monolithic SoC or a package comprised of many chiplets that are interconnected in the same package using a NoC. The proposed NoC is lightweight and follows an axi-lite interface. The endpoints of the NoC are a heterogeneous mix of "tiles" as endpoints that are general purpose processors, fixed function accelerators, and programmable accelerators. We assume that the network interfaces for the NoC endpoints are all addressable in a global name-space in that they represent an address range (for memory addresses) or a range of unique identifiers that are associated with each individual tile. This makes the functionality abstract from the standpoint of the NoC design details. Message queues offer a direct inter-processor interface between peer general purpose cores and diverse accelerators that comprise an SoC. Although they share the same NoC infrastructure for inter-tile communication within an SoC or SiP, the hardware message queues bypass the memory hierarchy and thus do not pollute the memory state or invoke the cache coherence mechanism.

Gonzalez, LouisaPatricia↗

DOE OSTI2025

A Study on Co-existing Heterogeneous Wireless Networks for Data Transmission within a Nuclear Facility

Deployment of wireless technologies is a salient need for modernization, automation and improved operation of nuclear power plants (NPPs). As a single technology cannot support the ever-changing needs, it is required to have a heterogeneous wireless network architecture to address the different technical and economic challenges. However, the coexistence of these multiband heterogeneous wireless networks brings numerous challenges due to the factors including dissimilarity in their channel access mechanism, distance between nodes, transmit power level and many more. This paper develops real-world experiments and simulations of wireless coexistence for Wi-Fi, Fifth generation cellular (5G) and Zigbee in the unlicensed band to understand the challenges and opportunities. The experiments were conducted over the Platform for Open Wireless Data-driven Experimental Research (POWDER) testbed at the university of Utah. In addition, this paper is the first to propose a novel packet rate control technique at the network layer to create temporary opportunities for 5G or Zigbee signal transmissions focusing its application in a nuclear facility while using the shared band. The performance of the proposed coexistence solution is validated with experimental results and simulation.

5G↗

DOE OSTI2025

Graph-Based Attention Mechanisms for Solving the AC Optimal Power Flow Problem in Electrical Power Networks

With the increasing complexity and data availability in modern power systems, learning-based approaches to AC Optimal Power Flow (AC OPF) have garnered significant attention. In particular, the structure of smart grids lends itself naturally to graph-based representations, where Graph Neural Networks (GNNs) can capture spatial and relational dependencies. This paper investigates attention-based GNN architectures tailored to heterogeneous graph representations of electric grids. We evaluate two major paradigms: relational attention, which distinguishes between edge types during message passing, and meta-path attention, which captures high-level semantics through multi-hop, typed paths. Using a large corpus of public AC OPF scenarios, we benchmark representative models of each type of attention. Our results demonstrate the benefits of heterogeneous attention-based models in accurately capturing grid dynamics; heterogeneous attention models achieve superior performance in both standard and perturbed settings. The findings highlight the importance of semantic-aware architectures for improving prediction robustness and interpretability in power system applications.

Trigui, Ali [Qubit Engineering Inc.]↗

NASA NTRS1980

IPAD products and implications for the future

The betterment of productivity through the improvement of product quality and the reduction of cost is addressed. Productivity improvement is sought through (1) reduction of required resources, (2) improved ask results through the management of such saved resources, (3) reduced downstream costs through manufacturing-oriented engineering, and (4) lowered risks in the making of product design decisions. The IPAD products are both hardware architecture and software distributed over a number of heterogeneous computers in this architecture. These IPAD products are described in terms of capability and engineering usefulness. The future implications of state-of-the-art IPAD hardware and software architectures are discussed in terms of their impact on the functions and on structures of organizations concerned with creating products.

Miller, R. E., Jr.↗

NASA NTRS1996

Optimization of residual stresses in MMC's through the variation of interfacial layer architectures and processing parameters

The objective of this work was the development of efficient, user-friendly computer codes for optimizing fabrication-induced residual stresses in metal matrix composites through the use of homogeneous and heterogeneous interfacial layer architectures and processing parameter variation. To satisfy this objective, three major computer codes have been developed and delivered to the NASA-Lewis Research Center, namely MCCM, OPTCOMP, and OPTCOMP2. MCCM is a general research-oriented code for investigating the effects of microstructural details, such as layered morphology of SCS-6 SiC fibers and multiple homogeneous interfacial layers, on the inelastic response of unidirectional metal matrix composites under axisymmetric thermomechanical loading. OPTCOMP and OPTCOMP2 combine the major analysis module resident in MCCM with a commercially-available optimization algorithm and are driven by user-friendly interfaces which facilitate input data construction and program execution. OPTCOMP enables the user to identify those dimensions, geometric arrangements and thermoelastoplastic properties of homogeneous interfacial layers that minimize thermal residual stresses for the specified set of constraints. OPTCOMP2 provides additional flexibility in the residual stress optimization through variation of the processing parameters (time, temperature, external pressure and axial load) as well as the microstructure of the interfacial region which is treated as a heterogeneous two-phase composite. Overviews of the capabilities of these codes are provided together with a summary of results that addresses the effects of various microstructural details of the fiber, interfacial layers and matrix region on the optimization of fabrication-induced residual stresses in metal matrix composites.

