Search NASA⌕ Search

SEARCH · Search NASA

Results for “high performance computing systems”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Collaboration for Advanced Modeling of Particle Accelerators

The pverarching purpose is to accelerate and expand the scope of discoveries from high energy physics (HEP) particle accelerators by enabling the design of accelerators that are significantly more compact and cheaper to build and run. This will be realized through (i) developing high-performance computing (HPC) accelerator and beam modeling capabilities to design the full range of systems required (ii) developing community simulation ecosystems that seamlessly integrate accelerator elements to facilitate the design and control of next-generation accelerators.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Computational Analysis of Different Sparging Systems and their Influence in the Fluid-Dynamic Behavior of Bubble Column Reactors

Bubble column bioreactors are being actively considered for gas fermentation applications, specifically for CO2 utilization, and sugars to fuels conversion. Their main advantages include good mass transfer without any moving parts and low-cost of operation and maintenance. However, the design and scale-up of such reactors is challenging specifically for carbon capture applications where a mixture of gases (e.g. CO2/CO/H2) with variable solubilities is used. The overall performance of scaled-up bioreactors (e.g., mass transfer rate) is largely affected by gas holdup, bubble size distribution (BSD), and multiphase hydrodynamics. We investigate the effect of gas sparger designs on the performance of these large-scale bioreactors using computational fluid dynamics simulations in this work, so as to improve CO2 conversion at scale. The gas distribution systems in bubble column reactors not only determines operational regime, but also affects the evolution of the BSD, which in turn influences interfacial mass transfer and ultimately the efficiency of the gas-liquid exchange process. In addition to the BSD, uniformity in gas sparging affects gas holdup and bubble residence time which constitute important metrics of performance in gas-liquid systems. In this work, we use computational models to simulate high fidelity representations of different sparger designs and their effect on the operation of a bubble column reactor. Four different types of spargers have been selected for the computational study (Fig. 1): ladder, multi-ring, single-ring and toroidal. Their effect on superficial velocity, gas holdup mixing efficiency, and BSD will be evaluated in this work. The model uses a multiphase Eulerian framework similar to [1] and include a composition of mixtures of H2/CO/CO2 gases, common in fermentation applications.

BIOMASS FUELS,MATHEMATICS AND COMPUTING↗
DOE OSTI2024

AI/ML Expo Boosting Job Performance with AI: Innovative Approaches and Success Stories

Our technology leverages artificial intelligence (AI) to enhance the user experience in High Performance Computing (HPC) environments. By analyzing user behavior and providing personalized recommendations, our AI system helps HPC users optimize their workflows and improve productivity. Additionally, we offer an advanced image similarity search feature, which utilizes AI algorithms to identify and retrieve visually similar images, saving users valuable time and effort in their research and analysis.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2023

GOOML (Geothermal Operational Optimization with Machine Learning) [SWR-23-01]

The Geothermal Operational Optimization with Machine Learning (GOOML) is a partnership between NREL and Upflow, NZ, awarded in response to the U.S. Department of Energy's Geothermal Technologies Office's Funding Opportunity Announcement (FOA) to expand the role of advanced analytics and automation in geothermal operations through machine learning. Partnering with industry (Contact Energy Limited ("Contact"), Ngati Tuwharetoa Geothermal Assets Limited ("NTGA"), Ormat Technologies Inc. ("Ormat") and Flow State Solutions Limited ("FSS"), GOOML was created to improve the operational efficiency of geothermal power plant steam fields through the analysis of historical operational data and the application of custom machine learning algorithms. NREL's contributions include machine learning, coding, and data management expertise as well as access to high-performance compute solutions. GOOML can increase geothermal operational efficiency through development of a digital system twin that can be utilized to provide optimal geothermal operating conditions for real-world geothermal fields. GOOML allows users to analyze field production histories in detail, develop models, and train machine learning algorithms to identify opportunities for increased geothermal efficiency, detect potential trouble, and allow predictive scenario modeling. Preliminary experiments have demonstrated a potential to increase total generation by as much as 12% through ML optimization of the utilization of existing steam field resources.

