Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Scale down”

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 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Inverse Volume Scaling of Finite-Size Error in Periodic Coupled Cluster Theory

Coupled cluster theory is one of the most popular post-Hartree-Fock methods for molecular quantum chemistry. The finite-size error of the correlation energy in periodic coupled cluster calculations for three-dimensional insulating systems has been observed to satisfy the inverse volume scaling, even in the absence of any correction schemes. This is surprising, as simpler theories that utilize only a subset of the coupled cluster diagrams exhibit much slower decay of the finite-size error, which scales inversely with the length of the system. In this study, we review the current understanding of finite-size error in quantum chemistry methods for periodic systems. We introduce new tools that elucidate the mechanisms behind this phenomenon in the context of coupled cluster doubles calculations. This reconciles some seemingly paradoxical statements related to finite-size scaling. Our findings also show that singularity subtraction can be a powerful method to effectively reduce finite-size errors in practical quantum chemistry calculations for periodic systems. Published by the American Physical Society 2024

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Scale setting of SU⁡(𝑁) Yang–Mills theory, topology and large-𝑁 volume independence

We set the scale of SU⁡(𝑁) Yang-Mills theories for 𝑁 =3, 5, 8 and in the large-𝑁 limit via gradient flow, as a first step towards the computation of the large-𝑁 Λ-parameter using step scaling. We adopt twisted boundary conditions to achieve large-𝑁 volume reduction and the Parallel Tempering on Boundary Conditions algorithm to tame topological freezing. This setup allows accurate determinations of the gradient-flow scales down to lattice spacings as fine as ∼0.025 fm for all the explored values of 𝑁, a regime that has never been reached with ergodic algorithms. Moreover, we are able to precisely estimate the finite-size systematics related to topological freezing, and to show the suppression of finite-volume effects expected by virtue of large-𝑁 twisted volume reduction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Novel Probes Project: Tests of gravity on astrophysical scales

The Novel Probes Project, an initiative to advance the field of astrophysical tests of the dark sector by creating a forum that connects observers and theorists, is introduced. This review focuses on tests of gravity and is intended to be of use primarily to observers, as well as theorists with an interest in the development of experimental tests. It is twinned with a separate upcoming review on dark matter self-interactions. The review focuses on astrophysical tests of gravity in the weak-field regime, ranging from stars to quasilinear cosmological scales. This regime is complementary to both strong-field tests of gravity and background and linear probes in cosmology. In particular, the nonlinear screening mechanisms that are an integral part of viable modified-gravity models lead to characteristic signatures, specifically on astrophysical scales. The potential of these probes is not limited by cosmic variance but comes with the challenge of building robust theoretical models of the nonlinear dynamics of stars, galaxies, and large-scale structure. The groundwork is laid for a thorough exploration of the weak-field, nonlinear regime, with an eye to using the current and next generation of observations for tests of gravity. The scene is set by showing how gravitational theories beyond general relativity are expected to behave, focusing primarily on screening mechanisms. Analytic and numerical techniques for exploring the relevant astrophysical regime are described, as are the pertinent observational signals. With these in hand a range of astrophysical tests of gravity are presented, and prospects for future measurements and theoretical developments are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Atacama Cosmology Telescope: B-mode delensing with DR6 data and external tracers of large-scale structure

Large-scale -mode polarization of the cosmic microwave background (CMB) is a prime target for current and future experiments in search of primordial gravitational waves. With increasingly sensitive instruments being deployed, secondary -modes induced by the weak gravitational lensing of CMB photons are becoming an important limitation and need to be removed, a process known as delensing. In this work, we combine internally reconstructed CMB lensing maps from the Atacama Cosmology Telescope (ACT) data release 6 (DR6) with galaxy samples from unWISE and a map of the cosmic infrared background (CIB) fluctuations from Planck to produce a well-correlated tracer of the CMB lensing field. Our coadded tracer, shown to be 55%–85% correlated with the true lensing convergence at multipoles , is then convolved with ACT DR6 -mode polarization to yield a template of the lensing -modes. We assess its performance on a wide range of scales by using it to delens ACT DR6 and Planck -modes over 23% of the sky, removing around 39% of the lensing power at and 47% at , respectively. Our template achieves the highest delensing efficiency to date and will be useful for the analysis of early polarization maps from the Simons Observatory. We finally outline prospects for further improvements by including additional large-scale structure tracers from upcoming cosmological surveys.

