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At least 91 records · Page 5

Extreme-scale EV charging infrastructure planning for last-mile delivery using high-performance parallel computing

Here, this paper addresses stochastic charger location and allocation problems under queue congestion for last-mile delivery using electric vehicles (EVs). The objective is to decide where to open charging stations and how many chargers of each type to install, subject to budgetary and waiting-time constraints. We formulate the problem as a mixed-integer non-linear program, where each station-charger pair is modeled as a multiserver queue with stochastic arrivals and service times to capture the notion of waiting in fleet operations. The model is extremely large, with billions of variables and constraints for a typical metropolitan area; even loading the model in solver memory is difficult, let alone solving it. To address this challenge, we develop a Lagrangian-based dual decomposition framework that decomposes the problem by station and leverages parallelization on high-performance computing systems, where the subproblems are solved by using a cutting plane method and their solutions are collected at the master level. We also develop a three-step rounding heuristic to transform the fractional subproblem solutions into feasible integral solutions. Computational experiments on data from the Chicago metropolitan area with hundreds of thousands of households and thousands of candidate stations show that our approach produces high-quality solutions in cases where existing exact methods cannot even load the model in memory. We also analyze various policy scenarios, demonstrating that combining existing depots with newly built stations under multiagency collaboration substantially reduces costs and congestion. These findings offer a scalable and efficient framework for developing sustainable large-scale EV charging networks.

Capacity allocation↗

GPU-enabled extreme-scale turbulence simulations: Fourier pseudo-spectral algorithms at the exascale using OpenMP offloading

Fourier pseudo-spectral methods for nonlinear partial differential equations are of wide interest in many areas of advanced computational science, including direct numerical simulation of three-dimensional (3-D) turbulence governed by the Navier-Stokes equations in fluid dynamics. This paper presents a new capability for simulating turbulence at a new record resolution up to 35 trillion grid points, on the world's first exascale computer, Frontier, comprising AMD MI250x GPUs with HPE's Slingshot interconnect and operated by the US Department of Energy's Oak Ridge Leadership Computing Facility (OLCF). Key programming strategies designed to take maximum advantage of the machine architecture involve performing almost all computations on the GPU which has the same memory capacity as the CPU, performing all-to-all communication among sets of parallel processes directly on the GPU, and targeting GPUs efficiently using OpenMP offloading for intensive number-crunching including 1-D Fast Fourier Transforms (FFT) performed using AMD ROCm library calls. With 99% of computing power on Frontier being on the GPU, leaving the CPU idle leads to a net performance gain via avoiding the overhead of data movement between host and device except when needed for some I/O purposes. Memory footprint including the size of communication buffers for MPI_ALLTOALL is managed carefully to maximize the largest problem size possible for a given node count. Detailed performance data including separate contributions from different categories of operations to the elapsed wall time per step are reported for five grid resolutions, from 2048 3 on a single node to 32768 3 on 4096 or 8192 nodes out of 9408 on the system. Both 1D and 2D domain decompositions which divide a 3D periodic domain into slabs and pencils respectively are implemented. The present code suite (labeled by the acronym GESTS, GPUs for Extreme Scale Turbulence Simulations) achieves a figure of merit (in grid points per second) exceeding goals set in the Center for Accelerated Application Readiness (CAAR) program for Frontier. The performance attained is highly favorable in both weak scaling and strong scaling, with notable departures only for 2048 3 where communication is entirely intra-node, and for 32768 3 , where a challenge due to small message sizes does arise. Communication performance is addressed further using a lightweight test code that performs all-to-all communication in a manner matching the full turbulence simulation code. Performance at large problem sizes is affected by both small message size due to high node counts as well as dragonfly network topology features on the machine, but is consistent with official expectations of sustained performance on Frontier. Overall, although not perfect, the scalability achieved at the extreme problem size of 32768 3 (and up to 8192 nodes — which corresponds to hardware rated at just under 1 exaflop/sec of theoretical peak computational performance) is arguably better than the scalability observed using prior state-of-the-art algorithms on Frontier's predecessor machine (Summit) at OLCF. New science results for the study of intermittency in turbulence enabled by this code and its extensions are to be reported separately in the near future.

