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At least 613 records · Page 34

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DOE OSTI2024

Intelligent Partitioning based Fully Parallel AC Security-Constrained Optimal Power Flow

Today’s power grid is becoming more diverse and integrated with high-level distributed energy resources and smart control technologies that is creating a new set of grid management challenges in terms of large-scale, nonlinear, and non-convex problem modeling, complex and time-consuming computation, as well as difficult uncertainty handling. This project focused on solving a challenging multi-period security-constrained generation scheduling problem, which is of great importance for maximizing the social welfare of real-time dispatch, day-ahead market, as well as weekly planning of power systems. Our developed software explored parallel optimization algorithms for complex and realistic power system models, and develop fast, efficient, and robust grid optimization solutions on the high-performance computing platform that will enable increased grid economics, flexibility, resilience, as well as energy security in the United States.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1995

A Parallel Prefix Algorithm for Almost Toeplitz Tridiagonal Systems

A compact scheme is a discretization scheme that is advantageous in obtaining highly accurate solutions. However, the resulting systems from compact schemes are tridiagonal systems that are difficult to solve efficiently on parallel computers. Considering the almost symmetric Toeplitz structure, a parallel algorithm, simple parallel prefix (SPP), is proposed. The SPP algorithm requires less memory than the conventional LU decomposition and is efficient on parallel machines. It consists of a prefix communication pattern and AXPY operations. Both the computation and the communication can be truncated without degrading the accuracy when the system is diagonally dominant. A formal accuracy study has been conducted to provide a simple truncation formula. Experimental results have been measured on a MasPar MP-1 SIMD machine and on a Cray 2 vector machine. Experimental results show that the simple parallel prefix algorithm is a good algorithm for symmetric, almost symmetric Toeplitz tridiagonal systems and for the compact scheme on high-performance computers.

Sun, Xian-He↗

NASA NTRSDate not supplied

Biological Research and Space Health Enabled by Machine Learning to Support Deep Space Missions

A key science goal of the NASA “Moon to Mars” campaign is to understand how biology responds to the Lunar, Martian, and deep space environments in order to advance fundamental knowledge and support human space missions. Through artificial intelligence (AI) and machine learning (ML), a paradigm shift has begun in space biosciences and engineered astronaut health systems, to enable Earth-independence and mission operations autonomy. We describe current AI/ML methods to support 1) fundamental biology, 2) in situ analytics, 3) high performance computing, 4) automated science, 5) self-driving labs, 6) remote data management, 7) integrated mission biomonitoring, and 8) a Precision Space Health system. AI/ML approaches that can be integrated to support these domains include active learning, explainable AI, adaptive learning, causal inference, knowledge graphs, federated learning, transfer learning, and large language models. Finally, we present results from several current ML projects that are underway in the space biology field to address key challenges of small sample n, high feature count, heterogeneity, and sparse data. These include 1) connecting omics to phenotypic data using an ensemble model to infer causality of rodent liver health disruption, 2) usage of explainable ML to interrogate muscular underpinnings of muscle atrophy, 3) ML models analyzing and determining directed acyclic graphs of human health risk leveraging rodent bone datasets, 4) usage of large pre-trained models connecting biomedical knowledgebases with small spaceflight datasets to understand gene-to-gene interactions, and 5) a suite of benchmarked open science datasets enabling programmers to identify best algorithms to answer space biology questions.

space biology↗

DOE OSTI2025

Investigation into Scalable and Detection-Enhanced Satellite Conjunction Assessment

Imaging opportunities (viewable conjunctions) of Resident Space Objects (RSOs) by satellites are not continuously discovered. We propose to continuously produce and report viewable conjunctions among objects in orbit. Viewable conjunctions are events in space and time when a satellite may favorably view a Resident Space Object (RSO). Favorability is defined by a set of constraints, e.g., solar illumination, distance between observer and target, orbital location for viewable event. Computing viewable conjunctions requires calculation of orbital propagation while considering constraints based on the state vectors of position, velocity, with covariance for both satellite and RSO. We propose two parallel lanes of effort: acceleration and research. The objective of acceleration is to avoid missed opportunities and reduce latency for satellite maneuver requests through continuous prediction and reporting of viewable conjunctions. The effort will begin by deploying currently available software on dedicated systems and continue with optimizing the code for high performance computing hardware. The research lane aims to expand RSO inspection and modeling capabilities. Among our current research ideas are spectral characterization of RSO materials and planning multiple observations to recover RSO 3D form. Computing resources at Oak Ridge National Laboratory (ORNL) are available for the acceleration work. Laika, Maxar conjunction prediction dashboard software, and Bluesim, Maxar orbital propagation software, are expected to be the first software in the acceleration lane. Laike and Bluesim are to be provided by the sponsor, and output will be made accessible through its dashboard. Deliverables will follow a gated schedule to the sponsor. ORNL will provide progressively more robust viewable conjunction assessments from both modelled and actual ephemerides.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1998

