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Results for “exascale computing”

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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

A low-communication, parallel algorithm for solving PDEs based on range decomposition

This work proposes a new, low-communication algorithm for solving PDEs on massively parallel computers. The range decomposition (RD) algorithm exposes coarse-grain parallelism by applying nested iteration and adaptive mesh refinement locally before performing a global communication step. Just a few such steps are observed to be sufficient to obtain accuracy within a small multiple of discretization error. The target applications are petascale and exascale machines, where hierarchical parallelism is required and traditional parallel numerical PDE communication patterns are costly because of message latency. The RD algorithm uses a partition of unity to equally distribute the error, and thus, the work. The computational advantages of this approach are that the decomposed problems can be solved in parallel without any communication until the partitioned solutions are summed. This offers potential advantages in the paradigm of expensive communication but very cheap computation. This paper introduces the method and explains the details of the communication step. Two performance models are developed, showing that the latency cost associated with a traditional parallel implementation of nested iteration is proportional to log(P) 2 , whereas the RD method reduces the communication latency to log(P), while maintaining similar bandwidth costs. Numerical results for two problems, Laplace and advection diffusion, demonstrate the enhanced performance, and a heuristic argument explains why the method converges quickly.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

GronOR: Massively Parallel and GPU-Accelerated Non-Orthogonal Configuration Interaction for Large Molecular Systems

GronOR is a program package for non-orthogonal configuration interaction calculations for an electronic wave function built in terms of anti-symmetrized products of multi-configuration molecular fragment wave functions. The two-electron integrals that have to be processed may be expressed in terms of atomic orbitals or in terms of an orbital basis determined from the molecular orbitals of the fragments. The code has been specifically designed for execution on distributed memory massively parallel and Graphics Processing Unit (GPU)-accelerated computer architectures, using an MPI+OpenACC/OpenMP programming approach. The task-based execution model used in the implementation allows for linear scaling with the number of nodes on the largest pre-exascale architectures available, provides hardware fault resiliency, and enables effective execution on systems with distinct central processing unit-only and GPU-accelerated partitions. The code interfaces with existing multi-configuration electronic structure codes that provide optimized molecular fragment orbitals, configuration interaction coefficients, and the required integrals. Algorithm and implementation details, parallel and accelerated performance benchmarks, and an analysis of the sensitivity of the accuracy of results and computational performance to thresholds used in the calculations are presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Frameworks, Algorithms, and Scalable Technologies for Mathematics (FASTMath) SciDAC Institute

As computational models scale to larger computers, the rate at which they produce data has far outstripped the same computers ability to write that data and further the file systems ability to store that data. Almost all of the SciDAC applications, but especially those related to fusion solve very large scale PDEs whose scientific output his impacted by this problem. To gain access to dynamics in an exascale simulation that are not identifiable a priori and to make that dynamical data available to machine learning requires fundamental research in the area of in situ data data analytics. Here data analytics includes compression, visualization, uncertainty quantification, and machine learning. This in situ data analytics will enable on-the-fly spatial and temporal compression of solution dynamics, expose that space-time compressed field to machine learning algorithms that have been specialized to work with dynamically evolving data (existing machine learning algorithms treat data sets as static), greatly improving the opportunity for machine learning to provide feedback to the compression, all within an ongoing simulation, without the need to write data to files. The same concepts are also being applied to uncertainty quantification and multi-fidelity modeling which have similar needs for spatial and temporal compression of the ongoing exascale simulation to perform either without the typical, unacceptable writing of data to files.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A Refined Understanding of the Ice Cloud Longwave Scattering Effects in Climate Model