Buster, Grant↗
DOE OSTI2022

Multi-scale and multi-physics analysis, design optimization, and experimental validation of heat exchangers utilizing high performance, non-round tubes

Air-to-refrigerant heat exchangers (HXs) are fundamental components in HVAC&R systems, and considerable research has been dedicated designing continually smaller, lighter, and more efficient HX designs. In recent years, researchers have leveraged advancements in Computational Fluid Dynamics (CFD), Finite Element Analysis (FEA), and optimization algorithms to consider primary tube shape and topology optimization to design highly compact, high performance HXs for a multitude of applications. In this research, we present a computationally efficient, comprehensive, multi-scale, and multi-physics analysis and optimization method for air-to-refrigerant HXs featuring automated CFD and FEA simulations and approximation-assisted optimization. This methodology was utilized to design HXs with shape-optimized, non-round tubes which outperform current state-of-the-art tube-fin HXs without compromising structural integrity. The optimal HXs were shown to deliver similar thermal performance to the baseline HXs while also achieving more than 20% reductions in airside pressure drop and core envelope volume and more than 30% reduction in internal volume. Comprehensive experimental validation of the optimization methodology was conducted through the testing of two prototypes in a standardized wind tunnel facility under multiple operating conditions. For prototype #1 under dry evaporator conditions, the predicted heat load agreed within ± 10% of measured values and the predicted airside pressure drop agreed within ± 30%, while for dehumidifying conditions, the predicted sensible and latent heat loads agreed within ± 10% and ± 20% of the measured values, respectively. For prototype #2, the predicted condenser heat load agreed within ± 3.0% of measured values, and the predicted airside pressure drop agreed within ± 27%. The acceptable agreement between simulation and experimental results for the present application highlights the flexibility of the novel optimization methodology to design next generation HXs with improved performance and reduced volume, weight, and environmental impact.

42 ENGINEERING↗
DOE OSTI2019

Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling

In this paper, we describe a new computer implementation of electron transfer (ET) theory in extended systems treated by periodic density functional theory (DFT), including the calculation of the electronic coupling transition element V AB . In particular, the development opens up the full characterization of electron transfer in the solid state. The approach is valid for any single-determinant wavefunction with localized character representing the electronic structure of the system, from Hartree–Fock (HF) theory, to density functional theory (DFT), hybrid DFT theory, DFT+U theory, and constrained DFT (cDFT) theory. The implementation in CP2K reuses the high-performance functions of the code. The computational cost is equivalent to only one iteration of an HF calculation. We present test calculations for electron transfer in a number of systems, including a 1D-model of ferric oxide, hematite Fe2O 3 , rutile TiO 2 , and finally bismuth vanadate BiVO 4 .

14 SOLAR ENERGY↗
DOE OSTI2016

Many-Core Acceleration of a Discrete Ordinates Transport Mini-App at Extreme Scale, In: ISC High Performance 2016: High Performance Computing

Time-dependent deterministic discrete ordinates transport codes are an important class of application which provide significant challenges for large, many-core systems. One such challenge is the large memory capacity needed by the solve step, which requires us to have a scalable solution in order to have enough node-level memory to store all the data. In our previous work, we demonstrated the first implementation which showed a significant performance benefit for single node solves using GPUs. In this paper we extend our work to large problems and demonstrate the scalability of our solution on two Petascale GPU-based supercomputers: Titan at Oak Ridge and Piz Daint at CSCS. Our results show that our improved node-level parallelism scheme scales just as well across large systems as previous approaches when using the tried and tested KBA domain decomposition technique. We validate our results against an improved performance model which predicts the runtime of the main ‘sweep’ routine when running on different hardware, including CPUs or GPUs.

