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DOE OSTI2026

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)↗

DOE OSTI2020

FaceBase 3: analytical tools and FAIR resources for craniofacial and dental research

ABSTRACT The FaceBase Consortium was established by the National Institute of Dental and Craniofacial Research in 2009 as a ‘big data’ resource for the craniofacial research community. Over the past decade, researchers have deposited hundreds of annotated and curated datasets on both normal and disordered craniofacial development in FaceBase, all freely available to the research community on the FaceBase Hub website. The Hub has developed numerous visualization and analysis tools designed to promote integration of multidisciplinary data while remaining dedicated to the FAIR principles of data management (findability, accessibility, interoperability and reusability) and providing a faceted search infrastructure for locating desired data efficiently. Summaries of the datasets generated by the FaceBase projects from 2014 to 2019 are provided here. FaceBase 3 now welcomes contributions of data on craniofacial and dental development in humans, model organisms and cell lines. Collectively, the FaceBase Consortium, along with other NIH-supported data resources, provide a continuously growing, dynamic and current resource for the scientific community while improving data reproducibility and fulfilling data sharing requirements.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Autoignition of Premixed Liquefied Petroleum Gas in a Rapid Compression Machine: Experimental Results and Chemical Kinetic Mechanism Reduction

Liquefied petroleum gas (LPG) has many properties that make it an attractive alternative fuel such as lower cost than conventional fuels and an established distribution infrastructure. The development of high efficiency, spark ignited LPG engines is currently limited by engine knock and misfire. The knock and misfire limits are further complicated by the wide range of chemical reactivity in LPG, particularly in international markets. In this study, a rapid compression machine (RCM) was used to characterize the effects of variation in LPG fuel reactivity, equivalence ratio, and exhaust gas recirculation (EGR) on autoignition of LPG/oxidizer/inert/EGR blends. Experiments were conducted with 100% propane (C3H8) and blends of propane with propene, ethane, isobutane, and n-butane. EGR was simulated with mixtures of Ar, CO2, CO, and NO at substitution percentages from 0 to 30 mass percent. Equivalence ratio was varied from 0.75 to 1.5. Ignition delay period under homogeneous autoignition conditions was measured at compressed pressures and temperatures of 23 to 25 bar and 701 to 921 K, respectively. Zero-dimensional simulations of the RCM experiments were performed using Chemkin with several detailed chemical kinetic mechanisms to determine their suitability at predicting ignition delay periods. Multiple reduced chemical kinetic mechanisms were created from the NUIGMech1.1 mechanism to determine the optimal balance between accuracy and computational efficiency for future three-dimensional, time-dependent spark-ignited engine computations.

42 ENGINEERING↗

DOE OSTI2025

Provable Security and Resilience in Critical Infrastructure – Next Steps

With the conclusion of the Laboratory Directed Research and Development (LDRD) project on Provable Security and Resilience (PSaR) in Critical Infrastructure, we present forward-looking technical concepts and strategies that build on the project’s outcomes and INL’s long-standing expertise in infrastructure protection. The challenge is to protect critical infrastructure and functions much more efficiently at scale than capable adversaries can attack at scale. After summarizing progress and ongoing work we’ll discuss what are the challenges that remain and what are new/emerging technologies, strategies, and processes to meet those challenges. Finally, we’ll layout concepts that integrate with other protection work in the coming year and beyond. For example, building secure function-specific platforms based on the seL4 microkernel, and considering the successes of Cyber-Informed Engineering as a model for engage, collaboration, and adoption. We look forward to your feedback and collaboration as we refine and expand this vision.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2021

A Stochastic Multi-Criteria Decision-Making Algorithm for Dynamic Load Prioritization in Grid-Interactive Efficient Buildings

