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At least 55 records · Page 3

Techno-economic analysis and network design for CO 2 conversion to jet fuels in the United States

The conversion of carbon dioxide (CO 2 ) into jet fuel holds significant potential for reducing CO 2 emissions, providing an alternative to carbon-based resources, and offering a renewable means of energy storage. The objective of this study is to conduct a techno-economic analysis and optimize the supply chain network for converting CO 2 to jet fuel in the United States, aiming to minimize total costs while assessing the environmental and economic feasibility of two CO 2 conversion pathways. This first pathway is based on Fischer-Tropsch synthesis (FTS), and the other one is based on the valorization and upgrading of light methanol (MeOH). Incorporating spatial and techno-economic data, a mixed-integer linear programming model was developed to select source plants and conversion pathways, locations of conversion refinery sites, and the amount of captured CO 2 across the United States. The optimal results indicate that the FTS pathway is adopted at all selected refineries when the hydrogen price is 1000 dollars/t and the operating cost, mainly electricity used in conversion, is reduced to 5 % of its current level. Under this scenario, the total annual profit is 8 billion dollars, and the net carbon emissions are -88,783,284 tons. The sensitivity analyses reveal that the prices of electricity and hydrogen significantly contribute to total production costs. The CO 2 recycle percentage of the FTS pathway influences the choice of applied pathways at refineries. Additionally, a higher conversion rate holds a substantial promise for reducing the total production cost and can make the MeOH pathway a viable choice.

10 SYNTHETIC FUELS

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 (

Implementing Directive-Based Deferred Execution for Effective Network Aggregation

Remote direct memory access technology provides an efficient mechanism for one-sided communication that can be leveraged to implement a distributed shared memory programming model. However, when applications generate large numbers of small, irregular messages, network congestion often arises. Existing solutions address this small message problem by facilitating message aggregation but typically require disruptive code transformations that detract from the algorithmic intent of applications, or can be limited by dependent operations on aggregated data between synchronisation points. A solution is to use a directive-assisted approach that enables compilers to transform code dependent on aggregated communication for deferred execution. This paper presents an algorithm that a compiler can use to implement and optimise deferred execution for code dependent on aggregated data, based on an "aggregation context" extension for the OpenSHMEM partitioned global address space library. This new capability addresses a key challenge of message aggregation, allowing its full potential to reduce network congestion and enhance programmability to be realised.

Welch, Aaron [ORNL]

The Quench Protection of Direct Wind Magnets

The direct wind magnets have several unique features. The conductor layout is characterized by thin single conductors wound over long lengths and separated from the other turns with thick layer of insulation. Moreover, there are several layers of winding. The strong non-uniformity in the magnetic field distribution results in different current and thermal margins for quenching in different regions. The quench protection modeling involves multi-physics coupling between electrical, thermal and magnetic transient. The material properties vary over time and location. This coupled with the complexity in the geometry adds to long computation times. The objective of this study is to understand the quench propagation in an EIC high inductance direct wind magnet which enables one to design appropriate quench protection strategies to protect the magnet. An advanced modeling program has been developed to simulate direct wind magnet quench. In conclusion, we validate theoretical simulations with experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND

A Performance Portable, Fully Implicit Landau Collision Operator with Batched Linear Solvers

Modern accelerators use hierarchical parallel programming models that enable massive multithreading within a processing element (PE), with multiple PEs per device driven by traditional processes. Batching is a technique for exposing PE-level parallelism in algorithms that have traditionally run on MPI processes or multiple threads within a single process. Opportunities for batching arise in, for example, kinetic discretizations of magnetized plasmas where collisions are advanced in velocity space at each spatial point independently. This paper builds on previous work on a high-performance, fully nonlinear, Landau collision operator by batching the linear solver, as well as batching the spatial point problems and adding new support for multiple grids for multiscale, multispecies problems. An anisotropic relaxation verification test that agrees well with previously published results and analytical models is presented. The performance results from NVIDIA A100 and AMD MI250X nodes are presented with hardware utilization analysis for each architecture. Finally, the entire implicit Landau operator time advance is implemented in Kokkos for performance portability, running entirely on the device and is available in the PETSc numerical library.

97 MATHEMATICS AND COMPUTING

interactEM v1.0

An interactive, container-based workflow tool for creating and spawning directed acyclic graphs (DAGs) of operators in a distributed environment. It has a microservices architecture, and flow-based programming model. Current tools like this do not enable streaming of data directly between operators.

