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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

gRASPA

GPU Monte Carlo Simulation Code with a taste of RASPA We present enhancements in Monte Carlo simulation speed and functionality within an open-source code, gRASPA, which uses graphical processing units (GPUs) to achieve significant performance improvements compared to serial, CPU implementations of Monte Carlo. The code supports a wide range of Monte Carlo simulations, including canonical ensemble (NVT), grand canonical, NVT Gibbs, Widom test particle insertions, and continuous-fractional component Monte Carlo. Implementation of grand canonical transition matrix Monte Carlo (GC-TMMC) and a novel feature to allow different moves for the different components of metal-organic framework (MOF) structures exemplify the capabilities of gRASPA for precise free energy calculations and enhanced adsorption studies, respectively. The introduction of a High-Throughput Computing (HTC) mode permits many Monte Carlo simulations on a single GPU device for accelerated materials discovery. The code can incorporate machine learning (ML) potentials. The open-source nature of gRASPA promotes reproducibility and openness in science, and users may add features to the code and optimize it for their own purposes. The code is written in CUDA/C++ and SYCL/C++ to support different GPU vendors. The gRASPA code is publicly available at https://github.com/snurr-group/gRASPA.

Li, Zhao [Purdue/Northwestern/Notre Dame Universit↗
DOE OSTI2024

GPU Accelerated Sparse Cholesky Factorization

The solution of sparse symmetric positive definite linear systems is an important computational kernel in large-scale scientific and engineering modeling and simulation. We will solve the linear systems using a direct method, in which a Cholesky factorization of the coefficient matrix is performed using a right-looking approach and the resulting triangular factors are used to compute the solution. Sparse Cholesky factorization is compute intensive. In this work we investigate techniques for reducing the factorization time in sparse Cholesky factorization by offloading some of the dense matrix operations on a GPU. We will describe the techniques we have considered. We achieved up to 4x speedup compared to the CPU-only version.

Karsavuran, M Ozan↗
DOE OSTI2025

Accelerating high-order continuum kinetic plasma simulations using multiple GPUs

Kinetic plasma simulations solve the Vlasov-Poisson or Vlasov-Maxwell equations to evolve scalar-variable distribution functions in position-velocity phase space and vector-variable electromagnetic fields in configuration space. The immense computational cost of evolving high-dimensional variables, and their large number of degrees of freedom, often limits the utility of continuum kinetic simulations and presents a challenge when it comes to accurately simulating real-world physical phenomena. To address this challenge, we present techniques that accelerate and minimize the computational work required for a scalable Vlasov-Poisson solver. We show theoretical hardware compute and communication bounds for solving a fourth-order finite-volume Vlasov-Poisson system. These bounds are then used to inform and evaluate the design of performance portable algorithms for a multiple graphics processing unit (GPU) accelerated version of the Vlasov-Poisson solver VCK-CPU [1]. We demonstrate that the multi-GPU Vlasov solver implementation, VCK-GPU, simultaneously minimizes required inter-process data transfer while also being bounded by the machine network performance limits. This results in an overall strong scaling speedup per timestep of up to 40x in three-dimensional phase space (one position, two velocity coordinates) and 54x in four dimensional phase space (two position, two velocity coordinates) and a 341x increase in simulation throughput of the GPU accelerated code over the existing CPU code. The GPU code is also able to weak scale up to 256 compute nodes and 1024 GPUs. In conclusion, we demonstrate that the improved compute performance enables exploring configurations which were previously computationally infeasible, including resolving fine-scale distribution function filamentation and multi-species dynamics with realistic electron-proton mass ratios.

Continuum kinetics↗
DOE OSTI2025

Real-Time Bayesian Inference at Extreme Scale: A Digital Twin for Tsunami Early Warning Applied to the Cascadia Subduction Zone

We present a Bayesian inversion-based digital twin that employs acoustic pressure data from seafloor sensors, along with 3D coupled acoustic–gravity wave equations, to infer earthquake-induced spatiotemporal seafloor motion in real time and forecast tsunami propagation toward coastlines for early warning with quantified uncertainties. Our target is the Cascadia subduction zone, with one billion parameters. Computing the posterior mean alone would require 50 years on a 512 GPU machine. Instead, exploiting the shift invariance of the parameter-to-observable map and devising novel parallel algorithms, we induce a fast offline–online decomposition. The offline component requires just one adjoint wave propagation per sensor; using MFEM, we scale this part of the computation to the full El Capitan system (43,520 GPUs) with 92% weak parallel efficiency. Moreover, given real-time data, the online component exactly solves the Bayesian inverse and forecasting problems in 0.2 seconds on a modest GPU system, a ten-billion-fold speedup.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Massively parallel phase-field simulations targeting exascale