Increasing deployment of advanced sensing, controls, and communication infrastructure enables buildings to provide services to the power grid, leading to the concept of grid-interactive efficient buildings. Since occupant activities and preferences primarily drive the availability and operational flexibility of building devices, there is a critical need to develop occupant-centric approaches that prioritize devices for providing grid services, while maintaining the desired end-use quality of service. In this paper, we present a decision-making framework that facilitates a building owner/operator to effectively prioritize loads for curtailment service under uncertainties, while minimizing any adverse impact on the occupants. The proposed framework uses a stochastic (Markov) model to represent the probabilistic behavior of device usage from power consumption data, and a load prioritization algorithm that dynamically ranks building loads using a stochastic multi-criteria decision-making algorithm. The proposed load prioritization framework is illustrated via numerical simulations in a residential building use-case, including plug-loads, air-conditioners, and plug-in electric vehicle chargers, in the context of load curtailment as a grid service. Suitable metrics are proposed to evaluate the closed-loop performance of the proposed prioritization algorithm under various scenarios and design choices. Scalability of the proposed algorithm is established via computational analysis, while time-series plots are used for intuitive explanation of the ranking choices.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Hawaii Threat Brief

The Digital Energy Transformation is redefining how power systems operate, integrating physical infrastructure with digital technologies to enhance efficiency, visibility, and resilience. For islanded and digitally modernizing systems like Hawai‘i’s, this shift presents both new opportunities and evolving challenges in cybersecurity, supply chain assurance, and environmental resilience. This brief provides an overview of critical infrastructure dependencies and systemic risks associated with increasing digital integration. It summarizes recent energy-sector threat activity and case studies that illustrate adversary tactics and supply chain vulnerabilities, and identifies pathways to strengthen resilience.

25 - ENERGY STORAGE↗

DOE OSTI2024

Best Practices for Resilience in Smart Grid-Interactive Efficient Buildings

The Federal Energy Management Program (FEMP) supports federal agencies' energy decisions with information and guidance on design, funding, and operations to ensure federal buildings are efficient and resilient. The modernization of building infrastructure and the evolution of buildings to support decarbonization involves complex implementation of multiple components across several systems. This includes energy-efficient equipment, on-site energy generation and storage systems, and control systems. These systems have operational modes that can operate more efficiently if they are able to behave responsively to the conditions of the electrical grid. These grid-interactive efficient buildings (GEB) allow facilities to manage power demand according to operational constraints and market signals issued by grid operators. With proper design and planning, these same capabilities have the potential to enable building and facility resilience - coordinating with microgrids, maintaining power on critical circuits to sustain essential operations, and monitoring building health and safety status during an outage. By managing the load of buildings, GEBs can also reduce the cost of backup generation and make better use of renewable power sources on site. This document outlines some of the processes and considerations to guide the design and operation of GEBs in ways that promote facility resilience.

building decarbonization↗

DOE OSTI2024

Investigating In-Situ Fracture Behaviors of Polymer Pipeline Materials in Hydrogen and Hydrogen-Methane Blended Gas Environments

To reduce carbon emissions, the US natural gas infrastructure is seen as a primary solution for efficiently transporting hydrogen gas. Blending hydrogen gas with natural gas and transporting it across a national infrastructure could save significant infrastructure costs. To properly operate the infrastructure under the new gas system, it is critical to understand material compatibility with hydrogen under various conditions. The Blended Gas CRADA, a Hyblend project, is established to determine the material compatibility of existing natural gas pipes with hydrogen gas. In this study, we investigate the in-plane fracture behaviors of MDPEMarlex and HDPEGDB exposed to hydrogen and hydrogen-methane blended gas. Single-edge notch bending geometry is used. All tests are executed in-situ with the gas environment. The experimental results show a significant effect of the gas environment on HDPEGDB specimens, reducing 5% (H2) to 42% (Blended gas) of specific fracture energy compared to non-aged specimens. For the MDPEMarlex, the effects of the gas environment have increased the specific fracture energy by 10% (H2) to 15% (Blended gas). Fracture surfaces of the tested samples are observed using an electronic microscope. The in-plane fracture surface of HDPEGDB shows a pronounced dimple fracture pattern after exposure to hydrogen and blended gas. The expanded fracture pattern contributes to lower the specific fracture energy. These observations provide critical information for validating polymer pipeline materials when interact with hydrogen and hydrogen-blend gas.

