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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

OptiBench: An Optimization Benchmark Tool for Renewable Energy Problems

We propose a benchmark framework and visualization tool, OptiBench, for analyzing the performance of state-of-the-art optimization solvers across a variety of optimization problems in renewable energy research. Our framework is designed from the ground up in the Julia programming language and enables analysis at scale on high performance computing (HPC) systems. Our visualization tool allows effortless evaluation of optimization solver performance, robustness, and accuracy through intuitive plots, e.g., performance profiles, heat maps, and distribution plots. We have tested three benchmark suites relevant to the modeling of renewable energy systems, viz., CUTEst, PGLib-OPF, and WaterTAP water treatment optimization problems. We illustrate benchmarking of CUTEst using OptiBench on the National Laboratory of the Rockies's (NLR) HPC Kestrel. Our findings indicate that MA57 HSL linear solver demonstrated the best overall performance for an experimental IPOPT implementation. Our work is ongoing and we intend to add support for more optimization solvers and benchmark test suites in the future.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

S4PST: Stewardship and Advancement for Programming Systems and Tools 2024-2025 Project Report

We present the "Stewardship and Advancement of Programming Systems and Tools" (S4PST) project report for the calendar years 2024 and 2025. S4PST is dedicated to the stewardship and advancement of Programming Systems and Tools (PST) mainly targeting high-performance computing (HPC) for the scientific community. The project is part of the funded software stewardship organizations (SSOs) selected by ASCR as part of the NGSST program, and a member of CASS: the Consortiumfor the Advancement of Scientific Software.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Experiences with SYCL on AMD GPUs with Kokkos

With the recent diversification of the hardware landscape in the high-performance computing (HPC) community, performance-portability solutions are becoming more and more important. One of the most popular choices is Kokkos, which recently became a Linux Foundation project. Most of its development is supported by the US Department of Energy and the French Alternative Energies and Atomic Energy Commission. Kokkos is implemented as a C++ library with multiple backends to support CPUs as well as various GPU architectures. These backends include OpenMP, CUDA, HIP, and also SCYL. This approach enables users to leverage the preferred vendor toolchain for the respective platform (e.g. CUDA, ROCm, OneAPI). The SYCL backend is used to target Intel GPUs, in particular to support the Aurora exascale supercomputer. However, SYCL itself also offers a large degree of portability, and in fact Kokkos’ CI for SYCL has been running on NVIDIA hardware due to a lack of access to Intel GPUs. In this report, we describe our experience with using Kokkos SYCL backend on AMD GPUs targeting the Frontier supercomputer at Oak Ridge National Laboratory. The two major SYCL implementations are DPC++ and AdaptiveCpp. While the Kokkos SYCL backend has been implemented using the former, the latter was the first implementation to target AMD GPUs. We will discuss the experience with both of these SYCL implementations in terms of functionality and performance. Using Kokkos to evaluate SYCL toolchains has a number of benefits. Kokkos’ use of SYCL is fairly complex, exercising features such as graphs, relocatable device functions, atomics – including for non-arithmetic types, as well as pinned and page migratable memory allocations. Kokkos also needs to implement capabilities such as Kokkos’ hierarchical parallelism that are not a straight-forward mapping to SYCL capabilities. Furthermore, a large number of libraries and applications that represent diverse use cases are implemented in Kokkos, providing readily available test cases for a toolchain evaluation. Preliminary results show that support for AMD GPUs in DPC++ is much less mature than for NVIDIA GPUs or Intel GPUs. While the situation has improved significantly over the last year, we still encounter many runtime failures, dispatching problems, and code generation issues. With AdaptiveCpp the challenges arise even earlier in the evaluation process. Since Kokkos’ SYCL implementation is largely focused on supporting Intel GPUs, we opted to leverage SYCL extensions which are available in DPC++ but not in AdaptiveCpp. Furthermore, AdaptiveCpp appears to be less conformant with the SYCL2020 standard which Kokkos relies on. In some cases, we are able to work around the lack of feature support, in other cases we have to disable certain Kokkos capabilities to evaluate the toolchain. Our evaluation will leverage Kokkos’ unit tests to establish basic functionality and feature completeness. We then use simple benchmarks for components of a CG implementation as a measure of usability and performance of the SYCL toolchains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