The SGI/Cray T3E: Experiences and Insights

The NASA Goddard Space Flight Center is home to the fifth most powerful supercomputer in the world, a 1024 processor SGI/Cray T3E-600. The original 512 processor system was placed at Goddard in March, 1997 as part of a cooperative agreement between the High Performance Computing and Communications Program's Earth and Space Sciences Project (ESS) and SGI/Cray Research. The goal of this system is to facilitate achievement of the Project milestones of 10, 50 and 100 GFLOPS sustained performance on selected Earth and space science application codes. The additional 512 processors were purchased in March, 1998 by the NASA Earth Science Enterprise for the NASA Seasonal to Interannual Prediction Project (NSIPP). These two "halves" still operate as a single system, and must satisfy the unique requirements of both aforementioned groups, as well as guest researchers from the Earth, space, microgravity, manned space flight and aeronautics communities. Few large scalable parallel systems are configured for capability computing, so models are hard to find. This unique environment has created a challenging system administration task, and has yielded some insights into the supercomputing needs of the various NASA Enterprises, as well as insights into the strengths and weaknesses of the T3E architecture and software. The T3E is a distributed memory system in which the processing elements (PE's) are connected by a low latency, high bandwidth bidirectional 3-D torus. Due to the focus on high speed communication between PE's, the T3E requires PE's to be allocated contiguously per job. Further, jobs will only execute on the user specified number of PE's and PE timesharing is possible but impractical. With a highly varied job mix in both size and runtime of jobs, the resulting scenario is PE fragmentation and an inability to achieve near 100% utilization. SGI/Cray has provided several scheduling and configuration tools to minimize the impact of fragmentation. These tools include PScheD (the political scheduler), GRM (the global resource manager) and NQE (the Network Queuing Environment). Features and impact of these tools will be discussed, as will resulting performance and utilization data. As a distributed memory system, the T3E is designed to be programmed through explicit message passing. Consequently, certain assumptions related to code design are made by the operating system (UNICOS/mk) and its scheduling tools. With the exception of HPF, which does run on the T3E, however poorly, alternative programming styles have the potential to impact the T3E in unexpected and undesirable ways. Several examples will be presented (preceeded with the disclaimer, "Don't try this at home! Violators will be prosecuted!")

Bernard, Lisa Hamet↗

DOE OSTI2024

DIRAC current, upcoming and planned capabilities and technologies

DIRAC is the interware for building and operating large scale distributed computing systems. It is adopted by multiple collaborations from various scientific domains for implementing their computing models. DIRAC provides a framework and a rich set of ready-to-use services for Workload, Data and Production Management tasks of small, medium and large scientific communities having different computing requirements. The base functionality can be easily extended by custom components supporting community specific workflows. DIRAC is at the same time an aging project, and a new DiracX project is taking shape for replacing DIRAC in the long term. This contribution will highlight DIRAC’s current, upcoming and planned capabilities and technologies, and how the transition to DiracX will take place. Examples include, but are not limited to, adoption of security tokens and interactions with Identity Provider services, integration of Clouds and High Performance Computers, interface with Rucio, improved monitoring and deployment procedures.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

CommBench: Micro-Benchmarking Hierarchical Networks with Multi-GPU, Multi-NIC Nodes

Modern high-performance computing systems have multiple GPUs and network interface cards (NICs) per node. The resulting network architectures have multilevel hierarchies of subnetworks with different interconnect and software technologies. These systems offer multiple vendor-provided communication capabilities and library implementations (IPC, MPI, NCCL, RCCL, OneCCL) with APIs providing varying levels of performance across the different levels. Understanding this performance is currently difficult because of the wide range of architectures and programming models (CUDA, HIP, OneAPI). We present CommBench, a library with cross-system portability and a high-level API that enables developers to easily build microbenchmarks relevant to their use cases and gain insight into the performance (bandwidth & latency) of multiple implementation libraries on different networks. We demonstrate CommBench with three sets of microbenchmarks that profile the performance of six systems. Our experimental results reveal the effect of multiple NICs on optimizing the bandwidth across nodes and also present the performance characteristics of four available communication libraries within and across nodes of NVIDIA, AMD, and Intel GPU networks.