Computer Science↗
DOE OSTI2023

HQ-Sim: High-performance State Vector Simulation of Quantum Circuits on Heterogeneous HPC Systems

Quantum circuit simulations are applied in more and more circum- stances as the quantum computing community becomes broader. It helps researchers to evaluate quantum algorithms and relieve the burden of limited quantum computing resources. However, most of the state-of-the-art quantum simulators utilize either CPU or GPU to store and calculate the state vector, which results in resource starvation. Moreover, the maximum number of qubits supported by the simulator is bounded by the memory, since the memory utilization increases exponentially with the number of qubits. In this study, we leverage Heterogeneous computing to utilize both CPU and GPU to store and update state vectors. We also integrate lossy data compression to reduce memory requirements. Specifically, we develop a heterogeneous framework that has a dynamic scheduler to fully utilize the computing resources. We apply lossy compression to chunked state vector to make the maximum number of qubits higher than the regular simulators, the compression also benefits the data movement between CPU and GPU.

Zhang, Boyuan↗
DOE OSTI2017

A multi-platform evaluation of the randomized CX low-rank matrix factorization in Spark

We investigate the performance and scalability of the randomized CX low-rank matrix factorization and demonstrate its applicability through the analysis of a 1TB mass spectrometry imaging (MSI) dataset, using Apache Spark on an Amazon EC2 cluster, a Cray XC40 system, and an experimental Cray cluster. We implemented this factorization both as a parallelized C implementation with hand-tuned optimizations and in Scala using the Apache Spark high-level cluster computing framework. We obtained consistent performance across the three platforms: using Spark we were able to process the 1TB size dataset in under 30 minutes with 960 cores on all systems, with the fastest times obtained on the experimental Cray cluster. In comparison, the C implementation was 21X faster on the Amazon EC2 system, due to careful cache optimizations, bandwidth-friendly access of matrices and vector computation using SIMD units. We report these results and their implications on the hardware and software issues arising in supporting data-centric workloads in parallel and distributed environments.

Gittens, Alex↗
DOE OSTI2026

Cooperative Education

Los Alamos National Laboratory (LANL) is a multidisciplinary national laboratory that conducts research and development in national security, engineering, materials science, computational modeling, and advanced manufacturing. The laboratory develops innovative technologies to address complex scientific and engineering challenges. This project focuses on the development and evaluation of high-performance absorbing structures through computational design, simulation, and engineering analysis. Absorbing structures are used in applications where damage mitigation, structural protection, and material efficiency are critical performance requirements. The increasing demand for lightweight, high-strength, and highly efficient structural systems has created a need for improved design methodologies capable of maximizing absorption while minimizing weight and material usage. The project utilizes advanced engineering software, including 3D CAD software and FEA, to generate and optimize structural concepts. Computational simulations are performed to evaluate structural behavior under loading conditions, while mathematical analyses are conducted using Python-based tools as well as established analytical equations from material and structural mechanics. The project benefits LANL by supporting the development of advanced design methodologies and improving the understanding of material and structural performance. During the internship term, a significant portion of the design development, simulation, and data analysis activities will be completed. Success of the project depends on collaboration among engineering mentors and technical staff members. Work will be conducted at Los Alamos National Laboratory using laboratory computing resources and engineering software.

42 ENGINEERING↗
DOE OSTI2016

Global optimization algorithms to compute thermodynamic equilibria in large complex systems with performance considerations

