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At least 145 records · Page 8

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DOE OSTI2024

Numerical eigen-spectrum slicing, accurate orthogonal eigen-basis, and mixed-precision eigenvalue refinement using OpenMP data-dependent tasks and accelerator offload

Performing a variety of numerical computations efficiently and, at the same time, in a portable fashion requires both an overarching design followed by a number of implementation strategies. All of these are exemplified below as we present transitioning the PLASMA numerical library from relying on dependence-driven large tasks to achieving utilization of fine grain tasking and offload to hardware accelerators while keeping its core dependence sets: OpenMP source code pragmas and runtime for most system-level functionality and basic low-level numerical kernels provided directly by hardware vendors or open source projects with vendor contributions. We also present new algorithmic methods and their efficient parallel implementations including fine grained tasking for eigen-spectrum slicing and offload for mixed-precision eigenvalue refinement. We provide performance, scaling, and numerical results showing sizable gains over the available solutions from either the open source and vendor-provided packages.

Luszczek, Piotr↗

DOE OSTI2025

Flexible User-Defined Domain Decomposition in Kilometer-Scale E3SM Land Model Simulation

The Energy Exascale Earth System Model (E3SM) Land Model (ELM) has been extended to kilometer-scale (km-ELM) resolutions, enabling high-fidelity simulations of terrestrial processes at 1 km x 1 km grid spacing. In ELM, domain decomposition partitions the computational domain across processors, ensuring efficient parallel execution. Currently, round-robin decomposition is applied, providing a straightforward way to distribute computational workload. As ELM continues evolving at the kilometer-scale (km-scale), particularly with integrating lateral flow modeling, decomposition strategies must also account for the increased workload and data movement. This paper introduces a flexible user-defined domain decomposition framework, allowing users to customize domain partitioning based on application requirements. The impact of different decomposition strategies is evaluated across various applications concerning computation, communication, and I/O. Results demonstrate that while 1D partitioning yields superior I/O performance, k-nearest neighbors (KNN) clustering effectively reduces inter-process communication overhead. This study lays the groundwork for scalable partitioning in large-scale land surface simulations, enhancing next-generation Earth system modeling.

Wang, Dali [ORNL] (ORCID:0000000168065108)↗

DOE OSTI2024

DyG-DPCD: A Distributed Parallel Community Detection Algorithm for Large-Scale Dynamic Graphs

Dynamic (Temporal) graphs capture the valuable evolution of real-world systems, from the continuously evolving patterns of social interactions and genetic pathways to the dynamic fluctuations of economic forces. Detecting communities for such evolving networks poses unique challenges. Detecting and analyzing the evolution of communities within dynamic graphs unlocks valuable insights into the underlying structural and temporal patterns of real-world systems. However, the sheer volume of modern graph data and the inherent complexity of the temporal dimension pose significant challenges to scalable community detection algorithms. Addressing this gap, our work explores the limited landscape of scalable distributed-memory parallel methods specifically designed for dynamic network community detection. We propose a novel parallel algorithm, DyG-DPCD (Dynamic Graph Distributed Parallel Community Detection), to detect communities in dynamic networks using the Message Passing Interface (MPI) framework. We present a vertex-centric approach, allowing us to detect communities through local optimization. Furthermore, we enhance our baseline algorithm by incorporating three heuristics, which improve the algorithm’s performance significantly while maintaining the quality of the solutions. We demonstrate the efficiency of our algorithm by experimenting on several real-world large-scale networks with hundreds of millions of edges spanning diverse domains. Notably, DyG-DPCD achieves speedups between 25× and 30× for large networks that we experimented on using NERSC compute nodes. In conclusion, our algorithm outperforms the STINGER parallel re-agglomeration algorithm by 30×.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Characterizing the effect of hypersonic boundary layer turbulence on antenna performance: A computational approach

The degradation of antenna performance during hypersonic re-entry is a well known phenomenon that can lead to complete radio blackout. Recent additions to the Empire code establish it as a tool for the study and analysis of the problem. Coupling to the Sandia Parallel Aerodynamics and Reentry Code (SPARC) enables the electromagnetic analysis of realistic re-entry plasma profiles. The geometric flexibility afforded by both Empire and SPARC allow the consideration of arbitrary vehicle and antenna configurations. We have used this tool to study antenna performance during re-entry when the boundary layer becomes turbulent. A concise description of line-of-sight transmissions, which employs advanced statistical methods, was developed. New insights into the low altitude reflectometer readings of RAM-C2 are offered. Techniques for the reconstruction of the re-entry plasma profile from reflectometer data were explored.