Ko, Seunghyun↗

DOE OSTI2023

Development of a hardware-in-the-loop testbed for laboratory performance verification of flexible building equipment in typical commercial buildings

The goals of reducing energy costs, shifting electricity peaks, increasing the use of renewable energy, and enhancing the stability of the electric grid can be met in part by fully exploiting the energy flexibility potential of buildings and building equipment. The development of strategies that exploit these flexibilities could be facilitated by publicly available high-resolution datasets illustrating how control of HVAC systems in commercial buildings can be used in different climate zones to shape the energy use profile of a building for grid needs. This article presents the development and integration of a Hardware-In-the-Loop Flexible load Testbed (HILFT) that integrates physical HVAC systems with a simulated building model and simulated occupants with the goal of generating datasets to verify load flexibility of typical commercial buildings. Compared to simulation-only experiments, the hardware-in-the-loop approach captures the dynamics of the physical systems while also allowing efficient testing of various boundary conditions. The HILFT integration in this article is achieved through the co-simulation among various software environments including LabVIEW, MATLAB, and EnergyPlus. Although theoretically viable, such integration has encountered many real-world challenges, such as: 1) how to design the overall data infrastructure to ensure effective, robust, and efficient integration; 2) how to avoid closed-loop hunting between simulated and emulated variables; 3) how to quantify system response times and minimize system delays; and 4) how to assess the overall integration quality. Lessons-learned using the examples of an AHU-VAV system, an air-source heat pump system, and a water-source heat pump system are presented.

Chen, zhelun↗

DOE OSTI2020

A Convergence of Public-Private Benefits in Denver: Surveys and Analyses to Inform Urban Mobility-, Energy-, Infrastructure- and Behavior-Related Innovation: Preprint

Cities, public transit agencies, and new private ride hailing services seek to understand emerging traveler dynamics, the shifting demographics of urban travelers,and new energy-efficient mobility opportunities. This includes exploring how new infrastructure investments, public and private mobility services, and smart-phone mobility apps are reshaping behaviors, demands (e.g. mobility-on-demand services), travel experiences and energy-efficient urban travel preferences. Currently, cities and metropolitan regions are providing and experimenting with many new mobility options, technologies, and personalized information services at the intersection of urban mobility, energy, and infrastructure systems (e.g., new commuter rail). To date, technology alone has not been able to crack the nut of 'creating faster trip times, less congestion, safer streets, and cleaner air for its citizens through fewer cars on the road'. This paper focuses on this gap by offering new concepts and potential for integrated approaches. Accommodating more vehicles miles traveled in cities, without increases in person miles traveled (PMT), could be costly, generating: 1) tremendous demands for new infrastructure, land, road space, materials, and energy; 2) higher traffic fatality risks; and 3) worsening air quality. Therefore, this study focuses on reducing single occupancy vehicle use by enhancing integrated mobility, helping transit and ridehailing increase occupancy in ways that also reduce energy use, and improve quality of life for urban travelers and communities. This study focuses on a survey of urban travelers in Denver, as a representative case study for metropolitan regions experiencing rapid growth, ageing populations, increased urban sprawl, traffic-related delays, and inefficient energy use per PMT.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Energy-Efficient Maneuvering of Connected and Automated Vehicles (CAVs) with Situational Awareness at Intersections (Final Progress Report)