The interface thickness in the phase-field (PF) method limits its simulation scales. Consequently, large-scale PF simulations become prohibitively expensive for resolving the extremely fine microstructures that typically form during rapid solidification processing. This challenge is significant in predicting microstructure evolution in metal additive manufacturing and has been identified by the United States Department of Energy’s Exascale Computing Project. Here, to address this, we develop a multi-GPU and MPI-based massively parallel simulation code, utilizing state-of-the-art algorithms, software, and libraries, for large-scale three-dimensional (3D) PF simulations. We report the first GPU-parallel PF simulations on Frontier (currently the second TOP500 exascale cluster) and Summit machines, taking dendritic growth as an example problem. We evaluate the parallel performance of our implementation using scaling studies with more than 24 000 GPUs (among the largest known computations to date) and the acceleration performance using large-scale simulations of dendritic growth in 3D. Finally, massively parallel GPUs in these supercomputers enabled the first coupled multiscale simulations of laser melting and subsequent dendritic solidification on the scale of a full melt-pool, demonstrating the feasibility of performing PF simulations with a point total over 2 billion grid points within an acceptable time.

Exascale↗
DOE OSTI2024

Evolution of the SLATE linear algebra library

SLATE (Software for Linear Algebra Targeting Exascale) is a distributed, dense linear algebra library targeting both CPU-only and GPU-accelerated systems, developed over the course of the Exascale Computing Project (ECP). While it began with several documents setting out its initial design, significant design changes occurred throughout its development. In some cases, these were anticipated: an early version used a simple consistency flag that was later replaced with a full-featured consistency protocol. In other cases, performance limitations and software and hardware changes prompted a redesign. Sequential communication tasks were parallelized; host-to-host MPI calls were replaced with GPU device-to-device MPI calls; more advanced algorithms such as Communication Avoiding LU and the Random Butterfly Transform (RBT) were introduced. Early choices that turned out to be cumbersome, error prone, or inflexible have been replaced with simpler, more intuitive, or more flexible designs. Applications have been a driving force, prompting a lighter weight queue class, nonuniform tile sizes, and more flexible MPI process grids. Of paramount importance has been building a portable library that works across several different GPU architectures – AMD, Intel, and NVIDIA – while keeping a clean and maintainable codebase. Here we explore the evolving design choices and their effects, both in terms of performance and software sustainability.

Gates, Mark↗
DOE OSTI2025

HEPCloud Operations at Fermilab—The First Five Years

The HEPCloud Facility at Fermilab has now been in production operation for five years. This facility is a unified provisioning gateway to US high performance computing centers, including NERSC, OLCF, and ALCF, other large supercomputers run by the NSF, and commercial clouds. HEPCloud delivers hundreds of millions of core-hours yearly for CMS. HEPCloud also serves other Fermilab experiments including DUNE, Mu2e, Muon g-2, and NOvA. In this paper we present the practical considerations of operating a distributed facility such as HEPCloud. We also mention some of the interesting research and development that HEPCloud has been used for including GPU-based machine learning inference servers, and tests of Quantum Computing.

Timm, Steven [Fermilab]↗
DOE OSTI2024

Enhancing predictive capabilities in fusion burning plasmas through surrogate-based optimization in core transport solvers

Abstract This work presents the PORTALS framework (Rodriguez-Fernandez et al 2022 Nucl. Fusion 62 076036), which leverages surrogate modeling and optimization techniques to enable the prediction of core plasma profiles and performance with nonlinear gyrokinetic simulations at significantly reduced cost, with no loss of accuracy. The efficiency of PORTALS is benchmarked against standard methods, and its full potential is demonstrated on a unique, simultaneous 5-channel (electron temperature, ion temperature, electron density, impurity density and angular rotation) prediction of steady-state profiles in a DIII-D ITER Similar Shape plasma with GPU-accelerated, nonlinear CGYRO (Candy et al 2016 J. Comput. Phys. 324 73–93). This paper also provides general guidelines for accurate performance predictions in burning plasmas and the impact of transport modeling in fusion pilot plants studies.