Abstract Because longwave (LW) absorption by greenhouse gases and clouds is more significant than the LW scattering effect by clouds, most climate models neglect cloud LW scattering to save computational costs. Ignoring cloud LW scattering directly overestimates outgoing longwave radiation (OLR). This study included ice‐cloud LW scattering treatment in the Exascale Energy Earth System Model (E3SM) version 2 and ran fully‐coupled simulations, prescribed sea surface temperature simulations, and offline radiative transfer calculations to comprehensively assess the impact of ice‐cloud LW scattering on global climate simulation. The instantaneous effect due to ice‐cloud LW scattering reduces the OLR by ∼1 W/m 2 on the global average and 2 W/m 2 on the tropical average. Tropospheric warming and high cloud amount reduction act to partially compensate for such instantaneous OLR reduction caused by the inclusion of LW scattering. When the simulation reaches the equilibrium, the surface warms by 0.66 K on average with respect to the simulation without LW scattering, with the Arctic surface temperature differences more than twice as large as that of the global mean. The impact of including LW scattering on the simulated climate change in response to 4 × CO 2 is also assessed. While including the cloud LW scattering does not significantly modify radiative forcing and total radiative feedback under such a scenario, it results in a 10% more positive cloud feedback.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Modeling Large-Scale Slim Fly Networks Using Parallel Discrete-Event Simulation

As supercomputers approach exascale performance, the increased number of processors translates to an increased demand on the underlying network interconnect. We present that the slim fly network topology, a new low-diameter, low-latency, and low-cost interconnection network, is gaining interest as one possible solution for next-generation supercomputing interconnect systems. In this article, we present a high-fidelity slim fly packet-level model leveraging the Rensselaer Optimistic Simulation System (ROSS) and Co-Design of Exascale Storage (CODES) frameworks. We validate the model with published work before scaling the network size up to an unprecedented 1 million compute nodes and confirming that the slim fly observes peak network throughput at extreme scale. In addition to synthetic workloads, we evaluate large-scale slim fly models with real communication workloads from applications in the Design Forward program with over 110,000 MPI processes. We show strong scaling of the slim fly model on an Intel cluster achieving a peak network packet transfer rate of 2.3 million packets per second and processing over 7 billion discrete events using 128 MPI tasks. Enabled by the strong performance capabilities of the model, we perform a detailed application trace and routing protocol performance study. Lastly, through analysis of metrics such as packet latency, hop count, and congestion, we find that the slim fly network is able to leverage simple minimal routing and achieve the same performance as more complex adaptive routing for tested DOE benchmark applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Dynamic Modeling of Power Conversion Stages for an Exascale Supercomputer

In this paper a power conversion and energy consumption model for an exascale supercomputer is investigated. Power consumption, energy loss and efficiency are derived for the 27.2 MW liquid-cooled, centralized, High Performance Computing (HPC) power system, which is supplied directly from the 480 V three-phase mains. Two energy conversion stages are analyzed, measured and modeled. The model is developed in order to be adapted and implemented in a digital twin platform utilizing a Resource Allocator and Power Simulator (RAPS) module. RAPS enables estimation of potential energy savings in the direct AC power supply architecture via both conventional rectifier load sharing (commonly used in HPC systems), as well as smart rectifier load sharing. Moreover, besides the direct AC supply architecture analysis, the full direct DC supply architecture with with 1 kV DC bus were also studied. Comparison of 10 hour time frame operation of the system, with direct 480 V AC voltage supply with conventional and smart load sharing and medium dc voltage supply were done. For the direct AC supply architecture, with conventional and smart load sharing the predicted power loss was approximately 840 kW and 820 kW, respectively and the predicted total system efficiency was 92.87% and 93.05%, respectively. For the direct DC supply architecture with the 1000 V DC supply bus power loss was approximately 340 kW and the predicted total system efficiency was 97.02%.

Wojda, Rafal↗
DOE OSTI2020

Interface learning of multiphysics and multiscale systems

Complex natural or engineered systems comprise multiple characteristic scales, multiple spatiotemporal domains, and even multiple physical closure laws. To address such challenges, we introduce an interface learning paradigm and put forth a data-driven closure approach based on memory embedding to provide physically correct boundary conditions at the interface. To enable the interface learning for hyperbolic systems by considering the domain of influence and wave structures into account, we put forth the concept of upwind learning toward a physics-informed domain decomposition. The promise of the proposed approach is shown for a set of canonical illustrative problems. Here, we highlight that high-performance computing environments can benefit from this methodology to reduce communication costs among processing units in emerging machine-learning-ready heterogeneous platforms toward exascale era.