42 ENGINEERING↗

DOE OSTI2026

Spherical tokamak physics research in preparation for the operation of NSTX-U

The National Spherical Torus Experiment Upgrade (NSTX-U) is preparing to resume operation, representing a crucial step toward realizing compact, cost-effective fusion pilot plants. In advance of this, extensive modeling and data analysis have been conducted to advance the physics basis for low-aspect-ratio, high-performance plasma regimes, focusing on three core objectives: confinement and stability, power and particle handling, and steady-state operation. Significant progress has been made in understanding the electron temperature flattening in high-β plasmas, which is shown to be driven by a complex interplay of magnetohydrodynamic instabilities (e.g. non-resonant infernal modes), fast-ion-driven Alfvén eigenmodes, and electron and ion-scale micro-instabilities, particularly Kinetic Ballooning Modes (KBMs), whose destabilization is strongly dependent on parallel magnetic field fluctuations (δB ∥ ). Furthermore, a new gyrokinetic critical pedestal model was developed, accurately predicting pedestal structure by identifying KBMs as the primary stability limit, offering a critical constraint for future high-confinement scenarios. To address the challenge of high heat flux, novel liquid lithium plasma-facing components were modeled. The analysis confirmed that lithium vapor shielding is a self-regulating mechanism for heat mitigation, while also emphasizing that strong main ion parallel flow is essential to minimize core lithium contamination. Finally, progress toward steady-state operation was anchored by developing the required physics basis and control tools. This includes predictive modeling for reversed magnetic shear sustainment, demonstrating that magnetic island-induced bootstrap current reduction is negligible in STs, and advancing real-time control and disruption avoidance capabilities. The development of high-speed surrogate models (e.g. MMMNet) provides computationally efficient tools vital for non-inductive scenario optimization and integrated, low-disruptivity operations planned for NSTX-U.

NSTX-U↗

DOE OSTI2025

Stability-preserving Lossy Compression for Large-scale Partial Differential Equations

Checkpoint/Restart (C/R) strategies are vital for fault tolerance in PDE-based scientific simulations, yet traditional checkpointing incurs significant I/O overhead. Lossy compression offers a scalable solution by reducing checkpoint data size, but conventional methods often lack control over physical invariants (e.g., energy), leading to instability such as oscillations or divergence in Partial Differential Equations (PDE) systems. This paper introduces a stability-preserving compression approach tailored for PDE simulations by explicitly controlling kinetic and potential energy perturbations to ensure stable restarts. Extensive experiments conducted across diverse PDE configurations demonstrate that our method maintains numerical stability with minimal error magnification—even across multiple checkpoint-restart cycles—outperforming state-of-the-art lossy compressors. Parallel evaluations on the Frontier supercomputer show up to 8.4× improvement in checkpoint write performance and 6.3× in read performance, while maintaining relative L2 errors ∼ 2e-6 throughout continued simulation. These results provide practical guidance for balancing compression accuracy, stability, and computational efficiency in large-scale PDE applications.

Gong, Qian [ORNL] (ORCID:0000000235704142)↗

DOE OSTI2024

Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment

Force Field X (FFX) is an open-source software package for atomic resolution modeling of genetic variants and organic crystals that leverages advanced potential energy functions and experimental data. FFX currently consists of nine modular packages with novel algorithms that include global optimization via a many-body expansion, acid–base chemistry using polarizable constant-pH molecular dynamics, estimation of free energy differences, generalized Kirkwood implicit solvent models, and many more. Applications of FFX focus on the use and development of a crystal structure prediction pipeline, biomolecular structure refinement against experimental datasets, and estimation of the thermodynamic effects of genetic variants on both proteins and nucleic acids. The use of Parallel Java and OpenMM combines to offer shared memory, message passing, and graphics processing unit parallelization for high performance simulations. Overall, the FFX platform serves as a computational microscope to study systems ranging from organic crystals to solvated biomolecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Part-scale microstructure prediction for laser powder bed fusion Ti-6Al-4V using a hybrid mechanistic and machine learning model