CACTI Radar b1 Processing: Corrections, Calibrations, and Processing Report

The U.S. Department of Energy’s (DOE) Atmospheric Radiation Measurement (ARM) user facility deployed a large number of instruments to a region nearby the Sierra de Córdobas mountains in Argentina as part of the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign (1). During this campaign, four radars were installed at a site outside of Villa Yacanto as shown in Figure 1. As part of a post-campaign effort to improve the usability of these data, a significant activity was undertaken towards the calibration, correction, and improvement of the data quality of these radar datastreams. This process in ARM nomenclature is referred to as generating a “b1” datastream. While these “b1” standards may imply different corrections or standards for various ARM instruments, for radars it refers to a datastream that has been calibrated (and cross-calibrated), including a serious effort to deliver the highest-quality (well-characterized) data possible. This report details (i) the status/quality of the original “a1” (raw) data, (ii) the corrections and calibrations that are applied to generate these b1 datastreams, (iii) the details of the applied algorithms and how radar offset/calibration numbers were determined for the eventual corrections, and (iv) the new and flexible plug-in-based processing system designed during CACTI for radar b1 activities (current, future) that interfaces with ARM’s Data Integrator (ADI) and high-performance computing (HPC) system.

47 OTHER INSTRUMENTATION↗
DOE OSTI2012

CASL Enterprise Project Management (EPM) Tool, a Unified PM Platform

The Consortium for Advanced Simulation of Light Water Reactors (CASL) applies existing modeling and simulation (M&S) capabilities and develops advanced capabilities to create a usable environment for predictive simulation of light water reactors (LWRs). This environment, designated the Virtual Environment for Reactor Applications (VERA), incorporates science based models, state of the art numerical methods, multi physics integrated solutions, modern computational science and engineering practices, and uncertainty quantification (UQ). Ongoing validation of VERA relies upon data from operating pressurized water reactors (PWRs), single effect experiments, and integral tests. VERA will be designed for implementation on current desktop computers, capacity platforms (e.g., clusters), and the engineering workstations of the future. Selected components will also be capable of executing on current U.S. Department of Energy (DOE) capability and leadership class high performance computer (HPC) systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Future Generation High Performance Computing Center (FG-HPCC): RFI Technical Considerations

Lawrence Livermore National Security, LLC (LLNS) is interested in receiving information about technologies that could be available in the 2029-2030 timeframe that may serve to enable the vision for a Future Generation High Performance Computing (HPC) Center (FG-HPCC) described in this document. The future HPC Center vision has been conceived to meet the future mission needs of the Advanced Simulation and Computing (ASC) Program within the National Nuclear Security Administration (NNSA). LLNS envisions a center composed not of many independent clusters, but of heterogeneous elements accessible to users as a single system. The capabilities will be integrated to create a scalable, flexible, yet tightly coupled computing center capable of integrated HPC, AI, and cloud-like workloads.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Advanced Computing Annual Report 2025 [Slides]

In Fiscal Year (FY) 2025, the National Laboratory of the Rockies (NLR) continued to advance computing as a cornerstone of energy innovation, expanding the Kestrel high-performance computing (HPC) system to 56 peak petaflops. This growth strengthened Kestrel's role as a national asset for applied energy research, enabling larger, more complex simulations and accelerating the integration of artificial intelligence (AI) methods across the laboratory's computing portfolio. In FY 2025, AI was a component of most projects running on Kestrel, underscoring its central role in modern energy science and engineering. Kestrel supported a broad and diverse set of 507 modeling and simulation projects, engaging 855 researchers across the U.S. Department of Energy's (DOE's) Office of Critical Minerals and Energy Innovation (CMEI) portfolio and other offices, as well as partners from industry, academia, and utilities. These efforts span critical materials discovery, energy systems modeling, grid modernization, advanced manufacturing, and other areas essential to strengthening U.S. energy security and competitiveness. Together, these collaborations produced 708 technical outputs, including 293 peer-reviewed publications, reflecting both the depth and impact of the science enabled by NLR's computing capabilities. This year's report highlights the growing importance and benefit of AI throughout NLR's research programs and features work by early career researchers who are helping shape the future of computing-enabled energy innovation. Explore these sections and the many project successes captured in the pages that follow.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Integrating DOE ASCR Computing into HEPCloud through GlideinWMS

Fermilab's HEPCloud facility expands the laboratory's computing capacity by provisioning resources beyond the local grid, using GlideinWMS to deliver pilots to where experiments such as CMS and DUNE run. The High-Performance Computing (HPC) facilities of the DOE Office of Advanced Scientific Computing Research (ASCR) are a growing part of that pool. HEPCloud currently provisions NERSC over SSH, but NERSC is moving away from that path as it adopts multi-factor authentication and directs automated access to its Superfacility API and the DOE Integrated Research Infrastructure (IRI) APIs. Maintaining and extending access across the ASCR ecosystem now requires provisioning through these interfaces. This work adds new pilot submission paths to GlideinWMS for the NERSC Superfacility API, IRI, and Globus Compute. Each uses the provisioning model GlideinWMS already applies to batch resources, so experiments can run on ASCR computing resources without changes to their existing workflows. This work finally presents a comparison of the paths to guide which interfaces are best suited for different workflows.