3D fast Fourier transform↗

Application of Portable Parallelization Strategies for GPUs on track reconstruction kernels

Utilizing the computational power of GPUs is one of the key ingredients to meet the computing challenges presented to the next generation of High-Energy Physics (HEP) experiments. Unlike CPUs, developing software for GPUs often involves using architecturespecific programming languages promoted by the GPU vendors and hence limits the platform that the code can run on. Various portability solutions have been developed to achieve portable, performant software across different GPU vendors. Given the rapid evolution of these portability solutions, an early adoption of them in simple HEP testbed applications will help us understand the strengths and weaknesses of respective approaches.We apply several portability solutions, including Alpaka, Kokkos, SYCL and std::execution::par, on kernels for track propagation extracted from the mkFit project. We report on the development experience of the same application with different portability solutions, as well as their performance on GPUs, measured as the throughput of the kernels, from different manufacturers such as NVIDIA, AMD and Intel.

Kwok, Martin [Fermilab] (ORCID:0000000286936146)↗

Design and Preliminary Experimental Results on a Uniform-Field Test Fixture for Power Flow Experiments

Electrodes that produce a uniform electric field across their surfaces are desired for a variety of high-voltage systems including spark-gap switches and transversely excited atmospheric lasers. Here, the implementation of uniform-field electrodes to a parallel-plate load is described for the study of vacuum power flow under pulsed-power applications. We begin with an overview of general uniform-field geometries, and provide an open-source program that generates these geometries as described by Ernst. Following that, a modification to an existing power-flow experimental platform, that adopts a uniform-field geometry, is introduced and its utility is described. Lastly, preliminary experimental results are presented and future steps are outlined.

Capacitors↗

PaRSEC: Scalability, flexibility, and hybrid architecture support for task-based applications in ECP

This paper highlights the most significant enhancements made to PaRSEC, a scalable task-based runtime system designed for hybrid machines, during the Exascale Computing Project (ECP). The enhancements focus on expanding the capabilities of PaRSEC to address the evolving landscape of parallel computing. Notable achievements include the integration of support for three major types of accelerators (NVIDIA, AMD, and Intel GPUs), the refinement and increased flexibility of the communication subsystem, and the introduction of new programming interfaces tailored for irregular applications. Additionally, the project resulted in the development of powerful debugging and performance analysis tools aimed at assisting users in understanding and optimizing their applications. We present a comprehensive demonstration of these advancements through a series of benchmarks and applications within ECP and beyond, thereby showcasing the enhanced capabilities of PaRSEC across the diverse architectures within the ECP, providing valuable insights into the runtime system’s adaptability and performance across varied computing environments.

Bouteiller, Aurelien↗

Climate Model Output Rewriter

The Climate Model Output Rewriter (CMOR) software was first developed by LLNL’s PCMDI program in early 2000s and was formally released with v1.0 (July 2006), v2.0 (January 2011), and v3.1(June 2016). CMOR is used to produce Climate and Forecast Convention (http://cfconventions.org/) CF-compliant netCDF files, in the standard format required to satisfy the World Climate Research Program (WCRP) Coupled Model Intercomparison Project (CMIP). The software has been used across multiple phases of the Earth System Modeling (ESM) project CMIP (CMIP3, CMIP5, CMIP6, and planned use in CMIP7) along with numerous parallel projects focused on preparation observations for use in model evaluation (obs4MIPs) and forcing datasets (input4MIPs) to guide ESM simulations to meet strict experimental protocols. More information can be obtained from the CMOR website and code repositories: https://cmor.llnl.gov/; https://github.com/pcmdi/cmor; https://github.com/PCMDI/cmor3_documentation The ESM variable definitions used as input for CMOR can also be viewed in code repositories: https://github.com/PCMDI/cmip3-cmor-tables/; https://github.com/PCMDI/cmip5-cmor-tables/; https://github.com/PCMDI/cmip6-cmor-tables/

Mauzey, ChristopherF↗

The DECADE cosmic shear project I: A new weak lensing shape catalog of 107 million galaxies