The increased development of Connected and Automated Vehicle (CAV) systems, currently used for safety and driver convenience, presents new opportunities to improve the energy efficiency of vehicles. Southwest Research Institute (SwRI) achieved a 20% energy consumption reduction in a 2017 Toyota Prius Prime plug-in hybrid by using connectivity (V2V, V2I, V2X) as part of the Next Generation Energy Technologies for Connected and Automated on-Road Vehicles (NEXTCAR) program. The energy consumption gains were achieved by a combination of vehicle dynamics and powertrain control algorithms with a focus on SAE L1 and L2 automated vehicles where a human is still responsible for safe operation. SwRI is now involved in NEXTCAR-II, focusing on energy-efficient control tech for SAE Level 4/5 automated vehicles, aiming for a 30% energy reduction compared to stock hybrids. The rise of Mobility as a Service (MaaS) is driving investments in L4 and L5 automated vehicles. A study by the University of Michigan shows these vehicles might increase energy use and emissions by 3-20%. Technology similar to NEXTCAR can enhance energy efficiency in highly automated vehicles, leveraging improved sensing and actuation capabilities. While the NEXTCAR programs targeted energy efficiency improvements for a single vehicle, this program adopts a more expansive approach. It places its focus on understanding and testing the cumulative effects within a region or corridor, aiming to assess how a subset of vehicles equipped with NEXTCAR-style technologies influence the overall energy consumption of all vehicles traveling within that area. Additionally, the program explores infrastructure-based mobility solutions to optimize efficiency, and seeks to understand and quantify public perception and likelihood of technology adoption.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

Time Matters: A Survival Analysis of Public Electric Vehicle Charging Infrastructure Utilization

The rapid adoption of plug-in electric vehicles (PEVs) places significant demands on public charging infrastructure, making it critical to understand and optimize charger utilization. This study provides one of the most comprehensive analyses of charging behavior to date by applying a survival analysis to a dataset of nearly 16 million level 2 (L2) and direct current (DC) fast charger sessions across the United States from 2017 to 2022. Using Kaplan-Meier curves and log rank tests, our analysis reveals statistically significant and distinct duration patterns influenced by charger type, time of day, and day of the week. We find that L2 charging sessions exhibit high variability tied to venue type, whereas DC sessions are more uniform, typically lasting 30-45 min. This study introduces the operational efficiency score (OES), a metric for standardizing the performance evaluation of charging stations. Our findings offer actionable insights for optimizing charger deployment, developing dynamic pricing strategies to reduce vehicle dwell time, and improving load management for grid operators, ultimately enhancing the efficiency and availability of public charging infrastructure.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

ACES: Infrastructure As Code. Model Optimization and Performance Capability

Infrastructure as Code (IaC) refers to managing infrastructure (networks, physical/virtual machines, storage, and connection topology) in a descriptive model/language, rather than configuring it manually or using interactive configuration tools. Just like source code can be compiled to generate the same binary code, IaC enables generating the same environment every time it is applied. IaC is a key DevOps practice and is generally used in conjunction with continuous integration (CI) and continuous delivery (CD). In CI, all code changes are merged into a mainline branch and validated multiple times a day as developers check in their changes to the source code. In CD on the other hand, code changes are automatically packaged for a new release-to-production on a regular basis. This typically enables teams to deliver software changes much more quickly and often. Developing and managing the ACES platform using (IaC) is vital for the robust deployment and continued sustainment of this foundational computing capability. IaC and DevOps practices will help us solve many of the common challenges often encountered in developing and maintaining compute infrastructure. First, it will make the provisioning, deployment, and maintenance of the compute infrastructure across multiple environments much more efficient. Second, these processes help make the overall system much more stable by continuously testing new changes as they are introduced to the system. Third, it allows us to be much more confident of the security controls in place since they can be tested as part of the CI process and all new changes can be audited and tracked. Finally, IaC enables the ACES Platform to be adaptable to the emerging technologies due to its ability to spin up different test beds to evaluate and incorporate these technologies. This document addresses common infrastructure-management challenges, describes what happens if they are not addressed, and highlights the value of utilizing IaC to tackle them. Finally, we will provide a high-level overview of the IaC and DevOps practices being utilized by the ACES Platform team.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