Hidayetoglu, Mert↗

DOE OSTI2025

High-Resolution Model Intercomparison Project phase 2 (HighResMIP2) towards CMIP7

Abstract. Robust projections and predictions of climate variability and change, particularly at regional scales, rely on the driving processes being represented with fidelity in model simulations. Consequently, the role of enhanced horizontal resolution in improved process representation in all components of the climate system continues to be of great interest. Recent simulations suggest the possibility of significant changes in both large-scale aspects of the ocean and atmospheric circulations and in the regional responses to climate change, as well as improvements in representations of small-scale processes and extremes, when resolution is enhanced. The first phase of the High-Resolution Model Intercomparison Project (HighResMIP1) was successful at producing a baseline multi-model assessment of global simulations with model grid spacings of 25–50 km in the atmosphere and 10–25 km in the ocean, a significant increase when compared to models with standard resolutions on the order of 1° that are typically used as part of the Coupled Model Intercomparison Project (CMIP) experiments. In addition to over 250 peer-reviewed manuscripts using the published HighResMIP1 datasets, the results were widely cited in the Intergovernmental Panel on Climate Change report and were the basis of a variety of derived datasets, including tracked cyclones (both tropical and extratropical), river discharge, storm surge, and impact studies. There were also suggestions from the few ocean eddy-rich coupled simulations that aspects of climate variability and change might be significantly influenced by improved process representation in such models. The compromises that HighResMIP1 made should now be revisited, given the recent major advances in modelling and computing resources. Aspects that will be reconsidered include experimental design and simulation length, complexity, and resolution. In addition, larger ensemble sizes and a wider range of future scenarios would enhance the applicability of HighResMIP. Therefore, we propose the High-Resolution Model Intercomparison Project phase 2 (HighResMIP2) to improve and extend the previous work, to address new science questions, and to further advance our understanding of the role of horizontal resolution (and hence process representation) in state-of-the-art climate simulations. With further increases in high-performance computing resources and modelling advances, along with the ability to take full advantage of these computational resources, an enhanced investigation of the drivers and consequences of variability and change in both large- and synoptic-scale weather and climate is now possible. With the arrival of global cloud-resolving models (currently run for relatively short timescales), there is also an opportunity to improve links between such models and more traditional CMIP models, with HighResMIP providing a bridge to link understanding between these domains. HighResMIP also aims to link to other CMIP projects and international efforts such as the World Climate Research Program lighthouse activities and various digital twin initiatives. It also has the potential to be used as training and validation data for the fast-evolving machine learning climate models.

54 ENVIRONMENTAL SCIENCES↗

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↗

NASA NTRS2001

Adaptive Instrument Module: Space Instrument Controller "Brain" through Programmable Logic Devices

The Adaptive Instrument Module (AIM) will be the first true demonstration of reconfigurable computing with field-programmable gate arrays (FPGAs) in space, enabling the 'brain' of the system to evolve or adapt to changing requirements. In partnership with NASA Goddard Space Flight Center and the Australian Cooperative Research Centre for Satellite Systems (CRC-SS), APL has built the flight version to be flown on the Australian university-class satellite FEDSAT. The AIM provides satellites the flexibility to adapt to changing mission requirements by reconfiguring standardized processing hardware rather than incurring the large costs associated with new builds. This ability to reconfigure the processing in response to changing mission needs leads to true evolveable computing, wherein the instrument 'brain' can learn from new science data in order to perform state-of-the-art data processing. The development of the AIM is significant in its enormous potential to reduce total life-cycle costs for future space exploration missions. The advent of RAM-based FPGAs whose configuration can be changed at any time has enabled the development of the AIM for processing tasks that could not be performed in software. The use of the AIM enables reconfiguration of the FPGA circuitry while the spacecraft is in flight, with many accompanying advantages. The AIM demonstrates the practicalities of using reconfigurable computing hardware devices by conducting a series of designed experiments. These include the demonstration of implementing data compression, data filtering, and communication message processing and inter-experiment data computation. The second generation is the Adaptive Processing Template (ADAPT) which is further described in this paper. The next step forward is to make the hardware itself adaptable and the ADAPT pursues this challenge by developing a reconfigurable module that will be capable of functioning efficiently in various applications. ADAPT will take advantage of radiation tolerant RAM-based field programmable gate array (FPGA) technology to develop a reconfigurable processor that combines the flexibility of a general purpose processor running software with the performance of application specific processing hardware for a variety of high performance computing applications.