Several global optimization methods are reviewed that attempt to ensure that the integral Gibbs energy of a closed isothermal isobaric system is a global minimum to satisfy the necessary and sufficient conditions for thermodynamic equilibrium. In particular, the integral Gibbs energy function of a multicomponent system containing non-ideal phases may be highly non-linear and non-convex, which makes finding a global minimum a challenge. Consequently, a poor numerical approach may lead one to the false belief of equilibrium. Furthermore, confirming that one reaches a global minimum and that this is achieved with satisfactory computational performance becomes increasingly more challenging in systems containing many chemical elements and a correspondingly large number of species and phases. Several numerical methods that have been used for this specific purpose are reviewed with a benchmark study of three of the more promising methods using five case studies of varying complexity. A modification of the conventional Branch and Bound method is presented that is well suited to a wide array of thermodynamic applications, including complex phases with many constituents and sublattices, and ionic phases that must adhere to charge neutrality constraints. Also, a novel method is presented that efficiently solves the system of linear equations that exploits the unique structure of the Hessian matrix, which reduces the calculation from a O(N 3 ) operation to a O(N) operation. As a result, this combined approach demonstrates efficiency, reliability and capabilities that are favorable for integration of thermodynamic computations into multi-physics codes with inherent performance considerations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

A Hybrid Dynamic/Steady-State Tool With Protection Simulation for Cascading-Outage Analysis of Extreme Events in Power Systems

The bulk electric power grid is subject to vulnerabilities from component outages, which in certain combinations (extreme events) might lead to cascading outages. Some of these outages can be severe enough to trigger brownouts and blackouts. Much is known about mitigating the first few failures near the beginning of a cascade, but there are few established methods and tools for directly analyzing the risks of cascading component outages over a longer time scale. Current power system tools have limited ability to perform detailed and accurate cascading-outage analysis, which could be computationally intensive. The Dynamic Contingency Analysis Tool (DCAT) enables power system planning engineers to more realistically assess the consequences of extreme contingencies and potential cascading events across their systems and interconnections. DCAT has several unique features: (i) detailed hybrid dynamic and steady-state analysis of power systems to mimic real-world cascading outages, (ii) detailed modeling of protection systems embedded in the dynamic simulation, (iii) simulation of corrective action after transients, (iv) simulation of islanding , and (v) high-performance computing capability to simulate a large number of contingencies in a reasonable time. DCAT outputs will help find technically sound solutions to reduce the risk of cascading outages. This paper provides details of DCAT methodology and shows its capabilities with extreme events on real-world cases.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Streaming Analytics for Anomaly Detection in Large-Scale Data

Anomalous behavior poses serious risks to assured performance and reliability of complex, high-consequence systems. For spaceborne assets and their state-of-health (SOH) telemetry, the challenges of high-dimensional data of varying data types are compounded by computational limitations from size, weight, and power (SWaP) constraints as well as data availability. Automated anomaly detection methods tend to perform poorly under these constraints, while current operational approaches can introduce delays in response time due to the manual, retrospective processes for understanding system failures. As a result, presently deployed space systems, and those deployed in the near future, face situations where mission operations might be delayed or only be able to operate under degraded capabilities. Here, we examine a near-term lightweight solution that provides real-time detection capabilities for rare events and assess state-of-the-art anomaly detection techniques against real SOH telemetry from space platforms. This report describes our methodology and research, which could support more automated capabilities for comprehensive space operations as well as for other resource-constrained edge applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Userspace Squash Filesystem for Launching Linux Containers on HPC Systems [Thesis]

The demand for user defined software stacks (UDSS) has been increasing in the high-performance computing (HPC) community. Container technology has become popular due to the flexibility and isolation it provides to HPC users. Container images must be available to all nodes involved for use in HPC and can be distributed to compute nodes in a variety of ways. A common method for container image distribution is to simply copy the container image to memory on each compute node, which can be time consuming at scale, and uses valuable memory on each node. The kernel mounted squash filesystem (squashfs) has proven fast and efficient for this task but requires root-level access. This paper will show a user space mounted squashfs is an efficient and secure solution for container image distribution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Parameter Determination of the Non-Local Granular Fluidity Model for Wood Chips by Comparison to Well-Defined Experimental Flow Systems