GaAsP/Si Tandem Solar Cells: Pathway to Low-Cost, High-Efficiency Photovoltaics

Si is the dominant PV technology, now and for the foreseeable future, due to its extensive manufacturing infrastructure, supply chain, feedstock availability, and highly optimized degree of fabrication processes, which altogether has produced an economic scenario where PV electricity generation is often cheaper than conventional fossil based generation. In many places, the overarching goal of grid parity has been achieved, but further improvement in performance-cost metrics are still needed to sustain the continued LCOE reductions needed to not only compete with conventional generation, but displace it on a global scale; a matter of critical importance if we stand any hope of slowing climate change. Nevertheless, single-junction Si PV is already nearing its physical limit, both in performance and cost, and is thus cannot meet these long-term goals alone. To this end, we are working on the development of monolithic III-V/Si tandem solar cells, which improve upon the performance of pure Si by providing enhanced utilization (reduced thermalization) of high-energy photons. This architecture nominally combines the substantial existing knowledge base, manufacturing infrastructure, and low cost of Si PV with the high efficiencies afforded by the well-established multijunction approach — the only proven way to break the single-junction limit. Although the metal-halide perovskite/Si tandem architecture has garnered substantial attention in recent years, serious questions regarding reliability and service lifetime remain, whereas III-V PV has a proven track record, including in the harsh concentrator and space environments. Additionally, there are multiple fabrication approaches to producing III-V/Si tandem cells, but we are focused on monolithic epitaxial integration as it is the most likely to yield the lowest ultimate LCOE in a fully mature, scaled technology. In this work we have produced multiple generations of GaAsP/Si tandem solar cells, demonstrating a more than 10% absolute AM1.5G efficiency improvement within the time frame of the project, including two verified world records. We have done this using industry-standard fabrication methods, showing that this platform can ultimately be manufactured at scale using existing or only slightly upgraded Si and III-V tooling. Our scientific and engineering advances across a range of fundamental and applied areas – III-V/Si heteroepitaxial integration, defect control in metamorphic III-V epitaxy, fundamental materials-oriented solar cell design and modeling methodology, and more – have created clear pathways for continued advances toward the goal of >30% AM1.5G cell efficiency (and >25% module) and will serve to inform the broader research community for well beyond this immediate application. Techno-economic modeling indicates that our approach can indeed meet SunShot/SETO LCOE targets, but as with any “post-Si” technology there are difficult, but not insurmountable barriers, requiring continued focused research and development efforts.

14 SOLAR ENERGY↗

DOE OSTI2024

The Debate on Vehicle Triad: Examining the Utilization Patterns of Gasoline, Hybrid, and Electric Vehicles in Households

Light-duty vehicles contribute to approximately half of the transport sector's emissions, a sector challenging to decarbonize owing to the autocentric nature of many American cities. The U.S. Department of Transportation's blueprint outlines three key decarbonization strategies: increasing convenience, improving efficiency, and transitioning to zero-emission vehicles. Among these, the adoption of Electric Vehicles (EVs) offers a promising opportunity to reduce emissions from light-duty vehicles, which are predominantly gasoline-powered. Although substantial literature identifies and addresses factors influencing EV adoption, understanding their utilization within households who own vehicles with mixed fuel types is crucial for accurately assessing their environmental benefits. This paper addresses two key questions: (a) Are EVs utilized more, equally, or less than gasoline vehicles (GVs) and (b) What factors influence mileage utilization patterns in households with multiple vehicle fuel types, accounting for substitution and complementary effects? Analysis of 2022 National Household Travel Survey (NHTS) data indicates that EVs are utilized more than GVs within households that own multiple mixed fuel fleets. Findings reveal that households with a higher number of younger individuals and multiple workers use EVs more extensively, and those with older adults and larger households with multiple vehicles tend to use GVs more. Rural households have higher use of hybrid vehicles (HVs). The study identifies a substitution effect between EVs and GVs, while complementary relationship between HVs and EVs, suggesting nuances in vehicle utilization patterns. This nuanced understanding of vehicle utilization patterns informs the development of targeted policies and infrastructure investments to optimize household transportation efficiency.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