Pindera, Marek-Jerzy↗

DOE OSTI2026

Supporting multiple hardware architectures at CMS: the integration and validation of POWER9

Computing resources in the Worldwide LHC Computing Grid (WLCG) have been based entirely on the x86 architecture for more than two decades. In the near future, however, heterogeneous non-x86 resources, such as ARM, POWER and Risc-V, will become a substantial fraction of the resources that will be provided to the LHC experiments, due to their presence in existing and planned world-class HPC installations. The CMS experiment, one of the four large detectors at the LHC, has started to prepare for this situation, with the CMS software stack (CMSSW) already compiled for multiple architectures. In order to allow for a production use, the tools for workload management and job distribution need to be extended to be able to exploit heterogeneous architectures. Profiting from the opportunity to exploit the first sizable IBM Power9 allocation available on Marconi100 HPC system at CINECA, CMS developed all the needed modifications to the CMS workload management system. After a successful proof of concept, a full physics validation has been performed in order to bring the system in production. The experiences are of very high value, when it comes to commissioning of the similar (even larger) Summit HPC system at Oak Ridge, where CMS is also expecting a resource allocation. Moreover the compute power of those systems is being provided also via GPUs and this represents an extremely valuable opportunity to exploit the offloading capability already implemented in CMSSW. The status of the current integration including the exploitation of the GPUs, the results of the validation as well as the future plans will be shown and discussed.

Boccali, Tommaso [INFN, Pisa]↗

DOE OSTI2024

Co-existence of Heterogeneous Wireless Networks in 2.4 GHz and 5 GHz Spectrum

To achieve automation across different applications, next-generation nuclear power plants are beginning to leverage advanced wireless technologies. The deployment of these wireless technologies is a salient need for modernizing the existing nuclear plants. A “one-size-fits-all” solution cannot be adopted since wireless technologies are selected according to specific application needs, quality of service, and economic restrictions. To balance the trade-off between technical and economic requirements, a multi-band heterogeneous wireless network architecture is needed. However, the co-existence of these multi-band wireless technologies poses numerous challenges. Due to factors including dissimilarity in channel access mechanisms, transmit power levels, distance between nodes, and interference among co-existing solutions, performance can be seriously degraded, leading to very low signal-to-noise ratio. This report builds on our previous study, "Experimental Evaluation of Interference in 2.4 GHz Wireless Network," which analyzed the performance of wireless communication technologies such as Wi-Fi, Zigbee, and Bluetooth co-existing within the 2.4 GHz band. We now extend this study by developing a new upper-layer approach that uses rate control to create temporary opportunities for signal transmission while using the shared band. Unlike existing work in the literature, our approach does not require modifications at the link or physical layers of the network. Further, we extend our work to explore the co-existence of Wi-Fi and fifth-generation (5G) in the 5 GHz unlicensed spectrum, using both experiments and simulations. This report provides a technical foundation for understanding the operational designs of Wi-Fi and 5G in the unlicensed band and evaluates their performance when these networks co-exist. Our findings show that the performance of 5G can be improved by controlling the Wi-Fi’s packet rate at the upper layer.

42 ENGINEERING↗

DOE OSTI2025

Understanding the impact of the gas diffusion layer structure on catalyst utilization in the PEM water electrolyzer

A multiphysics half-cell model of a polymer electrolyte membrane water electrolyzer (PEMWE) was developed to probe impacts of the detailed 3-dimensional pore structure of the gas diffusion layer (GDL) on performance characteristics. We show that pores in the titanium GDL mesh led to significant underutilization of the catalyst layer (CL), with only 45% of the catalyst effectively utilized. This contradicts the assumption of uniform electron flow across the CL, as shown in graphical abstract (a), as near-zero current was observed near GDL pore regions and the current distribution in CL was influenced by GDL structure, as shown in graphical abstract (b). Instead, oxygen generation was primarily concentrated under the solid titanium regions, diffusing out around the pore walls. High current density peaks were also noted at the GDL-catalyst contact, correlating with degradation hotspots that were directly observed in companion experiments, as shown in graphical abstract (c). Collectively, these findings point to the critical importance of the heterogeneous GDL porous architecture not only for PEMWE efficiency but also for uneven degradation of the CL.

COMSOL↗

DOE OSTI2025

SYCL for Performance Portability: Application Experience with Coupled Cluster Formalism in Quantum Chemistry on Exascale Systems

The exascale computing has brought unprecedented heterogeneity in node architectures, with systems such as Frontier and Aurora featuring diverse GPU accelerators, network connectivity among others. Ensuring performance portability across these platforms is a key challenge. To address this, we employ the SYCL programming model to develop portable, high-performance quantum chemistry workloads. As a representative application, we focus on the non-iterative Triples component of the coupled-cluster CCSD(T) method, a key driver in quantum chemistry. In this work, we report on our experience deploying SYCL-based implementations using both DPC++ and AdaptiveCPP across two flagship exascale platforms: OLCF Frontier with AMD MI250X GPUs and ALCF Aurora with Intel GPUs. Our results demonstrate that SYCL enables efficient, single-source implementations that scale to thousands of nodes, delivering performance on par with vendor-optimized HIP solutions. We highlight key insights into runtime behavior, kernel portability, and scaling characteristics, showing that SYCL offers a viable path for performance-portable computing.

Bagusetty, Abhishek [Argonne National Laboratory (↗