We present the Dark Energy Camera All Data Everywhere (DECADE) weak lensing dataset: a catalog of 107 million galaxies observed by the Dark Energy Camera (DECam) in the northern Galactic cap. This catalog was assembled from public DECam data including survey and standard observing programs. These data were consistently processed with the Dark Energy Survey Data Management pipeline as part of the DECADE campaign and serve as the basis of the DECam Local Volume Exploration survey (DELVE) Early Data Release 3 (EDR3). We apply the Metacalibration measurement algorithm to generate and calibrate galaxy shapes. After cuts, the resulting cosmology-ready galaxy shape catalog covers a region of $5,\!412 \,\,{\rm deg}^2$ with an effective number density of $4.59\,\, {\rm arcmin}^{-2}$. The coadd images used to derive this data have a median limiting magnitude of $r = 23.6$, $i = 23.2$, and $z = 22.6$, estimated at ${\rm S/N} = 10$ in a 2 arcsecond aperture. We present a suite of detailed studies to characterize the catalog, measure any residual systematic biases, and verify that the catalog is suitable for cosmology analyses. In parallel, we build an image simulation pipeline to characterize the remaining multiplicative shear bias in this catalog, which we measure to be $m = (-2.454 \pm 0.124) \times10^{-2}$ for the full sample. Despite the significantly inhomogeneous nature of the data set, due to it being an amalgamation of various observing programs, we find the resulting catalog has sufficient quality to yield competitive cosmological constraints.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Impact of Higher Fidelity Design Iterations on Critical System Criteria

Nuclear criticality experiments are effective at informing the performance of nuclear data libraries across many applications. This work explores the implications of refining critical experiment MCNP models from their low fidelity optimization phase to penultimate neutronic models. Specifically, this work is focused on two series of plutonium fueled experiments funded through internal programs at Los Alamos National Laboratory building off previous efforts under the EUCLID (Experiments Underpinned by Computational Learning for Improvements in Nuclear Data) collaboration. Thales, the first of the two collaborations, is a fast spectrum Ta-reflected plutonium experiment to support operations at PF-4. The second experiment are twin configurations designed to target the intermediate energy cross sections in 239 Pu. Motivation for this experiment stems from the PARallel Approach of Differential and InteGral Measurements (PARADIGM) collaboration which hopes to achieve a significant reduction in 239 Pu cross section uncertainties in the intermediate region.

97 MATHEMATICS AND COMPUTING↗

SNoGloDe: A Structured Nonlinear Global Decomposition Solver

Large-scale optimization problems often require decomposition strategies and customized algorithms to achieve optimal solutions within a reasonable time. Building on the work of Cao and Zavala (2019) for solving nonlinear two-stage stochastic programs to global optimality, we implement and extend their approach. We generalize to optimization problems reformulated with a block-angular constraint structure (e.g., temporal decomposition). Our framework, written in Python using Pyomo, is highly customizable and enables parallel execution of the decomposition. SNoGloDe allows tailored branching strategies, lower bounding problems, and candidate generators to leverage problem-specific knowledge. To demonstrate effectiveness, we compare SNoGloDe’s performance with Gurobi on a temporally decomposed produced water case study.

algorithms↗

SAIGE-GPU: accelerating genome- and phenome-wide association studies using GPUs

Genome-wide association studies (GWAS) at biobank scale are computationally intensive, especially for admixed populations requiring robust statistical models. SAIGE is a widely used method for generalized linear mixed-model GWAS but is limited by its CPU-based implementation, making phenome-wide association studies impractical for many research groups. We developed SAIGE-GPU, a GPU-accelerated version of SAIGE that replaces CPU-intensive matrix operations with GPU-optimized kernels. The core innovation is distributing genetic relationship matrix calculations across GPUs and communication layers. Applied to 2068 phenotypes from 635 969 participants in the Million Veteran Program, including diverse and admixed populations, SAIGE-GPU achieved a 5-fold speedup in mixed model fitting on supercomputing infrastructure and cloud platforms. We further optimized the variant association testing step through multi-core and multi-trait parallelization. Deployed on Google Cloud Platform and Azure, the method provided substantial cost and time savings. Source code and binaries are available for download at https://github.com/saigegit/SAIGE/tree/SAIGE-GPU-1.3.3. A code snapshot is archived at Zenodo for reproducibility (DOI: [10.5281/zenodo.17642591]). SAIGE-GPU is available in a containerized format for use across HPC and cloud environments and is implemented in R/C++ and runs on Linux systems.