Welborn, Sam [Lawrence Berkeley National Laborator

Analyzing School Bus Electrification in Richmond, Virginia

School buses are an essential component of the transportation infrastructure, serving as a lifeline for students across the globe. However, the widespread use of diesel school buses has raised concerns about the health impact on millions of students exposed to harmful emissions daily. Recognizing this issue, school districts worldwide are urgently seeking cleaner energy alternatives. Electric school buses emerge as an environmentally friendly and sustainable option, fostering a healthier environment for both students and communities. However, school bus electrification faces the challenges of high upfront cost, cumbersome charging management, and constraints from power grids. To help school bus operators address those challenges, this study presents a data-driven analysis for school bus electrification. This study considered a real-world school bus system in Richmond, VA, and developed a mathematical programming model to analyze the system design, charging strategies, and charging load profiles for the electrification scenario. The study evaluated different charging strategies based on model outcomes, aiming to optimize efficiency and effectiveness. Ultimately, this research generated electric school bus charging demand profiles under various scenarios, shedding light on the feasibility and implications of transitioning to electric-powered school buses.

29 ENERGY PLANNING, POLICY, AND ECONOMY

Taking the MPI standard and the open MPI library to exascale

The Open MPI for Exascale (OMPI-X) project was one of two in the Exascale Computing Project (ECP) focused on advancing the MPI ecosystem. The OMPI-X team worked with other MPI Forum members to champion several important features for inclusion in the MPI 4.0, 4.1, and upcoming 5.0 MPI standard versions, in support of the needs of exascale applications and systems. The team also worked with the larger Open MPI community to bring implementations of these new features and other enhancements into Open MPI, one of the leading open-source implementations of the MPI interface. Here, this paper describes the motivation for the work of the OMPI-X project in the context of exascale computing needs, the nature of the resulting new capabilities in the MPI standard, and how they were implemented in the Open MPI library. Features include improved support for “MPI + X” programming models through partitioned communications and support for user-level threading, sessions, fault tolerance through the user-level fault mitigation (ULFM) and Reinit models, and other features. We also discuss enhancements to Open MPI providing improved performance and scalability for existing features, such as collective operations, one-sided operations, support for the Slingshot-11 interconnect of the initial exascale systems, and how the OMPI-X team worked to improve quality assurance for the Open MPI library, particularly on platforms of interest to the Department of Energy community.

97 MATHEMATICS AND COMPUTING

ECP libraries and tools: An overview

The Exascale Computing Project (ECP) Software Technology and Co-Design teams addressed the growing complexities in high-performance computing (HPC) by developing scalable software libraries and tools that leverage exascale system capabilities. As we enter the exascale era, the need for reusable, optimized software solutions that can handle the unique challenges posed by these systems becomes increasingly important. The primary challenges the ECP teams faced were to create software libraries and tools that are performant on exascale architectures and portable and usable across diverse hardware platforms. Efforts addressed issues related to concurrent execution, memory management, and the integration of heterogeneous computing resources, such as GPUs from multiple vendors. The ECP’s strategy involved a structured development process encompassing the creation, optimization, and deployment of software in collaboration with industry, academia, and national laboratories. The project was organized into several technical areas: co-design of domain-specific suites with target applications, programming models and runtimes, development tools, mathematical libraries, data and visualization tools, and software ecosystem and delivery mechanisms. ECP has successfully developed a large portfolio of software libraries and tools that demonstrate significant improvements in performance and scalability on exascale systems. These products have been integrated into the Department of Energy’s computing facilities, supporting various scientific applications and ensuring robust performance across different hardware setups. ECP advancements in software development for exascale computing highlight the importance of a collaborative and adaptive approach to handling next-generation HPC systems complexities. The lessons learned emphasize the need for continuous engagement with end-users and vendors, and the importance of maintaining a balance between innovation and practical implementation. Future efforts will focus on ensuring scalability, keeping pace with rapid hardware advancements, and further enhancing the interoperability and usability of the software ecosystem. In conclusion, subsequent articles in this special issue provide in-depth discussions and case studies into specific library and tool efforts.

