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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Data Storage for HEP Experiments in the Era of High-Performance Computing

As particle physics experiments push their limits on both the energy and the intensity frontiers, the amount and complexity of the produced data are also expected to increase accordingly. With such large data volumes, next-generation efforts like the HL-LHC and DUNE will rely even more on both high-throughput (HTC) and high-performance (HPC) computing clusters. Full utilization of HPC resources requires scalable and efficient data-handling and I/O. For the last few decades, ROOT has been used by most HEP experiments to store data. However, other storage technologies like HDF5 may perform better in HPC environments. Initial explorations with HDF5 have begun using ATLAS, CMS and DUNE data; the DUNE experiment has also adopted HDF5 for its data-acquisition system. This paper presents the future outlook of the HEP computing and the role of HPC, and a summary of ongoing and future works to use HDF5 as a possible data storage technology for the HEP experiments to use in HPC environments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

A performance model for the communication in fast multipole methods on high-performance computing platforms

Exascale systems are predicted to have approximately 1 billion cores, assuming gigahertz cores. Limitations on affordable network topologies for distributed memory systems of such massive scale bring new challenges to the currently dominant parallel programing model. Currently, there are many efforts to evaluate the hardware and software bottlenecks of exascale designs. It is therefore of interest to model application performance and to understand what changes need to be made to ensure extrapolated scalability. The fast multipole method (FMM) was originally developed for accelerating N-body problems in astrophysics and molecular dynamics but has recently been extended to a wider range of problems. Its high arithmetic intensity combined with its linear complexity and asynchronous communication patterns make it a promising algorithm for exascale systems. In this paper, we discuss the challenges for FMM on current parallel computers and future exascale architectures, with a focus on internode communication. We focus on the communication part only; the efficiency of the computational kernels are beyond the scope of the present study. We develop a performance model that considers the communication patterns of the FMM and observe a good match between our model and the actual communication time on four high-performance computing (HPC) systems, when latency, bandwidth, network topology, and multicore penalties are all taken into account. To our knowledge, this is the first formal characterization of internode communication in FMM that validates the model against actual measurements of communication time. The ultimate communication model is predictive in an absolute sense; however, on complex systems, this objective is often out of reach or of a difficulty out of proportion to its benefit when there exists a simpler model that is inexpensive and sufficient to guide coding decisions leading to improved scaling. The current model provides such guidance.

Computer Science↗
DOE OSTI2025

Classical Preoptimization Approach for ADAPT-VQE: Maximizing the Potential of High-Performance Computing Resources to Improve Quantum Simulation of Chemical Applications

The ADAPT-VQE algorithm is a promising method for generating a compact ansatz based on derivatives of the underlying cost function, and it yields accurate predictions of electronic energies for molecules. In this work, we report the implementation and performance of ADAPT-VQE with our recently developed sparse wave function circuit solver (SWCS) in terms of accuracy and efficiency for molecular systems with up to 52 spin orbitals. The SWCS can be tuned to balance computational cost and accuracy, which extends the application of ADAPT-VQE for molecular electronic structure calculations to larger basis sets and a larger number of qubits. Using this tunable feature of the SWCS, we propose an alternative optimization procedure for ADAPT-VQE to reduce the computational cost of the optimization. Furthermore, by preoptimizing a quantum simulation with a parametrized ansatz generated with ADAPT-VQE/SWCS, we aim to utilize the power of classical high-performance computing in order to minimize the work required on noisy intermediate-scale quantum hardware, which offers a promising path toward demonstrating quantum advantage for chemical applications.

ADAPT-VQE↗
DOE OSTI2016

The Role of National Research and Education Networks Providing Connectivity and Advanced Network Services to Virtual Communities in Collaborative R&E Projects. CUDI: The Mexican Case Part 1, , In: ISUM 2015: High Performance Computer Applications

This paper describes the role of National Research and Education Networks (NRENs) and their aim to provide a seamless, large scale, high-speed, low-latency network to accelerate scientific and education discovery for national, regional or global collaborative projects that are dependent on the use of modern high performance distributed computing systems (HPDCS) to process mathematical models, produce new knowledge and drive innovation when resolving complex problems. NRENs have become the mainstream of communication and collaboration to integrate the efforts of large geographically distributed teams of Virtual Communities (VC) that - train, teach and learn-, -create, use and share- knowledge, data, information and communications technology resources (e.g. computer and information systems, middleware, tools, instruments, data sets, repositories, applications and services) building e-infrastructures necessary to meet the collaborative projects’ goals. The paper focuses on the current status of the Mexican NREN: CUDI, its future organization and political support, necessary to provide seamless, large scale, high-speed, low latency and secure national backbone and international links providing connectivity, advanced network services and technical support to VCs and their e-infrastructures in collaborative R&E projects within the country, the LAC region and worldwide.