Physics↗
DOE OSTI2024

Accelerating transients with NekRS: GPU overlapping domain implementation and multi-rate timestepping

The simulation of nuclear transients using Computational Fluid Dynamics (CFD) presents significant computational challenges due to the inherent complexity and the wide separation in temporal scales between various flow physical phenomena. These disparities lead to high computational costs, often making the simulation of transients impractical without advanced techniques. Consequently, multiple research initiatives are being pursued by the NEAMS thermal-hydraulic area, some driven by academic institutions and some by national laboratories. Overall, they are exploring novel methods to make transient simulations more feasible and efficient. This report delves into recent advancements within the CFD code NekRS, specifically those achieved in Fiscal Year 2024 under the CONNECT effort, aimed at improving the performance and feasibility of transient simulations. The first major advancement involves the porting of NekRS to Aurora, one of the Department of Energy’s (DOE) most powerful supercomputers. Additionally, the report discusses the implementation of an overlapping domain capability within NekRS. This novel GPU-accelerated capability allows different spatial regions of the domain to be solved independently, enhancing the code’s efficiency, particularly when running large-scale simulations in complex domains. The scalability of this approach is demonstrated, highlighting its potential to transform how transients are approached in CFD simulations. Lastly, the report focuses on how this overlapping domain capability specifically accelerates transient simulations through multi-rate timestepping. By decoupling different regions and facilitating faster computations, this method offers a promising pathway to making nuclear transient simulations more computationally feasible, addressing one of the critical bottlenecks in the field. Together, these advancements represent a significant leap forward in transient simulation technology, bringing closer the possibility of handling highly complex nuclear scenarios with greater efficiency and accuracy.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Development of a multi-layer canopy model for E3SM Land Model with support for heterogeneous computing

The vertical structure of vegetation canopies creates micro-climates. However, the land components of most Earth System Models, including the Energy Exascale Earth System Model (E3SM), typically neglect vertical canopy structure by using a single layer big-leaf representation to simulate water, CO 2 , and energy exchanges between the land and the atmosphere. In this study, we developed a Multi-Layer Canopy Model for the E3SM Land Model to resolve the micro-climate created by vegetation canopies. The model developed in this study re-implements the CLM-ml_v1 to support heterogeneous computing architectures consisting of CPUs and GPUs and includes three additional optimization-based stomatal conductance models. The use of Portable, Extensible Toolkit for Scientific Computation provides a speedup of 25–50 times on a GPU relative to a CPU. The numerical implementation of the model was verified against CLM-ml_v1 for a month-long simulation using data from the Ameriflux US-University of Michigan Biological Station site. Model structural uncertainty was explored by performing control simulations for five stomatal conductance models that exclude and include the control of plant hydrodynamics (PHD) on photosynthesis. The bias in simulated sensible and latent heat fluxes was lower when PHD was accounted for in the model. Additionally, six idealized simulations were performed to study the impact of three environmental variables (i.e. air temperature, atmospheric CO 2 , and soil moisture) on canopy processes (i.e. net CO 2 assimilation, leaf temperature, and leaf water potential). Increasing air temperature reduced net CO 2 assimilation and increased air temperature. Net CO 2 assimilation increased at higher atmospheric CO 2 , while decreasing soil moisture resulted in lower leaf water potential.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Data-driven analysis to understand GPU hardware resource usage of optimizations

With heterogeneous systems, the number of GPUs per chip increases to provide computational capabilities for solving science at a nanoscopic scale. However, low utilization for single GPUs defies the need to invest more money in expensive accelerators. Although related work develops optimizations to improve application performance, none studies how these optimizations impact hardware resource usage or average GPU utilization. Here, this paper takes a data-driven analysis approach in addressing this gap by (1) characterizing how hardware resource usage affects device utilization, execution time, or both, (2) presenting a multiobjective metric to identify important application-device interactions that can be optimized to improve device utilization and application performance jointly, (3) studying hardware resource usage behaviors of several optimizations for a benchmark application, and finally (4) identifying optimization opportunities for several scientific proxy applications based on their hardware resource usage behaviors. Furthermore, we demonstrate the applicability of our methodology by applying the identified optimizations to a proxy application, which improves the execution time, device utilization, and power consumption by up to 29.6%, 5.3% and 26.5% respectively.

Computer science↗
DOE OSTI2026

ZEUS: An Efficient GPU Optimization Method Integrating PSO, BFGS, and Automatic Differentiation

We introduce a novel, efficient computational method, ZEUS, for numerical optimization, and provide an open-source implementation. It has four key ingredients: (1) particle swarm optimization (PSO), (2) the use of the Broyden-Fletcher-Goldfarb-Shanno (BFGS) method, (3) automatic differentiation (AD), and (4) GPUs. Our approach addresses the computational challenges inherent in high-dimensional, non-convex optimization problems. In the first phase of the algorithm, we get a potentially good set of starting points using PSO. Thereafter, we run BFGS independently in parallel from these starting points. BFGS is one of the best-performing algorithms for numerical optimization. However, it requires the gradient of the function being optimized. ZEUS integrates automatic differentiation into BFGS thus avoiding the need for the user to calculate derivatives explicitly. The use of GPUs allows ZEUS to speed up the calculations substantially. We carry out systematic studies to explore the trade-offs between the number of PSO iterations taken, starting points, and BFGS iteration depth. We show that a handful of iterations of PSO can improve global convergence when combined with BFGS. We also present performance studies using common test functions. The source code can be found at https://github.com/fnal-numerics/global-optimizer-gpu.