Laser powder bed fusion (LPBF) Ti-6Al-4V is widely studied for use in structural applications in aerospace and medical industries, but mechanical anisotropy and microstructural inhomogeneity prohibits its wider adoption. Although successful microstructure prediction models have been developed, a remaining challenge is their limited integration across length/time scales and validation by experimental studies. Here, this work proposes a physics-augmented machine learning surrogate model to unite predictions of LPBF temperature, β phase morphology and texture, and α/α’ formation into a single framework that is calibrated and validated with experiments. First, a phase field (PF) model of the martensitic β→α’ transformation is developed and calibrated using data from in-situ synchrotron cyclic heating/cooling studies quantifying the variation of α phase fraction with time. In parallel, an established finite difference-Monte Carlo (FDMC) model predicts the part-scale temperature profile and β grain formation during solidification. A dataset is developed using LPBF cyclic temperature descriptors from the FDMC model as inputs and corresponding α/α’ phase fraction and width from the PF model as outputs. Five machine learning (ML) regression models are tested and optimized, having mean absolute error in testing ≤ 4 %, and the k-nearest neighbors (KNN) model is selected as the best performing. The KNN model is called at the nodal level during post-processing of the FDMC model to replace and downscale the response of the PF model. The combined agility and accuracy of the hybrid FDMC-ML model enables part-scale microstructure predictions that can be further used for property predictions to accelerate AM process optimization.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Altermagnetic behavior in OsO 2 : Parallels with RuO 2

We investigate and compare the electronic structure of OsO 2 with the extensively studied RuO 2 . Calculations show that OsO 2 exhibits antiferromagnetism and spin splitting driven by crystal symmetry, a characteristic of altermagnetism and similar to RuO 2 . Examination of the Fermi surface, with and without spin-orbit coupling, reveals that OsO 2 has lower Fermi group velocities compared to RuO 2 , suggesting limited charge carrier mobility in OsO 2 . While this characteristic may constrain its performance in high-speed electronic transport applications, it may also enhance stability for spin-based information storage in spintronics. Additionally, comparison of the vibrational properties of these rutile oxide systems demonstrates dynamical stability, typical mass dependent behaviors, and favorable agreement with measured Raman data. The calculated phonon density of states for RuO 2 also agrees with our neutron scattering data. These observations substantiate the implications of the electronic and vibrational behaviors in OsO 2 and RuO 2 , encouraging further investigation of their potential for emerging technological applications.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Shot-noise-induced lower temperature limit of the nonneutral plasma parallel temperature diagnostic

Abstract We develop a new algorithm to estimate the temperature of a nonneutral plasma in a Penning-Malmberg trap. The algorithm analyzes data obtained by slowly lowering a voltage that confines one end of the plasma and collecting escaping charges, and is a maximum likelihood estimator based on a physically-motivated model of the escape protocol presented in (Beck in Measurement of the magnetic and temperature dependence of the electron-electron anisotropic temperature relaxation rate. PhD thesis, 1990). Significantly, our algorithm may be used on single-count data, allowing for improved fits with low numbers of escaping electrons. This is important for low-temperature plasmas such as those used in antihydrogen trapping. We perform a Monte Carlo simulation of our algorithm, and assess its robustness to intrinsic shot noise and external noise. The assumptions in this paper allow for a lower bound for measurable plasma temperatures of approximately $3\,\mathrm{K}$ 3 K for plasmas of length $1\,\mathrm{cm}$ 1 cm , with approximately 100 particle counts needed for an accuracy of $\pm 10 \%$ ± 10 % .

Zhong, Adrianne (ORCID:0000000162618736)↗

DOE OSTI2024

Modeling performance of data collection systems for high-energy physics

Exponential increases in scientific experimental data are outpacing silicon technology progress, necessitating heterogeneous computing systems—particularly those utilizing machine learning (ML)—to meet future scientific computing demands. The growing importance and complexity of heterogeneous computing systems require systematic modeling to understand and predict the effective roles for ML. We present a model that addresses this need by framing the key aspects of data collection pipelines and constraints and combining them with the important vectors of technology that shape alternatives, computing metrics that allow complex alternatives to be compared. For instance, a data collection pipeline may be characterized by parameters such as sensor sampling rates and the overall relevancy of retrieved samples. Alternatives to this pipeline are enabled by development vectors including ML, parallelization, advancing CMOS, and neuromorphic computing. By calculating metrics for each alternative such as overall F1 score, power, hardware cost, and energy expended per relevant sample, our model allows alternative data collection systems to be rigorously compared. We apply this model to the Compact Muon Solenoid experiment and its planned high luminosity-large hadron collider upgrade, evaluating novel technologies for the data acquisition system (DAQ), including ML-based filtering and parallelized software. The results demonstrate that improvements to early DAQ stages significantly reduce resources required later, with a power reduction of 60% and increased relevant data retrieval per unit power (from 0.065 to 0.31 samples/kJ). However, we predict that further advances will be required in order to meet overall power and cost constraints for the DAQ.