Majumder, Meghanto [U. Houston (main)]↗
DOE OSTI2026

Onset of Fluidization in MP-PIC Simulations using MFIX-Exa

Fluidized bed reactors are used across a variety of industries, including for energy processes like pyrolysis that result in low-cost energy products. Design and scale-up of fluidized beds is de-risked by modeling and simulation, utilizing tools like NETL’s MFIX-Exa High-Performance Computing (HPC) code for reacting multiphase flow. This report summarizes an investigation into the breadth of problems to which MFIX-Exa may be applied, specifically with regard to low fluid velocities and the onset of fluidization. A simple fluidization study is conducted both experimentally and numerically for particles of interest, then reactor simulations are compared to cold flow experiments for uniform distributor plates. Approaches for modeling bubble caps are also presented.

discrete particle method↗
DOE OSTI2022

Best Practices for NERSC Training

The National Energy Research Supercomputing Center (NERSC) at Lawrence Berkeley National Laboratory (LBNL) organizes approximately 20 training events per year for its 8,000 users from 800 projects, who have varying levels of High Performance Computing (HPC) knowledge and familiarity with NERSC's HPC resources. Due to the novel circumstances of the pandemic, NERSC began transforming our traditional smaller-scale, on-site training events to larger-scale, fully virtual sessions in March 2020. We treated this as an opportunity to try new approaches and improve our training best practices. This paper describes the key practices we have developed since the start of this transformation, including considerations for organizing events; collaboration with other HPC centers and the DOE ECP Program to increase reach and impact of events; targeted emails to users to increase attendance; efficient management of user accounts for computational resource access; strategies for preventing Zoombombing; streamlining the publication of professional-quality, closed-captioned videos on the NERSC YouTube channel for accessibility; effective communication channels for Q&A; tailoring training contents to NERSC user needs via close collaboration with vendors and presenters; standardized training procedures and publishing of training materials; and considerations for planning HPC training topics. Additionally, most of these practices will be continued after the pandemic as effective norms for training.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

GPU-accelerated Software Library for Unsteady Flamelet Modeling of Turbulent Combustion with Complex Chemical Kinetics

Modeling and simulation of turbulent combustion are computationally demanding and challenging problems due to the complexity of turbulent flows and the complex chemical reaction kinetics. Recent advances in high performance computing (HPC) has allowed simulations to utilize increasing computer power to obtain newer insights that were not feasible before. The arrival of GPUs and many-core processors is set to revolutionize the HPC landscape. This paper presents an unsteady flamelet software library developed for utilizing GPUs as an onboard accelerator while the flow solver continues to run on conventional host processors using legacy software. The software was architected to expose multiple levels of parallelism and concurrency available in the unsteady flamelet model which is also necessary to realize the full potential of these accelerators. While the model and its coupling with the flow solver have been known for some time, the potential to target these models and libraries for newer HPC architectures provides a greater incentive for pursuing combustion model development.

Sankaran, Ramanan↗
DOE OSTI2026

A Tensor Network-Based Quantum Algorithm for the Nonlinear 1D Burgers' Equation

In this work, we implement a tensor network-based quantum algorithm to solve unsteady, nonlinear partial differential equations (PDEs). The challenge lies in how to effectively represent, encode, process, and evolve the nonlinear system of PDEs on quantum computers. We will discuss the new techniques using the compressible 1-dimensional (1D) Burgers' equation as an example, because it represents the fundamental nonlinear feature and yet removes certain complexity in physics, allowing us to focus on the design of quantum algorithms. Previous attempts to solve nonlinear PDEs in quantum computation have often involved storing multiple copies of solutions or employing linearizations. Neither is practical due to exponential scaling with evolution time or insufficient solution accuracy. Our framework is based on matrix product states (MPSs) and matrix product operators (MPOs). For example, the velocity field is represented by MPS, whereas the linear and nonlinear spatial differential terms of the velocity field are processed by MPOs. Our primary focus herein is to verify and validate the various tensor network components of the algorithm using solutions obtained by the classical algorithms on high performance computing (HPC) architectures. We use a classical time marching method to demonstrate the functionality of the tensor network operations to model the PDE and their robustness with the time evolution of the system. Our classical simulation results demonstrate the utility of tensor network-based operations in modeling nonlinear PDEs and highlight the necessity as well as potential advantages of using quantum simulations for these techniques.