Soos, Dominik [Old Dominion U.]↗
DOE OSTI2025

ERF: Energy Research and Forecasting Model

High performance computing (HPC) architectures have undergone rapid development in recent years. As a result, established software suites face an ever increasing challenge to remain performant on and portable across modern systems. Many of the widely adopted atmospheric modeling codes cannot fully (or in some cases, at all) leverage the acceleration provided by General-Purpose Graphics Processing Units, leaving users of those codes constrained to increasingly limited HPC resources. Energy Research and Forecasting (ERF) is a regional atmospheric modeling code that leverages the latest HPC architectures, whether composed of only Central Processing Units (CPUs) or incorporating GPUs. ERF contains many of the standard discretizations and basic features needed to model general atmospheric dynamics. The modular design of ERF provides a flexible platform for exploring different physics parameterizations and numerical strategies. ERF is built on a state-of-the-art, well-supported, software framework (AMReX) that provides a performance portable interface and ensures ERF's long-term sustainability on next generation computing systems. This paper details the numerical methodology of ERF, presents results for a series of verification/validation cases, and documents ERF's performance on current HPC systems. The roughly 5× speed up of ERF (using GPUs) over Weather Research and Forecasting (CPUs only) for a 3D squall line test case highlights the significance of leveraging GPU acceleration.

17 WIND ENERGY↗
DOE OSTI2024

DualSPHysics-INL

Funded by the DOE's Bioenergy Technology Office through the Feedstock-Conversion Interface Consortium, INL researchers developed this code to model biomass freestock flow in various handling equipment, such as hoppers and augers. Built on top of an existing open-source code DualSPHysics (https://dual.sphysics.org/) , the enrichment includes modification of the mass conservation equation that switching tracking density to void ratio, adding a hypoplastic constitutive law to better capture the flow physics of this type of material and implementing a novel boundary condition that can handle the dynamic contact between material and equipment. All implementation were realized via Nvidia CUDA, so GPU accelaration can be leveraged to signifiantly speed up the computational process.

Jin, Wencheng [Idaho National Laboratory (INL), Id↗
DOE OSTI2026

Machine learning at the Spallation Neutron Source accelerator and target

We describe the ongoing efforts to apply Machine Learning techniques to improve the performance of our accelerator and target. Specially, we are looking to minimize halo beam losses in the absence of a proper physics model, automatically detect and log anomalies in the target support systems such as cooling, and detect and prevent errant beam pulses in the linac. We also describe the infrastructure we use to acquire and stream data to the GPU cluster for training, our code development cycle, and edge computing for model inference. To minimize halo beam losses, we use a Reinforcement Learning technique tested on a virtual accelerator. The target anomaly detection is trained on archived data using incomplete physics models and is made part of the existing target reporting system. The errant beam prevention analyzes beam current and beam phase waveforms as well as accelerator configuration data to predict errant pulses. We also develop continual learning to adapt to changes in the accelerator.

Accelerator Physics↗
DOE OSTI2024

NuGraph2: A Graph Neural Network for Neutrino Event Reconstruction

Neutrino experiments are set to probe some of the most important open questions in physics, from CP violation and the nature of dark matter. The technology of choice for many of these experiments is the liquid argon time projection chamber (LArTPC). In current LArTPC experiments, reconstruction performance often represents a limiting factor for the sensitivity. New developments are therefore needed to unlock the full potential of LArTPC experiments. NuGraph2 is a state of the art Graph Neural Network for reconstruction of data in LArTPC experiments. NuGraph2 utilizes a heterogeneous graph structure, with separate subgraphs of 2D nodes (hits in each plane) connected across planes via 3D nodes (space points). The model provides a consistent description of the neutrino interaction across all planes. NuGraph2 is a multi-purpose network, with a common message-passing attention engine connected to multiple decoders with different classification or regression tasks. These include the classification of detector hits according to the particle type that produced them (semantic segmentation) and the separation of hits from the neutrino interaction from hits due to noise or cosmic-ray background. Additional decoders are being developed, performing tasks such as the regression of the neutrino interaction vertex position. Performance results will be presented based on publicly available samples from MicroBooNE. These include both physics performance metrics, achieving 95% accuracy for semantic segmentation and 98% classification of neutrino hits, as well as computational metrics for training and for inference on CPU or GPU. The status of the NuGraph integration in the LArSoft software framework will be presented, as well as initial studies about model interpretability and injection of domain knowledge.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