97 MATHEMATICS AND COMPUTING

Preparing MPICH for exascale

The advent of exascale supercomputers heralds a new era of scientific discovery, yet it introduces significant architectural challenges that must be overcome for MPI applications to fully exploit its potential. Among these challenges is the adoption of heterogeneous architectures, particularly the integration of GPUs to accelerate computation. Additionally, the complexity of multithreaded programming models has also become a critical factor in achieving performance at scale. The efficient utilization of hardware acceleration for communication, provided by modern NICs, is also essential for achieving low latency and high throughput communication in such complex systems. In response to these challenges, the MPICH library, a high-performance and widely used Message Passing Interface (MPI) implementation, has undergone significant enhancements. Here, this paper presents four major contributions that prepare MPICH for the exascale transition. First, we describe a lightweight communication stack that leverages the advanced features of modern NICs to maximize hardware acceleration. Second, our work showcases a highly scalable multithreaded communication model that addresses the complexities of concurrent environments. Third, we introduce GPU-aware communication capabilities that optimize data movement in GPU-integrated systems. Finally, we present a new datatype engine aimed at accelerating the use of MPI derived datatypes on GPUs. These improvements in the MPICH library not only address the immediate needs of exascale computing architectures but also set a foundation for exploiting future innovations in high-performance computing. By embracing these new designs and approaches, MPICH-derived libraries from HPE Cray and Intel were able to achieve real exascale performance on OLCF Frontier and ALCF Aurora respectively.

Guo, Yanfei [Argonne National Laboratory (ANL), Ar

MPI nuts and bolts and more [Slides]

MPI (Message-Passing Interface) is a message-passing library interface specification. All parts of this definition are significant. MPI addresses primarily the message-passing parallel programming model, in which data is moved from the address space of one process to that of another process through cooperative operations on each process. . . MPI is a specification, not an implementation; there are multiple implementations of MPI. This specification is for a library interface; MPI is not a language, and all MPI operations are expressed as functions, subroutines, or methods, according to the appropriate language bindings that, for C and Fortran, are part of the MPI standard. MPI Forum is the organization which is responsible for the MPI Specification.

97 MATHEMATICS AND COMPUTING

Evaluating Operators in Deep Neural Networks for Improving Performance Portability of SYCL

SYCL is a portable programming model for heterogeneous computing, so it is important to obtain reasonable performance portability of SYCL. Towards the goal of better understanding and improving performance portability of SYCL for machine learning workloads, we have been developing benchmarks for basic operators in deep neural networks (DNNs). These operators could be offloaded to heterogeneous computing devices such as graphics processing units (GPUs) to speed up computation. In this work, we introduce the benchmarks, evaluate the performance of the operators on GPU-based systems, and describe the causes of the performance gap between the SYCL and Compute Unified Device Architecture (CUDA) kernels. We find that the causes are related to the utilization of the texture cache for read-only data, optimization of the memory accesses with strength reduction, shared local memory accesses, and register usage per thread. We hope that the efforts of developing benchmarks for studying performance portability will stimulate discussion and interactions within the community.

97 MATHEMATICS AND COMPUTING

AI-Enhanced Co-Design for Next-Generation Microelectronics: Innovating Innovation (Workshop Report)

The Artificial Intelligence Enhanced Co-Design for Next Generation Microelectronics virtual workshop was held April 4-5, 2023, and attended by subject matter experts from universities, industry, and national laboratories. This was the third in a series of workshops to motivate the research community to identify and address major challenges facing microelectronics research and production. The 2023 workshop focused on a set of topics from materials to computing algorithms, and included discussions on relevant federal legislation and such as the Creating Helpful Incentives to Produce Semiconductors and Science Act (CHIPS Act) which was signed into law in the summer of 2022. Talks at the workshop included edge computing in radiation environments, new materials for neuromorphic computing, advanced packaging for microelectronics, and new AI techniques. We also received project updates from several of the Department of Energy (DOE) microelectronics co-design projects funded in the fall of 2021, and from three of the Energy Frontier Research Centers (EFRCs) that had been funded in the fall of 2022. The workshop also conducted a set of breakout discussions around the five principal research directions (PRDs) from the 2018 Department of Energy workshop report: 1) define innovative material, device, and architecture requirements driven by applications, algorithms, and software; 2) revolutionize memory and data storage; 3) re-imagine information flow unconstrained by interconnects; 4) redefine computing by leveraging unexploited physical phenomena; 5) reinvent the electricity grid through new materials, devices, and architectures. We tasked each breakout group to consider one primary PRD (and other PRDs as relevant topics arose during discussions) and to address questions such as whether the research community has embraced co-design as a methodology and whether new developments at any level of innovation from materials to programming models requires the research community to reevaluate the PRDs developed back in 2018.