Distributed Maneuver Planning With Connected and Automated Vehicles for Boosting Traffic Efficiency

Connected and automated vehicles (CAVs) have the potential to improve traffic throughput and achieve a more efficient utilization of the available roadway infrastructure. They also have the potential to reduce energy consumption through traffic motion harmonization, even when operating in mixed traffic with other human-driven vehicles. The key to realizing these potentials are coordinated control schemes that can be implemented in a distributed manner with the CAVs. In this paper, we propose a distributed predictive control framework that features a two-dimensional maneuver planner incorporating explicit coordination constraints between connected vehicles operating in mixed traffic at various penetration levels. Here, the framework includes a distributed implementation of a reference speed assigner that estimates local traffic speed from on-board measurements and communicated information. We present an extensive evaluation of the proposed framework in traffic micro-simulations at various CAV penetrations from traffic flow, energy use, and lane utilization points of view. Results are compared to a baseline scenario with no CAVs, as well as, a benchmark one-dimensional planner.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2024

Bringing HPE Slingshot 11 support to Open MPI

The Cray HPE Slingshot 11 network is used on the new exascale systems arriving at the U.S. Department of Energy (DoE) laboratories (e.g., Frontier, Aurora, Perlmutter). As such, the support of this network is an important capability to meet the needs of exascale applications. Here, this article highlights recent work to develop supporting infrastructure to enable Open MPI to efficiently support these new platforms. A key component of this effort involves development of a new Open Fabrics Interface (OFI) provider, LinkX. We discuss the design and development of enhancements that take advantage of the new Slingshot 11 network and AMD GPUs. We include performance data from tests on the Frontier supercomputer using synthetic communication benchmarks, and the vendor provided MPI as a baseline for comparison. The tests demonstrate full functionality of Open MPI on the system and initial results show favorable performance when compared to the highly tuned vendor implementation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Optimal operation of multi-plant steam district heating systems for enhanced efficiency and sustainability

Despite their crucial role in supplying heat and power to universities, industries, and healthcare facilities, many steam-based district heating systems rely on outdated control methods. Among these, multi-central plant districts are particularly challenging due to the complexities of coordinating multiple plants, optimizing load distributions, and managing system downtime. In response, new operational strategies are developed to enhance the efficiency and sustainability of steam districts while utilizing existing resources. These strategies include reducing plant operational pressure without compromising the reliable supply to buildings and optimizing load allocation across multiple plants. The load allocation considers boiler part-load efficiency, runtime, network losses, and building pressure set points, and is compared with traditional multi-boiler controls. To support this exploration, new dynamic Modelica models are developed. In addition, methods to reduce modeling complexities are incorporated, enhancing their suitability for practical applications. A holistic district-wide analysis using a real university case study demonstrates a 4.7% fuel savings by lowering boiler operational pressure from 900 kPa to 600 kPa, along with a 13.3% reduction in condensation losses across the distribution network. Furthermore, the load allocation approach results in a 13.1% reduction in fuel consumption during peak winter periods and 15.3% during shoulder periods, with corresponding decreases in carbon emissions and fuel costs. This approach can also save maintenance costs by reducing the boiler runtime by 49.6%. In conclusion, this research underscores the benefits of retrofitting aging steam district heating systems, offering immediate operational improvements by enhancing efficiency, meeting regulatory compliance, and extending infrastructure lifespans while delaying costly overhauls.

24 POWER TRANSMISSION AND DISTRIBUTION↗