42 ENGINEERING↗
DOE OSTI2023

Combining regional mesh refinement with vertically enhanced physics to target marine stratocumulus biases as demonstrated in the Energy Exascale Earth System Model version 1

Abstract. In this paper we develop a novel framework aimed to significantly reduce biases related to marine stratocumulus clouds in general circulation models (GCMs) while circumventing excessive computational cost requirements. Our strategy is to increase the horizontal resolution using a regionally refined mesh (RRM) over our region of interest in addition to using the Framework for Improvement by Vertical Enhancement (FIVE) to increase the vertical resolution only for specific physical processes that are important for stratocumulus. We apply the RRM off the coast of Peru in the southeastern Pacific, a region that climatologically contains the most marine stratocumulus in the subtropics. We find that our new modeling framework is able to replicate the results of our high-resolution benchmark simulation with much fidelity, while reducing the computational cost by several orders of magnitude. In addition, this framework is able to greatly reduce the long-standing biases associated with marine stratocumulus in GCMs when compared to the standard-resolution control simulation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

A Diffusion‐Based Uncertainty Quantification Method to Advance E3SM Land Model Calibration

Abstract Calibrating land surface models and accurately quantifying their uncertainty are crucial for improving the reliability of simulations of complex environmental processes. This, in turn, advances our predictive understanding of ecosystems and supports climate‐resilient decision‐making. Traditional calibration methods, however, face challenges of high computational costs and difficulties in accurately quantifying parameter uncertainties. To address these issues, we develop a diffusion‐based uncertainty quantification (DBUQ) method. Unlike conventional generative diffusion methods, which are computationally expensive and memory‐intensive, DBUQ innovates by formulating a parameterized generative model and approximates this model through supervised learning, which enables quick generation of parameter posterior samples to quantify its uncertainty. DBUQ is effective, efficient, and general‐purpose, making it suitable for site‐specific ecosystem model calibration and broadly applicable for parameter uncertainty quantification across various earth system models. In this study, we applied DBUQ to calibrate the Energy Exascale Earth System Model land model at the Missouri Ozark AmeriFlux forest site. Results indicated that DBUQ produced accurate parameter posterior distributions similar to those from Markov Chain Monte Carlo sampling but with 30 times less computing time. This significant improvement in efficiency suggests that DBUQ can enable rapid, site‐level model calibration at a global scale, enhancing our predictive understanding of climate impacts on terrestrial ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

AI-Powered Knowledge Graphs for Neuromorphic and Energy-Efficient Computing

The surge in scientific literature obscures breakthroughs and hinders the discovery of new research paths. We propose an artificial intelligence (AI) powered framework using large language models (LLMs) and knowledge graphs (KGs) to automate parts of scientific discovery, focusing on energy-efficient AI circuits. Our hybrid approach combines LLMs, structured data, and ontology-based reasoning to construct a comprehensive knowledge graph that integrates insights across computational neuroscience, spiking neuron models, learning rules, architectural motifs, and neuromorphic device technologies. This multi-domain representation enables the generation of hypotheses that connect biological function with implementable, energy-efficient hardware architectures. Using KG embeddings and graph neural networks, the framework generates hypotheses for novel circuits, validates them through optimization on exascale HPC systems, and with tools like SuperNeuro and Fugu, the most promising designs will be prototyped in hardware. This open-source system aims to accelerate discoveries and bridging neuroscience with hardware innovation, drive collaboration, and unlock new opportunities in low-power AI computing.

Gautam, Ashish [ORNL]↗
DOE OSTI2018

Autotuning in High-Performance Computing Applications

Autotuning refers to the automatic generation of a search space of possible implementations of a computation that are evaluated through models and/or empirical measurement to identify the most desirable implementation. Autotuning has the potential to dramatically improve the performance portability of petascale and exascale applications. To date, autotuning has been used primarily in high-performance applications through tunable libraries or previously tuned application code that is integrated directly into the application. This paper draws on the authors' extensive experience applying autotuning to high-performance applications, describing both successes and future challenges. If autotuning is to be widely used in the HPC community, researchers must address the software engineering challenges, manage configuration overheads, and continue to demonstrate significant performance gains and portability across architectures. In particular, tools that configure the application must be integrated into the application build process so that tuning can be reapplied as the application and target architectures evolve.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Scaling To A Million Cores And Beyond: Using Light-Weight Simulation to Understand The Challenges Ahead On The Road To Exascale