Rodriguez, Alex [Argonne National Laboratory (ANL)↗

LLM Benchmarking with LLaMA2: Evaluating Code Development Performance Across Multiple Programming Languages

The rapid evolution of large language models (LLMs) has opened new possibilities for automating various tasks in software development. This paper evaluates the capabilities of the LLaMA 2-70B model in automating these tasks for scientific applications written in commonly used programming languages. Using representative test problems, we assess the model's capacity to generate code, documentation, and unit tests, as well as its ability to translate existing code between commonly used programming languages. Our comprehensive analysis evaluates the compilation, runtime behavior, and correctness of the generated and translated code. Additionally, we assess the quality of automatically generated code, documentation, and unit tests. Here, our results indicate that while LLaMA 2-70B frequently generates syntactically correct and functional code for simpler numerical tasks, it encounters substantial difficulties with more complex, parallelized, or distributed computations, requiring considerable manual corrections. We identify key limitations and suggest areas for future improvements to better leverage AI-driven automation in scientific computing workflows.

97 MATHEMATICS AND COMPUTING↗

High-Power Targetry R&D Roadmap for High Energy Physics

Designing a reliable target is already a challenge for MW-class facilities today and has led several major accelerator facilities to operate at lower power due to target concerns. With present plans to increase beam power for next-generation accelerator facilities in the next decade, timely R&D in support of robust high-power targets is critical to secure the full physics benefits of ambitious accelerator power upgrades. The next generation of high-power targets and beam-intercepting devices (beam dumps, absorbers, collimators ) will have more complex geometries, novel materials, and new concepts that allow for use of improved high-heat-flux cooling methods. Advanced numerical simulations need to be developed to support design of reliable high-power beam targets. In parallel, development of radiation-hardened beam instrumentation is needed. Irradiation methods for high-power targets must be further developed, and new irradiation facilities are needed since only a few facilities worldwide offer beams suitable for target testing. A comprehensive R&D program must be implemented to address the many complex challenges faced by multi-MW beam intercepting devices.

Pellemoine, Frederique [Fermilab]↗

Massively parallel axisymmetric fluid model for streamer discharges

A highly parallelizable fluid plasma simulation tool based upon the first-order drift-diffusion equations is discussed. Atmospheric pressure plasmas have densities and gradients that require small element sizes in order to accurately simulate the plasm resulting in computational meshes on the order of millions to tens of millions of elements for realistic size plasma reactors. To enable simulations of this nature, parallel computing is required and must be optimized for the particular problem. Here, a finite-volume, electrostatic drift-diffusion implementation for low-temperature plasma is discussed. The implementation is built upon the Message Passing Interface (MPI) library in C++ using Object Oriented Programming. The underlying numerical method is outlined in detail and benchmarked against simple streamer formation from other streamer codes. Electron densities, electric field, and propagation speeds are compared with the reference case and show good agreement. Convergence studies are also performed showing a minimal space step of approximately 4 μm required to reduce relative error to below 1% during early streamer simulation times and even finer space steps are required for longer times. Additionally, strong and weak scaling of the implementation are studied and demonstrate the excellent performance behavior of the implementation up to 100 million elements on 1024 processors. Lastly, different advection schemes are compared for the simple streamer problem to analyze the influence of numerical diffusion on the resulting quantities of interest.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

New Results on Communication- and Memory-Aware Load Balancing Model and Algorithms

While load balancing in distributed-memory computing has been well-studied, we present an innovative approach to this problem: a unified, reduced-order model that combines three key components to describe “work” in a distributed system: computation, communication, and memory. Our model enables an optimizer to explore complex tradeoffs in task placement, such as augmented parallelism, at the expense of data replication increasing memory usage. We propose a fully distributed, heuristic-based load balancing optimization algorithm, and demonstrate that it quickly finds close-to-optimal solutions. We formalize the complex optimization problem as a mixed-integer linear program, and compare it to our strategy. Finally, we show that when applied to an electromagnetics code, our approach obtains up to 2.3x speedups for the imbalanced execution.