Hertig, Emilie↗
DOE OSTI2025

Scaling Ultrahigh-Resolution E3SM Land Model for Leadership-Class Supercomputers

This paper presents advancements in scaling the ultrahigh-resolution E3SM Land Model (uELM) for deployment on leadership-class supercomputers, addressing the increased demand for km-scale Earth system modeling. By focusing on km-scale ELM simulations, we enhance predictive capabilities for climate interactions, facilitating improved responses to climate change impacts on energy systems, agriculture, and water resources. Our approach leverages innovative software architecture optimizations, sophisticated data handling techniques, and advanced parallel processing, achieving strong scalability on two leadership supercomputers (2400 nodes (105,600 cores) on Summit, and 1200 nodes (76,800 cores) on Frontier). Results from extensive scalability assessments on the Summit and Frontier also demonstrate outstanding I/O performance (close to 400 GB/s write throughput) and the model's ability to efficiently handle increasing computational demands. This study not only establishes uELM's capability for high-resolution simulations over vast geographical domains, but also sets a foundation for future Earth system modeling breakthroughs.

Wang, Dali [ORNL] (ORCID:0000000168065108)↗
DOE OSTI2021

Communication-Avoiding and Memory-Constrained Sparse Matrix-Matrix Multiplication at Extreme Scale

Sparse matrix-matrix multiplication (SpGEMM) is a widely used kernel in various graph, scientific computing and machine learning algorithms. In this paper, we consider SpGEMMs performed on hundreds of thousands of processors generating trillions of nonzeros in the output matrix. Distributed SpGEMM at this extreme scale faces two key challenges: (1) high communication cost and (2) inadequate memory to generate the output. Furthermore, we address these challenges with an integrated communication-avoiding and memory-constrained SpGEMM algorithm that scales to 262,144 cores (more than 1 million hardware threads) and can multiply sparse matrices of any size as long as inputs and a fraction of output fit in the aggregated memory. As we go from 16,384 cores to 262,144 cores on a Cray XC40 supercomputer, the new SpGEMM algorithm runs 10x faster when multiplying large-scale protein-similarity matrices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Pixel-Resolved Long-Context Learning for Turbulence at Exascale: Resolving Small-scale Eddies Toward the Viscous Limit

Turbulence plays a crucial role in multiphysics applications, including aerodynamics, fusion, and combustion. Accurately capturing turbulence's multiscale characteristics is essential for reliable predictions of multiphysics interactions, but remains a grand challenge even for exascale supercomputers and advanced deep learning models. The extreme-resolution data required to represent turbulence, ranging from billions to trillions of grid points, pose prohibitive computational costs for models based on architectures like vision transformers. To address this challenge, we introduce a multiscale hierarchical Turbulence Transformer that reduces sequence length from billions to a few millions and a novel RingX sequence parallelism approach that enables scalable long-context learning. We perform scaling and science runs on the Frontier supercomputer. Our approach demonstrates excellent performance up to 1.1 EFLOPS on 32,768 AMD GPUs, with a scaling efficiency of 94\%. To our knowledge, this is the first AI model for turbulence that can capture small-scale eddies down to the dissipative range in three-dimensional turbulence at high Reynolds numbers.

Yin, Junqi [ORNL] (ORCID:0000000338435520)↗
DOE OSTI2020

Neural Network Molecular Dynamics at Scale

Neural network molecular dynamics (NNMD) simulations could revolutionize atomistic modeling of materials with quantum-mechanical accuracy at a fraction of computational cost. However, popular NNMD frameworks are generally implemented for a single computing node, and conventional energy-based NN models still suffer from large time-to-solution (T2S), prohibiting the application of NNMD to challenging materials simulations encompassing large spatiotemporal scales. Consequently, no leadership-scale NNMD simulation has thus far been reported. Here, we present a scalable parallel NNMD software (RXMD-NN) based on our scalable reactive molecular dynamics simulation engine named RXMD. RXMD-NN has achieved high scalability up to 786,432 IBM BlueGene/Q cores involving 1.7 billion atoms. Furthermore, we have achieved 4.6-fold reduction of T2S by using a novel network that directly predicts atomic forces from feature vectors. Reduced T2S has for the first time allowed the study of large-scale off-stoichiometry effect in a widely used phase change material, Ge 2 Se 2 Te 5 , thereby resolving its "firstsharp diffraction peak mystery".

fist sharp diffraction peak↗
DOE OSTI2022

Proteome-scale Deployment of Protein Structure Prediction Workflows on the Summit Supercomputer

Deep learning has contributed to major advances in the prediction of protein structure from sequence, a fundamental problem in structural bioinformatics. With predictions now approaching the accuracy of crystallographic experiments, and with accelerators like GPUs and TPUs making inference using large models rapid, genome-level structure prediction becomes an obvious aim. Leadership-class computing resources can be used to perform genome-scale protein structure prediction using state-of-the-art deep learning models, providing a wealth of new data for systems biology applications. Here we describe our efforts to efficiently deploy the AlphaFold v.2 program, for full-proteome structure prediction, at scale on the Oak Ridge Leadership Computing Facility's resources, including the Summit supercomputer. We performed inference to produce the predicted structures for 40,526 protein sequences, corresponding to four prokaryotic proteomes and one plant proteome, using under 4,400 total Summit node hours, equivalent to using the majority of the supercomputer for a little over one hour. We also designed an optimized structure refinement that reduced the time for the relaxation stage of the AlphaFold pipeline by over 10X for longer sequences. We demonstrate the types of analyses that can be performed on proteome-scale collections of sequences, including a search for novel quaternary structures and implications for functional annotation.