As supercomputers scale to 1,000 PFlop/s over the next decade, investigating the performance of parallel applications at scale on future architectures and the performance impact of different architecture choices for high-performance computing (HPC) hardware/software co-design is crucial. This paper summarizes recent efforts in designing and implementing a novel HPC hardware/software co-design toolkit. The presented Extreme-scale Simulator (xSim) permits running an HPC application in a controlled environment with millions of concurrent execution threads while observing its performance in a simulated extreme-scale HPC system using architectural models and virtual timing. This paper demonstrates the capabilities and usefulness of the xSim performance investigation toolkit, such as its scalability to 2^27 simulated Message Passing Interface (MPI) ranks on 960 real processor cores, the capability to evaluate the performance of different MPI collective communication algorithms, and the ability to evaluate the performance of a basic Monte Carlo application with different architectural parameters.

Engelmann, Christian↗
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

Development of Explainable, Knowledge-Guided AI Models to Enhance the E3SM Land Model Development and Uncertainty Quantification

Focal Area(s): (2)Predictive modeling using AI techniques and AI-derived model components; use of AI and other tools to design a prediction system comprising of a hierarchy of models. (3) Insight gleaned from complex data (both observed and simulated) using AI, big data analytics, and other advanced methods, including explainable AI and physics- or knowledge- guided AI. Science Challenge: The Energy Exascale Earth System Model (E3SM) is a fully coupled, state-of-the-science Earth system model that uses code optimized for DOE's advanced computers to address the most critical scientific questions facing our nation and society (Golaz et al., 2019). The E3SM Land model (ELM) is designed to understand how the changes in terrestrial land surfaces will interact with other Earth system components and has been used to understand hydrologic cycles, biogeophysics, and ecosystem dynamics. In spite of great successes, the ELM has several known issues that restrain rapid improvements. For example, the ELM uses equilibrium models to simulate dynamic land-climate interactions and it requires long model spin-up time to identify suitable initial conditions for transient simulations. The ELM lacks built-in uncertainty mechanisms that can improve the robustness of model predictions. The ELM is a holistic, deterministic model system with a rigid design, and in many situations, it is hard to modify the ELM system to incorporate new theory/hypothesis and new data across scales to address emerging science problems (such as predicting the impacts of water cycle extremes). In addition, The ELM is technically optimized for traditional CPU-centric computers and it cannot fully utilize the current and incoming leadership computers for model simulations and uncertainty quantification (UQ). The success of artificial intelligence (AI) has inspired scientists to use AI models to discover intrinsic features from simulation data (Chattopadhyay et al., 2020) and observational data (Reichstein et al., 2019) to gain further process understanding of Earth science problems. However, autonomous AI model training through deep learning usually requires a huge amount of annotated data. To overcome the limitations from the data and computing resources, knowledge-guided AI models are necessary where human-knowledge is ingested in model construction (Banino et al., 2018) and training process (Silver et al., 2016) for efficient learning. Herein, we present a new way that leverages the process understanding from the ELM to guide AI model development for the ELM enhancement and UQ. We hope this study can inspire further Earth and environmental system model developments and transformations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Hybrid (PDE+ML) models in the context of land ice modeling

Focal Area(s): Primary focal areas are: predictive modeling through the use of AI-derived model components; advanced methods including network design/optimization/deep learning. Science Challenge: The atmospheric, ocean and ice dynamics components of the Energy Exascale Earth System Model (E3SM) are governed by Partial Differential Equations (PDEs) and significant efforts have been made during the last decades to develop such computational models. Here we propose to fundamentally improve these PDE-based codes by enhancing them with Machine Learning (ML) sub-models for complex, poorly understood physical processes in the context of ice sheet modeling. We propose to train these models with a novel approach that allows the assimilation of the different sources of data available (direct/indirect observations and possibly simulation data), improving on existing simplified models. We also highlight computational challenges originating from the coexistence of PDE-based and ML-based models.

54 ENVIRONMENTAL SCIENCES↗