Darrin, Ann Garrison↗

NASA NTRSDate not supplied

A Study of Parallel Scalability and Dynamic Workload Balancing in GlennICE

The Glenn Icing Computational Environment (GlennICE) is a computational tool designed to calculate ice growth on complex three-dimensional geometries. It utilizes user-supplied computational fluid dynamics solutions for the geometry of interest. Key developments include advancements in convergence of collection efficiency, trajectory optimization, and refinement methodology. These improvements have significantly enhanced GlennICE’s efficiency for practical engineering applications. A recent study focused on benchmarking GlennICE’s scalability in a parallel environment using static scheduling. Findings indicated a potential twofold increase in efficiency through workload balance enhancements. This paper presents an analysis of the solver’s new workload balancing improvements, incorporating shared memory and dynamic scheduling routines. Results demonstrate a highly efficient and consistent algorithm across high-performance computing clusters.

Computational Icing↗

NASA NTRSDate not supplied

A Study of Parallel Scalability and Dynamic Workload Balancing in GlennICE

Computational Icing↗

NASA NTRS2003

Adaptation of Mesoscale Weather Models to Local Forecasting

Methodologies have been developed for (1) configuring mesoscale numerical weather-prediction models for execution on high-performance computer workstations to make short-range weather forecasts for the vicinity of the Kennedy Space Center (KSC) and the Cape Canaveral Air Force Station (CCAFS) and (2) evaluating the performances of the models as configured. These methodologies have been implemented as part of a continuing effort to improve weather forecasting in support of operations of the U.S. space program. The models, methodologies, and results of the evaluations also have potential value for commercial users who could benefit from tailoring their operations and/or marketing strategies based on accurate predictions of local weather. More specifically, the purpose of developing the methodologies for configuring the models to run on computers at KSC and CCAFS is to provide accurate forecasts of winds, temperature, and such specific thunderstorm-related phenomena as lightning and precipitation. The purpose of developing the evaluation methodologies is to maximize the utility of the models by providing users with assessments of the capabilities and limitations of the models. The models used in this effort thus far include the Mesoscale Atmospheric Simulation System (MASS), the Regional Atmospheric Modeling System (RAMS), and the National Centers for Environmental Prediction Eta Model ( Eta for short). The configuration of the MASS and RAMS is designed to run the models at very high spatial resolution and incorporate local data to resolve fine-scale weather features. Model preprocessors were modified to incorporate surface, ship, buoy, and rawinsonde data as well as data from local wind towers, wind profilers, and conventional or Doppler radars. The overall evaluation of the MASS, Eta, and RAMS was designed to assess the utility of these mesoscale models for satisfying the weather-forecasting needs of the U.S. space program. The evaluation methodology includes objective and subjective verification methodologies. Objective (e.g., statistical) verification of point forecasts is a stringent measure of model performance, but when used alone, it is not usually sufficient for quantifying the value of the overall contribution of the model to the weather-forecasting process. This is especially true for mesoscale models with enhanced spatial and temporal resolution that may be capable of predicting meteorologically consistent, though not necessarily accurate, fine-scale weather phenomena. Therefore, subjective (phenomenological) evaluation, focusing on selected case studies and specific weather features, such as sea breezes and precipitation, has been performed to help quantify the added value that cannot be inferred solely from objective evaluation.

Manobianco, John T.↗

NASA NTRS2019

A Mixed Integer Efficient Global Optimization Algorithm with Multiple Infill Strategy - Applied to a Wing Topology Optimization Problem

With the advancement in high performance computing and numerical optimization techniques,engineering design optimization problems are becoming more complex, larger scale,higher fidelity, and computationally more demanding, requiring longer run times than ever before. There exists methodologies and techniques that can address some of these challenges but very few can address all, and most are limited in the extent that these concerns can be addressed. With the goal of addressing such challenging engineering problems, we developed anew optimization framework, named AMIEGO, that combines concepts from surrogate-based optimization approaches, gradient-based numerical methods, Partial Least Squares, evolutionary algorithms, and Branch-and-Bound, providing newer capabilities that were not previouslyperceived. However, the original version of this framework, in the process of adaptive samplingto explore and exploit the design space, finds only a single sample point per iteration. The efforthere builds upon this previously developed optimization framework to include multiple infillsampling capability that combines the concept of generalized expected improvement function,unsupervised learning, and multi-objective evolutionary technique. To demonstrate, AMIEGOwith the multiple infill capability (called AMIEGO-MIMOS) solves a series of increasingly difficultengineering design optimization problems. The results reveal the performance of the newapproach is problem dependent. When applied to a ten-bar truss problem, the newly proposedmultiple infill strategy consistently leads to a better design solutions when compared to theexisting CPTV method (implemented with the context of the AMIEGO framework). On theother hand, when applied to a mixed-integer high fidelity wing topology optimization problem- MIMOS, despite showing a steeper convergence at the start, eventually leads to an inferiorsolution as compared to CPTV approach. These results also reveal that a small number ofstarting points, in general, are sufficient to lead to a good overall solution.