Olin-Ammentorp, Wilkie (ORCID:0000000224729862)↗

DOE OSTI2024

Accelerated Constrained Sparse Tensor Factorization on Massively Parallel Architectures

This study presents the first constrained sparse tensor factorization (cSTF) framework that optimizes and fully offloads computation to massively parallel GPU architectures, and the first performance characterization of cSTF on GPU architectures. In contrast to prior work on tensor factorization, where the matricized tensor times Khatri-Rao product (MTTKRP) is the primary performance bottleneck, our systematic analysis of the cSTF algorithm on GPUs reveals that adding constraints creates an additional bottleneck in the update operation for many real-world sparse tensors. While executing the update operation on the GPU brings significant speedup over its CPU counterpart, it remains a significant bottleneck. To further accelerate the update operation, we propose cuADMM, a new update algorithm that leverages algorithmic and code optimization strategies to minimize both computation and data movement on GPUs. As a result, our framework delivers significantly improved performance compared to prior state-of-the-art. On 10 real-world sparse tensors, our framework achieves geometric mean speedup of 5.1 × (max 41.59 ×) and 7.01 × (max 58.05 ×) on the NIVIDA A100 and H100 GPUs, respectively, over the state-of-the-art SPLATT library running on a 26-core Intel Ice Lake Xeon CPU.

Soh, Yongseok↗

DOE OSTI2026

Evaluation of LLVM Flang for Production HPC Applications and Modern Fortran Features

In 2025, LLVM released its first Flang Fortran compiler version considered ready for widespread evaluation. We know of no published assessment of Flang compiling a workload- derived portfolio of high-performance computing (HPC) applications. We address this gap using workload data from the National Energy Research Scientific Computing Center (NERSC), which supports more than 10,000 scientists on approximately 1,000 projects. The NERSC workload analyses identify many Fortran components in heavily used applications. We selected 10 such packages with available source code. We compiled them with Flang 22.1.3 on NERSC’s Perlmutter system. Six compiled without code modifications, though some required build-system changes. Three compiled after minor source edits, mostly to address Fortran standard violations. One built only without OpenMP enabled. We evaluated seven additional packages selected for their use of, or enablement of, standard Fortran parallel features: multi-image execution and do concurrent. Six such codes compiled with most or all unit tests passing.

Rasmussen, Katherine↗

DOE OSTI2024

Expert and operator perspectives on barriers to energy efficiency in data centers

Abstract It was last estimated in 2016 that data centers (DCs) comprise approximately 2% of total US electricity consumption. However, this estimate is currently being updated to account for the massive increase in computing needs due to streaming, cryptocurrency, and artificial intelligence (AI). To prevent energy consumption that tracks with increasing computing needs, it is imperative we identify energy efficiency strategies and investments beyond the low-hanging fruit solutions. In a two-phased research approach, we ask: What non-technical barriers still impede energy efficiency (EE) practices and investments in the data center sector, and what can be done to overcome these barriers? In particular, we are focused on social and organizational barriers to EE. In Phase I, we performed a literature review and found that technical solutions are abundant in the literature, but fail to address the top-down cultural shifts that need to take place in order to adapt new energy efficiency strategies. In Phase II, reported here, we interviewed 16 data center operators/experts to ground-truth our literature findings. Our interview protocols focus on three aspects of DC decision-making: procurement practices, metrics and monitoring, and perceived barriers to energy efficiency. We find that vendors are the key drivers of procurement decisions, advanced efficiency metrics are facility-specific, and there is convergence in the design of advanced facilities due to the heat density of parallelized infrastructure. Our ultimate goals for our research are to design DC decarbonization policies that target organizational structure, empower individual staff, and foster a supportive external market.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