97 MATHEMATICS AND COMPUTING↗

Update on Parallel Process Execution in the Next Generation System Analysis Model

As of the end of 2021, 88,880 metric tons of heavy metal (MTHM) (44,741 MTHM in dry storage; 44,139 MTHM in wet storage) of spent nuclear fuel (SNF) were stored at various reactor sites across the United States [1]. The Office of Storage and Transportation in the Department of Energy is planning for the transportation, storage, and eventual disposal of SNF and high-level radioactive waste (HLW). To aid in this effort and inform decision-makers about the backend of the spent fuel cycle, systems analysis tools capable of analyzing the various options with respect to SNF and HLW management are being used as well as continuously improved to meet the evolving needs of the program. System analysts typically use these tools to vary underlying assumptions (shipping rates, allocation priority, available facilities, start dates, etc.) and study the implications of these changes on site clearance schedules, campaign costs, transportation infrastructure acquisition, etc.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

The US effort towards a muon collider

A multi-TeV muon collider has the unique potential to provide both precision measurements and the highest energy reach in one machine that cannot be paralleled by any currently available technology. There has been significant physics interest on Muon Colliders recently as indicated by the number of publications, relevant workshops, Snowmass activities but also the P5 report. This study describes a possible set of R&D and deliverables of the muon collider accelerator R&D program in the U.S. We describe high-priority studies to be performed in the first phase that will address critical questions for deciding the future plan for a muon collider design. The goal of these studies is to firm up choices for the most challenging components of a muon collider design, and to propose and begin testing and prototyping of components and systems that are needed to have confidence in and inform our specification choices. Key areas wherein the US can provide critical contributions to the newly formed international muon collider collaboration will be discussed as well.

43 PARTICLE ACCELERATORS↗

CRADA Number NFE-22-09375 with Vitriform3D, Inc. (CRADA Final Report)

Each year, roughly 8 million tons of glass are landfilled in the United States. Vitriform3D, in collaboration with Oak Ridge National Laboratory through the Innovation Crossroads program, is developing an additive manufacturing approach to transform post-consumer glass into engineered stone building materials. A custom UV-curable binder jetting system was commissioned to enable recycled glass printing without energy-intensive oven curing. While this printer is still under development, the team pursued a parallel research track using ORNL equipment and a polyethyleneimine (PEI) binder. Printed parts were thermally post-cured and infiltrated with epoxy, with the resulting material exceeding fiber cement board performance. Silane treatment of the glass particles further improved glass–epoxy adhesion, yielding an additional 24% strength gain over the epoxy-glass composite, achieving nearly 3x the fiber cement benchmark. Ongoing research is focused on reducing epoxy content to improve cost and recycled content while retaining mechanical performance. This work demonstrates a scalable, low-carbon pathway to convert glass waste into high-value, locally produced construction materials.

36 MATERIALS SCIENCE↗

Update on Parallel Process Execution in the Next Generation System Analysis Model (NGSAM)

As of the end of 2022, it is estimated that over 90,000 metric tons of heavy metal (MTHM) of spent nuclear fuel (SNF) were stored at various commercial nuclear power reactor sites (both operating and shutdown) across the United States [1]. The Office of Storage and Transportation within the U.S. Department of Energy’s Office of Nuclear Energy is planning for the transportation, storage, and eventual disposal of SNF and high-level radioactive waste (HLW). To aid in this effort and inform decision-makers about the backend of the spent fuel cycle, systems analysis tools capable of analyzing the various options with respect to SNF and HLW management are being used as well as continuously improved to meet the evolving needs of the program. System analysts typically use these tools to vary underlying assumptions (shipping rates, available facilities, start dates, interim storage capacity, etc.) and study the associated system implications such as timing for clearing sites of SNF, various cost elements, transportation infrastructure acquisition needs, etc.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