Unlike simple liquids and gases, the bulk flow and transport of granular materials remain poorly understood by physicists and pose many problems for engineers in designing and operating bulk-solids handling equipment. Discrete element methods (DEM) are currently considered the state-of-the-art for simulating the flow of granular materials, but DEM is limited in system size to about a few million particles due to high computational costs, even when run on current high-performance computing architectures. Continuum models are needed to simulate the flows of bulk solids in industrial-scale vessels and equipment, e.g., grain silos and coal-ash disposal piles. The focus of this work is the so-called nonlocal granular fluidity (NLGF) model that has been previously shown to reproduce observed nonlocal behaviors that arise when granular phenomena occur on length scales that are near the scale of the system geometry, e.g., the jamming of hopper outlets and the stop-height of piles on inclines [PNAS, 110(17), 6730-6735]. We have implemented the NLGF constitutive model in OpenFOAM CFD software, performed simulations of well-defined flow systems, and compared the results to experimental data. Experimental systems include a ring-shear tester, pile formation, flow on an incline, and discharge of a hopper. The tested material was loblolly pine wood chips that were milled and sieved to a size range of roughly 0.05-0.25 inches in diameter. The NLGF model parameters were tuned to achieve reasonable agreement between simulation and experimental results. Further, we evaluate the mapping between measurable material properties (bulk friction angle, particle-particle friction, compressibility, grain diameter, etc.) with NLGF model parameters, some of which have direct analogs (friction parameters and grain diameter) while others are constructs of the model (nonlocal amplitude and timescale of fluidity evolution).

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

The Novel Hybrid Ab Initio Model of High-Performance Structural Alloys Design for Fossil Energy Power Plants

The current project developed a novel HT-CALPHAD/DFT approach, which can quickly design new high-performance structural alloys for the application of FE power plants. The PI will mainly take charge of high-throughput DFT simulations and computational thermodynamics of the selected multicomponent alloy systems for the FE power plant applications. At the end of the project, a novel hybrid model based on high throughput CALPHAD/DFT simulations and computational thermodynamics will be developed to provide guidance on how to identify multi-component new high-performance structural alloys with much less computational effort needed. It will address the extensive computation time needed for DFT on the new alloys design. In addition, it will also address the well-known headache of DFT, i.e. how to make the accurate prediction of the high-temperature equilibria. The novel hybrid model the PI proposed will not only be applied to the design of high-performance structural alloys in FE power plants but in many different applications, such as nuclear reactors. This hybrid modeling approach includes four sections: 1) HT-CALPHAD modeling of Al-Co-Cr-Ni-Fe system with FCC and BCC phase. In this section, 3561 non-equiatomic compositions were randomly generated in order to investigate the phase stability of single FCC and BCC phases. Meanwhile, we proposed a data screening procedure to screen out the good candidates within these compositions, considering the temperature range, average density, and melting temperature, etc. 2) Investigation of FCC-Cr lattice stability in Fe-Cr system. We systematically assessed the reliability of FCC-Cr lattice stability derived by DFT and CALPHAD approaches. Meanwhile, the Fe-Cr binary system was chosen as a case study to verify the Cr lattice stability obtained by both approaches. 3) High-throughput DFT modeling on elastic properties of Al-Co-Cr-Ni-Fe systems. We predicted and established the FCC quinary elastic constant database of the Al-Co-Cr-Fe-Ni systems at 0K by using special quasi-random structure (SQS) approach. The predictions will start with pure elements of Al-Co-Cr-Fe-Ni system and will be continued with binaries, ternaries, quaternaries, and finally the quinary compositions. 3) Modeling of temperature-dependent elastic properties in Al-Co-Cr-Ni-Fe systems. In this part, we predict the thermal expansion coefficient and elastic stiffness coefficient as a function of temperature by applying quasiharmonic approximation. With this approach, the elastic properties of HEAs at elevate temperature can be estimated.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2016