97 MATHEMATICS AND COMPUTING

Position Papers for the 2024 ASCR Workshop on Energy-Efficient Computing for Science

On behalf of the Advanced Scientific Computing Research (ASCR) program in the US Department of Energy (DOE) Office of Science, we are organizing a Workshop on Energy-Efficient Computing for Science (EECS). Energy efficiency involves coordination across all the interoperating components of a computing system—in particular, applications, algorithms, system software, programming models, data management, and the hardware on which they run. Looking 10-15 years into the future, the goal is to dramatically lower the energy costs of the computational platforms (from the data center to the edge) serving DOE science while expanding the capabilities of these systems, broadening their applicability to science challenges of interest to DOE and the nation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI

Electrifying Terminal Trucks To optimize freight yards

The objectives of this project were to demonstrate the feasibility of electrification for freight yards’ diesel terminal fleets through pilot projects with two or more fleets, and to generate outreach material that can be used regionally and nationally to promote electrification in other terminal fleets. We planned to leverage the data into a model program for adoption of zero emissions freight handling and make information about this project, its outcomes, and the business case for zero emission deployments available to the larger freight marketplace.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI

AthenaK: A Performance-portable Version of the Athena++ Adaptive Mesh Refinement Framework

We describe AthenaK: a new implementation of the Athena++ block-based adaptive mesh refinement framework using the Kokkos programming model. Finite volume methods for Newtonian, special relativistic, and general relativistic (GR) hydrodynamics and magnetohydrodynamics (MHD), and GR-radiation hydrodynamics and MHD, as well as a module for evolving Lagrangian tracer or charged test particles (e.g., cosmic rays) are implemented using the framework. In two companion papers, we describe (1) a new solver for the Einstein equations based on the Z4c formalism, and (2) a GRMHD solver in dynamical spacetimes also implemented using the framework, enabling new applications in numerical relativity. By adopting Kokkos, the code can be run on virtually any hardware, including CPUs, GPUs from multiple vendors, and emerging Advanced RISC Machine processors. AthenaK shows excellent performance and weak scaling, achieving over 1 billion cell updates per second for hydrodynamics in three dimensions on a single NVIDIA Grace Hopper processor. It does this with a typical parallel efficiency of 80% on 65,536 AMD GPUs on the OLCF Frontier system. Such performance portability enables AthenaK to leverage modern exascale computing systems for challenging applications in astrophysical fluid dynamics, numerical relativity, and multimessenger astrophysics.