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↗

DOE OSTI2025

Introduction: Neuromorphic Materials

The explosive growth in data collection and the need to process it efficiently, as well as the desire to automate increasingly complex tasks in transportation, medical care, manufacturing, security and many other fields have motivated a growing interest in neuromorphic computing. Unlike the binary, transistorbased ON/OFF logic gates and separate logic and memory functionalities employed in digital computing, neuromorphic computing is inspired by animal brains that use interconnected synapses and neurons to perform processing, storage and transmission of information at the same location, while only consuming ~20 W or less of power. Motivated by the brain’s efficiency, adaptability, self-learning and resiliency qualities, neuromorphic computing can be broadly defined as an approach to processing and storing information using hardware and algorithms inspired by models of biological neural systems. Present research in neuromorphic computing encompasses approaches that vary significantly in their degree of neuro-inspiration, from systems that only incorporate features such as asynchronous, event-driven operation or use crossbar arrays of non-volatile memory (NVM) elements to accelerate deep neural networks (DNNs), to designs that embrace the extreme parallelism, sparsity, reconfigurability, adaptability, complexity and stochasticity observed in nervous systems. The term ‘neuromorphic’ computing is often credited to Carver Mead, who in the 1980s investigated Si-based analog electronics to replicate functions of the animal retina. Earlier important advances in this field include the work of Frank Rosenblatt, who proposed the concept of the perceptron, Bernard Widrow, who used this concept to build one of the first analog neural networks, the Adaline and many other researchers (see ref. 6 for an historical perspective on neuromorphic computing). With the recent increase in the use of artificial intelligence and large language models, and rising concerns over the associated energy costs, interest in neuromorphic hardware has expanded rapidly. According to some estimates, driven largely by the drastic growth in the training use of artificial intelligence (AI) models using the current computing architectures, the energy cost of computing is projected to reach the energy supply worldwide by 2045. Furthermore, while this is not a realistic outcome, it means that, if more efficient computing technologies are not developed -- soon -- the world will soon become one where demand for energy and market constraints limit the continued increase of societal access to AI and cloud services from data centers. Data centers used for training and use of these models consume hundreds of terawatt hours of electricity, already past 4% of the US electricity demand.

Circuits↗

DOE OSTI2025

AMR-Wind: A Performance-Portable, High-Fidelity Flow Solver for Wind Farm Simulations

We present AMR-Wind, a verified and validated high-fidelity computational-fluid-dynamics code for wind farm flows. AMR-Wind is a block-structured, adaptive-mesh, incompressible-flow solver that enables predictive simulations of the atmospheric boundary layer and wind plants. It is a highly scalable code designed for parallel high-performance computing with a specific focus on performance portability for current and future computing architectures, including graphical processing units (GPUs). In this paper, we detail the governing equations, the numerical methods, and the turbine models. Establishing a foundation for the correctness of the code, we present the results of formal verification and validation. The verification studies, which include a novel actuator line test case, indicate that AMR-Wind is spatially and temporally second-order accurate. The validation studies demonstrate that the key physics capabilities implemented in the code, including actuator disk models, actuator line models, turbulence models, and large eddy simulation (LES) models for atmospheric boundary layers, perform well in comparison to reference data from established computational tools and theory. We conclude with a demonstration simulation of a 12-turbine wind farm operating in a turbulent atmospheric boundary layer, detailing computational performance and realistic wake interactions.

17 WIND ENERGY↗

DOE OSTI2026

FLYING SERVING: On-the-Fly Parallelism Switching for Large Language Model Serving

Production LLM serving must simultaneously deliver high throughput, low latency, and sufficient context capacity under non-stationary traffic and mixed request requirements. Data parallelism (DP) maximizes throughput by running independent replicas, while tensor parallelism (TP) reduces per-request latency and pools memory for long-context inference. However, existing serving stacks typically commit to a static parallelism configuration at deployment; adapting to bursts, priorities, or long-context requests is often disruptive and slow. We present Flying Serving, a vLLM-based system that enables online DP-TP switching without restarting engine workers. Flying Serving makes reconfiguration practical by virtualizing the state that would otherwise force data movement: (i) a zero-copy Model Weights Manager that exposes TP shard views on demand, (ii) a KV Cache Adaptor that preserves request KV state across DP/TP layouts, (iii) an eagerly initialized Communicator Pool to amortize collective setup, and (iv) a deadlock-free scheduler that coordinates safe transitions under execution skew. Across three popular LLMs and realistic serving scenarios, Flying Serving improves performance by up to 4.79 × under high load and 3.47 × under low load while supporting latency- and memory-driven requests.

Gao, Shouwei [ORNL]↗