Gopalakrishnan Meena, Murali [ORNL] (ORCID:0000000↗
DOE OSTI2025

Dependable classical-quantum computing systems engineering

Increasing evidence suggests quantum computing (QC) complements traditional High-Performance Computing (HPC) by leveraging its unique capabilities, leading to the emergence of a new, hybrid paradigm, QHPC. However, this integration introduces new challenges, with dependability–defined by reproducibility, resiliency, and security and privacy–emerging as a central concern for building trustworthy systems that provide an advantage to the users. This paper proposes a framework for dependable QHPC system design, organized around these three pillars. We identify integration challenges, anticipate roadblocks, and highlight productive synergies across QC, HPC, cloud platforms, and network security. Drawing from both classical computing principles and quantum-specific insights, we present a roadmap for co-design that supports robust hybrid architectures. Our approach offers concrete metrics for assessing dependability, provides design guidance for engineers working at the QC-HPC interface, and surfaces new engineering questions around complexity, scale, and fault tolerance. Ultimately, designing for dependability is key to realizing practical, scalable QHPC systems and accelerating the broader quantum ecosystem capable of translating quantum promises into actual application delivery.

HPC↗
DOE OSTI2020

Heterogeneous Reconstruction of Tracks and Primary Vertices With the CMS Pixel Tracker

The High-Luminosity upgrade of the Large Hadron Collider (LHC) will see the accelerator reach an instantaneous luminosity of 7 × 10 34 cm −2 s −1 with an average pileup of 200 proton-proton collisions. These conditions will pose an unprecedented challenge to the online and offline reconstruction software developed by the experiments. The computational complexity will exceed by far the expected increase in processing power for conventional CPUs, demanding an alternative approach. Industry and High-Performance Computing (HPC) centers are successfully using heterogeneous computing platforms to achieve higher throughput and better energy efficiency by matching each job to the most appropriate architecture. In this paper we will describe the results of a heterogeneous implementation of pixel tracks and vertices reconstruction chain on Graphics Processing Units (GPUs). The framework has been designed and developed to be integrated in the CMS reconstruction software, CMSSW. The speed up achieved by leveraging GPUs allows for more complex algorithms to be executed, obtaining better physics output and a higher throughput.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Opportunities for enhancing MLCommons efforts while leveraging insights from educational MLCommons earthquake benchmarks efforts

MLCommons is an effort to develop and improve the artificial intelligence (AI) ecosystem through benchmarks, public data sets, and research. It consists of members from start-ups, leading companies, academics, and non-profits from around the world. The goal is to make machine learning better for everyone. In order to increase participation by others, educational institutions provide valuable opportunities for engagement. In this article, we identify numerous insights obtained from different viewpoints as part of efforts to utilize high-performance computing (HPC) big data systems in existing education while developing and conducting science benchmarks for earthquake prediction. As this activity was conducted across multiple educational efforts, we project if and how it is possible to make such efforts available on a wider scale. This includes the integration of sophisticated benchmarks into courses and research activities at universities, exposing the students and researchers to topics that are otherwise typically not sufficiently covered in current course curricula as we witnessed from our practical experience across multiple organizations. As such, we have outlined the many lessons we learned throughout these efforts, culminating in the need for benchmark carpentry for scientists using advanced computational resources. The article also presents the analysis of an earthquake prediction code benchmark while focusing on the accuracy of the results and not only on the runtime; notedly, this benchmark was created as a result of our lessons learned. Energy traces were produced throughout these benchmarks, which are vital to analyzing the power expenditure within HPC environments. Additionally, one of the insights is that in the short time of the project with limited student availability, the activity was only possible by utilizing a benchmark runtime pipeline while developing and using software to generate jobs from the permutation of hyperparameters automatically. It integrates a templated job management framework for executing tasks and experiments based on hyperparameters while leveraging hybrid compute resources available at different institutions. The software is part of a collection called cloudmesh with its newly developed components, cloudmesh-ee (experiment executor) and cloudmesh-cc (compute coordinator).