A Review of Lightweight Thread Approaches for High Performance Computing

High-level, directive-based solutions are becoming the programming models (PMs) of the multi/many-core architectures. Several solutions relying on operating system (OS) threads perfectly work with a moderate number of cores. However, exascale systems will spawn hundreds of thousands of threads in order to exploit their massive parallel architectures and thus conventional OS threads are too heavy for that purpose. Several lightweight thread (LWT) libraries have recently appeared offering lighter mechanisms to tackle massive concurrency. In order to examine the suitability of LWTs in high-level runtimes, we develop a set of microbenchmarks consisting of commonlyfound patterns in current parallel codes. Moreover, we study the semantics offered by some LWT libraries in order to expose the similarities between different LWT application programming interfaces. This study reveals that a reduced set of LWT functions can be sufficient to cover the common parallel code patterns and that those LWT libraries perform better than OS threads-based solutions in cases where task and nested parallelism are becoming more popular with new architectures.

Castello, Adrian↗
DOE OSTI2021

Performance Analysis of PIConGPU: Particle-in-Cell on GPUs using NVIDIA’s NSight Systems and NSight Compute

PIConGPU, Particle In Cell on GPUs, is an open source simulations framework for plasma and laser-plasma physics used to develop advanced particle accelerators for radiation therapy of cancer, high energy physics and photon science. While PIConGPU has been optimized for at least 5 years to run well on NVIDIA GPU-based clusters, there has been limited exploration by the development team of potential scalability bottlenecks using recently updated and new tools including NVIDIA’s NVProf tool and the brand-new NVIDIA NSight Suite (Systems and Compute) tools. PIConGPU is a highly optimized application that runs production jobs at scale on a system Oak Ridge Leadership Facility’s (OLCF) Summit supercomputer (using the full machine at 4600 nodes; at 98% of GPU utilization on all ~28000 NVIDIA Volta GPUs). PIConGPU has been selected as one of the the eight applications for OLCF’s coveted Center for Accelerated Application Readiness (CAAR) program aimed at the facility’s Frontier supercomputer (OLCF’s first exascale system to launch in 2021), to partner with our vendors (primary vendors: AMD and Cray/HPE) ensuring that Frontier will be able to perform large-scale science when it opens to users in 2022. To this effect, performance engineers on the PIConGPU team wanted to dive deep into the application to understand at the finest granularity, which portions of the code could be further optimized to exploit the hardware on Summit at it’s maximum potential and also to elucidate which key kernels should be tracked and optimized for the CAAR effort to port this code to Frontier. Any bottlenecks that are observed via performance profiling on Summit are likely to also impact scalability on the Frontier-dev system and the Frontier Early Access (EA) system. Additionally, the engineers wanted to take a closer look at the newest NVIDIA profiling tools which allows us to identify the most useful features on these tools and will provide an opportunity to compare it to new AMD and Cray’s performance analysis tool releases and provide feedback to our vendor partners on what features are most important and mission critical for CAAR efforts. The primary goal of this report is to focus on the evaluation of PIConGPU’s most time-intensive kernels using NVProf and NSight Suite. Three kernels, Current Deposition (also known as Compute Current), Particle Push (Move and Mark), and Shift Particles are known to be some of the most time-consuming kernels in PIConGPU. The Current xi Deposition kernel and Particle Push kernel both set up the particle attributes for running any physics simulation with PIConGPU, so it is crucial to improve the performance of these two kernels. In this report, we measure single GPU metrics for the three kernels, offer high level takeaways from the conducted analysis, and compare the profiling data from NSight Compute to that of NVProf. This analysis was performed using a grid size of 240 x 272 x 224, and 10 time steps with the Mid-November Figure of Merit (FOM) run setup. The Traveling Wave Electron Acceleration (TWEAC) science case used in this run is a representative science case for PIConGPU. This execution can also be used for baseline analysis on AMD MI50/ MI60 systems. As of the time of writing, the PIConGPU application has limited use for features of NSight Systems, so this report will mainly focus on insights garnered from NSight Compute. For this analysis, we run the “full” metric set available in NSight Compute version 2020.1.2 and use NSight Systems version 2020.3.1 to generate the application timeline.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