Mixed-integer optimization↗

DOE OSTI2025

Adaptive Computing (AC) [SWR-24-106]

The Adaptive Computing (AC) software stack supports goal-based computing, for which a simulation workload is created on the fly adapting to the results of calculations. Application-specific code defines an objective, which may be to solve an optimization problem or to train a surrogate model with minimal uncertainty. Then, the AC driver decides where in the design parameter space to run simulations to best achieve that objective. This process is iterative and online; as new data is returned from simulations, the AC driver chooses new simulations to run. The AC driver can strategically run simulations on distributed hardware resources (including high performance computing machines, cloud resources, and edge devices) to maximize throughput and obey resource constraints.

Griffin, Kevin [National Renewable Energy Laborato↗

DOE OSTI2026

Adaptive Computing (AC) (Open Source) [SWR-24-106]

The Adaptive Computing (AC) software stack supports goal-based computing, for which a simulation workload is created on the fly, adapting to the results of calculations. Application-specific code defines an objective, which may be to solve an optimization problem or to train a surrogate model with minimal uncertainty. Then, the AC driver decides where in the design parameter space to run simulations to best achieve that objective. This process is iterative and online; as new data is returned from simulations, the AC driver chooses new simulations to run. The AC driver can strategically run simulations on distributed hardware resources (including high performance computing machines, cloud resources, and edge devices) to maximize throughput and obey resource constraints.

Griffin, Kevin [National Laboratory of the Rockies↗

NASA NTRSDate not supplied

Cathode Modeling of Solid-State Batteries

The search for safe, reliable, and compact high-capacity energy storage devices has led to increased interest in all-solid-state battery research. The use of solid electrolytes provides enhanced safety and durability due to their reduced flammability and increased mechanical strength compared to organic liquid electrolytes. Still, the use of solid electrolytes remains challenging. Computational modeling plays a substantial role in addressing these challenges. A particle dynamics electromechanical model for simulating electrochemical processes in a solid-state battery cathode will be presented. The model presents cathode microstructure at the particle level as a mixture of ionically conductive solid electrolyte particles, electrically conductive carbon additives, and cathodic reactant particles. After densification, the particle connectivity is analyzed to reconstruct the complex electric network connecting reactant particles with an anodic and cathodic current collectors through the electrolyte and carbon particles. The Kirchhoff’s matrix equation describing this electric network, is solved to obtain values of various critical parameters, such as the overall conductivity of the cathode for lithium ions and electrons, cathodic reactant material utilization, and the distribution of the electric current and voltages within the cathode. In addition, by representing the reactant particles as electrolyte or galvanic microcells governed by the Butler-Volmer electrochemical equation, the overall performance of battery cells during charge or discharge processes, respectively, can be predicted for a given cathodic powder composition. The presented model, executed on a high-performance computing architecture, essentially provides a valuable guidance in designing and developing future solid-state batteries.

solid-state battery↗

DOE OSTI2025

RANGE: A robust adaptive nature-inspired global explorer of potential energy surfaces

With the growing demand for realistic representations of chemical structures and the advent of exascale computing, the intelligent sampling of potential energy surfaces and efficient identification of global minima have become more essential but also more feasible. Building on prior studies demonstrating the efficiency of the Artificial Bee Colony (ABC) swarm intelligence algorithm, we report a hybrid metaheuristic framework that integrates the adaptive exploration capabilities of ABC coupled with the exploitation strengths of genetic algorithms (GA) in a scalable, Python-based implementation. The resulting tool, RANGE (Robust Adaptive Nature-inspired Global Explorer), provides seamless interfaces to multiple potential energy evaluators, either directly or via widely used Python libraries, and is designed for high-performance computing environments. We describe the implementation details of RANGE and evaluate its performance, relative to ABC- or GA-alone based algorithms, on a variety of chemical systems, including molecular clusters and heterogeneous surfaces. In conclusion, our results demonstrate RANGE’s efficiency, robustness, and broad applicability in addressing challenging global optimization problems in computational chemistry and materials science.

Algorithms and data structure↗