58 GEOSCIENCES↗
DOE OSTI2024

On a Simplified Approach to Achieve Parallel Performance and Portability Across CPU and GPU Architectures

This paper presents software advances to easily exploit computer architectures consisting of a multi-core CPU and CPU+GPU to accelerate diverse types of high-performance computing (HPC) applications using a single code implementation. The paper describes and demonstrates the performance of the open-source C++ matrix and array (MATAR) library that uniquely offers: (1) a straightforward syntax for programming productivity, (2) usable data structures for data-oriented programming (DOP) for performance, and (3) a simple interface to the open-source C++ Kokkos library for portability and memory management across CPUs and GPUs. The portability across architectures with a single code implementation is achieved by automatically switching between diverse fine-grained parallelism backends (e.g., CUDA, HIP, OpenMP, pthreads, etc.) at compile time. The MATAR library solves many longstanding challenges associated with easily writing software that can run in parallel on any computer architecture. This work benefits projects seeking to write new C++ codes while also addressing the challenges of quickly making existing Fortran codes performant and portable over modern computer architectures with minimal syntactical changes from Fortran to C++. We demonstrate the feasibility of readily writing new C++ codes and modernizing existing codes with MATAR to be performant, parallel, and portable across diverse computer architectures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Portable Software Environment for Ultrahigh-Resolution ELM Development on GPUs

This paper presents our endeavors in developing the large-scale, ultra-high-resolution E3SM Land Model (uELM), specifically designed for exascale computers furnished with accelerators such as Nvidia GPUs. The uELM is a sophisticated code that substantially relies on High-Performance Computing (HPC) environments, necessitating particular machine and software configurations. To facilitate community-based uELM developments employing GPUs, we have created a portable, standalone software environment preconfigured with uELM input datasets, simulation cases, and source code. This environment, utilizing Docker, encompasses all essential code, libraries, and system software for uELM development on GPUs. It also features a functional unit test framework and an offline model testbed for comprehensive numerical experiments. From a technical perspective, the paper discusses GPU-ready container generations, uELM code management, and input data distribution across computational platforms. Lastly, the paper demonstrates the use of environment for functional unit testing, end-to-end simulation on CPUs and GPUs, and collaborative code development.

E3SM Land Model↗
DOE OSTI2018

A Machine Learning-Genetic Algorithm (ML-GA) Approach for Rapid Optimization Using High-Performance Computing

A Machine Learning-Genetic Algorithm (ML-GA) approach was developed to virtually discover optimum designs using training data generated from multi-dimensional simulations. Machine learning (ML) presents a pathway to transform complex physical processes that occur in a combustion engine into compact informational processes. In the present work, a total of over 2000 sector-mesh computational fluid dynamics (CFD) simulations of a heavy-duty engine were performed. These were run concurrently on a supercomputer to reduce overall turnaround time. The engine being optimized was run on a low-octane (RON70) gasoline fuel under partially premixed compression ignition (PPCI) mode. A total of nine input parameters were varied, and the CFD simulation cases were generated by randomly sampling points from this nine-dimensional input space. These input parameters included fuel injection strategy, injector design, and various in-cylinder flow and thermodynamic conditions at intake valve closure (IVC). The outputs (targets) of interest from these simulations included five metrics related to engine performance and emissions. Over 2000 samples generated from CFD were then used to train an ML model that could predict these five targets based on the nine input features. A robust super learner approach was employed to build the ML model, where results from a collection of different ML algorithms were pooled together. Thereafter, a stochastic global optimization genetic algorithm (GA) was used, with the ML model as the objective function, to optimize the input parameters based on a merit function so as to minimize fuel consumption while satisfying CO and NOx emissions constraints. The optimized configuration from ML-GA was found to be very close to that obtained from a sequentially performed CFD-GA approach, where a CFD simulation served as the objective function. In addition, the overall turnaround time was (at least) 75% lower with the ML-GA approach, as the training data was generated from concurrent CFD simulations and employing the ML model as the objective function significantly accelerated the GA optimization. Finally, this study demonstrates the potential of ML-GA and high-performance computing (HPC) to reduce the number of CFD simulations to be performed for optimization problems without loss in accuracy, thereby providing significant cost savings compared to traditional approaches.

97 MATHEMATICS AND COMPUTING↗