79 ASTRONOMY AND ASTROPHYSICS

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

CERF: IM3 Projected Western US Power Plant Locations

Overview The Capacity Expansion Regional Feasibility (CERF) model is an open-source geospatial python package that provides new power plant locations at a 1km resolution. The model ingests U.S. state or regional-scale electricity system capacity expansion plans, such as those produced by the Global Change Analysis Model (GCAM-USA), and identifies feasible, site-specific locations for individual new power plants (renewable and non-renewable). CERF combines high-resolution geospatial suitability analyses with an economic algorithm that selects individual plant siting locations based on grid interconnection costs and the locational marginal value of new generation. The model incorporates a wide range of dynamic constraints and opportunities, such as protected lands, population density, existing infrastructure, and water availability. This dataset provides CERF power plant siting results for IM3 Phase 2 simulations across eight different scenarios for the Western US through 2055. The scenarios include combinations of two Shared Socioeconomic Pathways (SSP3 and SSP5) with four high-resolution climate projections specific to the United States (see, https://tgw-data.msdlive.org/). These climate projections include "hotter" and "cooler" variants for two Representative Concentration Pathways (RCP4.5 and RCP8.5). The resulting eight simulations are: rcp45cooler_ssp3 rcp45cooler_ssp5 rcp45hotter_ssp3 rcp45hotter_ssp5 rcp85cooler_ssp3 rcp85cooler_ssp5 rcp85hotter_ssp3 rcp85hotter_ssp5 CERF siting results in this dataset correspond to capacity expansion plans in the GCAM-USA IM3 Phase 2 simulation data and are available for each of the above scenarios. Data Details Temporal Range: 2015-2055 in 5-year timesteps. Note that 2015 is the experiment base year and 2020 and beyond represent model simulation years. Spatial Range: Plant locations are provided for the eleven states in the Western US including Arizona, California, Colorado, Idaho, Montana, New Mexico, Nevada, Oregon, Utah, Washington, and Wyoming. Spatial Resolution: 1 km-squared, provided in x and y coordinates Geospatial Projection: Albers Equal Area Conic (ESRI:102003) File Type: csv The dataset contains subdirectories for each of the eight scenarios described in the overview. Each scenario folder contains two subfolders with the following information: 1. Power Plant Data This directory contains a single .csv file of power plant locations for both pre-existing (non-CERF sited plants in operation in 2015) and new (CERF-sited) power plants across the temporal range along with additional CERF model output parameters for CERF-sited plants. Plant with a siting year earlier than 2020 correspond to facilities that are operational leading into the first timestep CERF simulation. For a more detailed description of CERF model output parameters, see the CERF model documentation. Note that the cerf_plant_id parameter is unique within each scenario file but not across scenario files. Parameter Descriptions scenario - Name of scenario cerf_plant_id - Unique siting identifier cerf_sited - If True, indicates that plant was sited by CERF model. If False, indicates pre-existing facility region_name - Name of region (state) tech_id - Technology ID tech_name - Full generation technology name inclusive of cooling type (if applicable) and additional characteristics tech_simple - Simplified generation technology type unit_size_mw - Power plant unit size (MW) xcoord - X coordinate in the default CRS (meters) ycoord - Y coordinate in the default CRS (meters) index - Index position in the flattend 2D array buffer_in_km - Exclusion buffer around site (km) sited_year - Year of siting retirement_year - Year of retirement lmp_zone - Locational marginal price (LMP) zone ID locational_marginal_price_usd_per_mwh - Locational marginal price ($/MWh) generation_mwh_per_year - Generation output (MWh/yr) operating_cost_usd_per_year - Cost of plant operations ($/yr) net_operational_value - Net operational value based on LMP and and operating costs ($/yr) interconnection_cost - Cost of interconnection for transmission & gas pipeline (if applicable) net_locational_cost -- Difference of interconnection cost and operating value ($/yr) capacity_factor_fraction - Capacity factor (fraction) carbon_capture_rate_fraction - Carbon capture rate (fraction) fuel_co2_content_tons_per_btu - Fuel CO2 content (tons/Btu) fuel_price_usd_per_mmbtu - Fuel price ($/MMBtu) fuel_price_esc_rate_fraction - Fuel price escalation rate (fraction) heat_rate_btu_per_kWh - Heat rate (Btu/kWh) lifetime_yrs - Technology lifetime for annuity (years) operational_life_yrs - Operational lifetime for retirement (years) variable_om_usd_per_mwh - Variable operation and maintenance costs of yearly capacity use ($/MWh) variable_om_esc_rate_fraction - Variable operation and maintenance costs escalation rate (fraction) carbon_tax_usd_per_ton - Carbon tax ($/ton) carbon_tax_esc_rate_fraction - Carbon tax escalation rate (fraction) 2. Storage Data This directory contains information on new and pre-existing energy storage facilities operational in each timestep along with various storage operational parameters. The 2015 timestep provides pre-existing energy storage data and corresponds with facilities that are operational leading into the first model simulation timestep. Note that coordinates in the storage files correspond to the interconnection point on the grid (substation location), not individual energy storage locations. Energy storage is added in a cumulative process at each given interconnection point. That is, each individual file provides the total operational storage capacity interconnected to the specified substation for the given timestep, inclusive of previously installed storage at that location and new storage installed in that timestep at that location. Parameters scenario - Name of scenario timestep - Simulation timestep name - Unique storage identifier s_typ - Type of energy storage technology (battery or pumped storage hydro) s_node - Node ID of interconnecting substation xcoord - X coordinate in the default CRS (meters) ycoord - Y coordinate in the default CRS (meters) charge_rate - Maximum charge rate (power capacity) of storage system (MW) discharge_rate - Maximum discharge rate (power capacity) of storage system (MW) duration - Duration of storage system (hours) max_SoC - Allowed maximum state of charge (energy capacity) of storage system (MWh) min_SoC -Allowed minimum state of charge (energy capacity) of storage system (MWh) charge_eff - Efficiency of charge (fraction between 0 and 1) discharge_eff - Efficiency of discharge (fraction between 0 and 1) Acknowledgment IM3 is a multi-institutional effort led by Pacific Northwest National Laboratory and supported by the U.S. Department of Energy's Office of Science as part of research in MultiSector Dynamics, Earth and Environmental Systems Modeling Program.

CERF