Computer Science↗
DOE OSTI2025

A Unifying Framework to Enable Artificial Intelligence in High-Performance Computing Workflows

Current trends point to a future where large-scale scientific applications are tightly coupled high-performance computing/artificial intelligence (HPC/AI) hybrids. Hence, we urgently need to invest in creating a seamless, scalable framework where HPC and AI/machine learning can efficiently work together and adapt to novel hardware and vendor libraries without starting from scratch every few years. Finally, the current ecosystem and sparsely connected community are not sufficient to tackle these challenges, and we require a breakthrough catalyst for science similar to what PyTorch enabled for AI.

high-performance computing↗
DOE OSTI2021

FY 2021 High Performance Computing Overall Systems Availability

INL HPC capabilities were utilized by individuals at universities, industry, and government laboratories for a wide range of research and engineering activities between October 1, 2020 and September 30, 2021. The HPC systems themselves experienced minimal downtime over the course of the fiscal year. Most downtime was planned to apply critical security patches to system software. The most serious of the unplanned downtime events occurred due to maintenance on the Kohler backup generator in July. Users were kept notified of all events, both planned and unplanned, via 36 total email notifications in FY-21. The INL HPC systems continue to provide high availability for collaboration and innovation in nuclear energy systems research.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

aphBO-2GP-3B: a budgeted asynchronous parallel multi-acquisition functions for constrained Bayesian optimization on high-performing computing architecture

High-fidelity complex engineering simulations are often predictive, but also computationally expensive and often require substantial computational efforts. The mitigation of computational burden is usually enabled through parallelism in high-performance cluster (HPC) architecture. Optimization problems associated with these applications is a challenging problem due to the high computational cost of the high-fidelity simulations. In this paper, an asynchronous parallel constrained Bayesian optimization method is proposed to efficiently solve the computationally expensive simulation-based optimization problems on the HPC platform, with a budgeted computational resource, where the maximum number of simulations is a constant. The advantage of this method are three-fold. Firstly, the efficiency of the Bayesian optimization is improved, where multiple input locations are evaluated parallel in an asynchronous manner to accelerate the optimization convergence with respect to physical runtime. This efficiency feature is further improved so that when each of the inputs is finished, another input is queried without waiting for the whole batch to complete. Second, the proposed method can handle both known and unknown constraints. Third, the proposed method samples several acquisition functions based on their rewards using a modified GP-Hedge scheme. The proposed framework is termed aphBO-2GP-3B, which means asynchronous parallel hedge Bayesian optimization with two Gaussian processes and three batches. The numerical performance of the proposed framework aphBO-2GP-3B is comprehensively benchmarked using 16 numerical examples, compared against other 6 parallel Bayesian optimization variants and 1 parallel Monte Carlo as a baseline, and demonstrated using two real-world high-fidelity expensive industrial applications. The first engineering application is based on finite element analysis (FEA) and the second one is based on computational fluid dynamics (CFD) simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Resilience and fault tolerance in high-performance computing for numerical weather and climate prediction

Progress in numerical weather and climate prediction accuracy greatly depends on the growth of the available computing power. As the number of cores in top computing facilities pushes into the millions, increased average frequency of hardware and software failures forces users to review their algorithms and systems in order to protect simulations from breakdown. This report surveys hardware, application-level and algorithm-level resilience approaches of particular relevance to time-critical numerical weather and climate prediction systems. A selection of applicable existing strategies is analysed, featuring interpolation-restart and compressed checkpointing for the numerical schemes, in-memory checkpointing, user-level failure mitigation and backup-based methods for the systems. Numerical examples showcase the performance of the techniques in addressing faults, with particular emphasis on iterative solvers for linear systems, a staple of atmospheric fluid flow solvers. The potential impact of these strategies is discussed in relation to current development of numerical weather prediction algorithms and systems towards the exascale. Trade-offs between performance, efficiency and effectiveness of resiliency strategies are analysed and some recommendations outlined for future developments.

54 ENVIRONMENTAL SCIENCES↗