Gao, Mu↗
DOE OSTI2024

Pretraining Billion-Scale Geospatial Foundational Models on Frontier

As AI workloads increase in scope, generalization capability becomes challenging for small task-specific models and their demand for large amounts of labeled training samples increases. On the contrary, Foundation Models (FMs) are trained with internet-scale unlabeled data via self-supervised learning and have been shown to adapt to various tasks with minimal fine-tuning. Although large FMs have demonstrated significant impact in natural language processing and computer vision, efforts toward FMs for geospatial applications have been restricted to smaller size models, as pretraining larger models requires very large computing resources equipped with state-of-the-art hardware accelerators. Current satellite constellations collect 100+TBs of data a day, resulting in images that are billions of pixels and multimodal in nature. Such geospatial data poses unique challenges opening up new opportunities to develop FMs. We investigate billion scale FMs and HPC training profiles for geospatial applications by pretraining on publicly available data. We studied from end-to-end the performance and impact in the solution by scaling the model size. Our larger 3B parameter size model achieves up to 30% improvement in top1 scene classification accuracy when comparing a 100M parameter model. Moreover, we detail performance experiments on the Frontier supercomputer, America's first exascale system, where we study different model and data parallel approaches using PyTorch's Fully Sharded Data Parallel library. Specifically, we study variants of the Vision Transformer architecture (ViT), conducting performance analysis for ViT models with size up to 15B parameters. By discussing throughput and performance bottlenecks under different parallelism configurations, we offer insights on how to leverage such leadership-class HPC resources when developing large models for geospatial imagery applications.

Tsaris, Aristeidis (aris)↗
DOE OSTI2021

Characterizing Machine Learning I/O Workloads on Leadership Scale HPC Systems

High performance computing (HPC) is no longer solely limited to traditional workloads such as simulation and modeling. With the increase in the popularity of machine learning (ML) and deep learning (DL) technologies, we are observing that an increasing number of HPC users are incorporating ML methods into their workflow and scientific discovery processes, across a wide spectrum of science domains such as biology, earth science, and physics. This gives rise to a diverse set of I/O patterns than the traditional checkpoint/restart-based HPC I/O behavior. The details of the I/O characteristics of such ML I/O workloads have not been studied extensively for large-scale leadership HPC systems. This paper aims to fill that gap by providing an in-depth analysis to gain an understanding of the I/O behavior of ML I/O workloads using darshan - an I/O characterization tool designed for lightweight tracing and profiling. We study the darshan logs of more than 23, 000 HPC ML I/O jobs over a time period of one year running on Summit - the second-fastest supercomputer in the world. This paper provides a systematic I/O characterization of ML I/O jobs running on a leadership scale supercomputer to understand how the I/O behavior differs across science domains and the scale of workloads, and analyze the usage of parallel file system and burst buffer by ML I/O workloads.

Paul, Arnab↗
DOE OSTI2025

Electromagnetic Transient Simulation of Large-Scale Inverter-Based Resources With High-Granularity

The power grid is undergoing a significant transformation with the rapid increase in inverter-based resources (IBRs), including large-scale photovoltaic (PV) plants. Ensuring reliable and resilient grid operation in this new paradigm necessitates high-granularity electromagnetic transient (EMT) modeling that accurately captures the behavior of individual inverters and their interactions within IBR plants. Central to this approach is the detailed representation of both the IBR plant’s collector system and the dynamics of individual inverters. To achieve this, a high-granularity EMT model of a large-scale PV plant has been developed using advanced simulation algorithms, including matrix splitting and the Schur complement. These proposed techniques significantly enhance simulation speed, numerical stability, and accuracy while improving the modularity and efficiency of the collector system’s representation. The effectiveness of the proposed methods is validated through simulations of a representative large-scale PV plant consisting of 125 individual PV inverters, 25 IBR unit transformers, and a 52-bus collector system.

Choi, Jongchan [Oak Ridge National Laboratory (ORN↗
DOE OSTI2026

A Co-Simulation Framework for Steady-State Analyses of Multiple Droop-based MTdc Grids in Continental-Scale Systems

The growing scale and complexity of planning continental hybrid ac and multi-terminal dc (MTdc) systems require scalable steady-state modeling and analysis approaches not currently available in commercial tools. This paper presents a comprehensive multi-fidelity model-conversion framework that enables the efficient transition of MTdc grid models from production cost modeling (PCM) and approximated ac power flow to detailed ac–MTdc power flow for large-scale planning studies. The core of this framework is a scalable co-simulation approach that, for the first time, enables power flow analysis in continental-scale ac–MTdc systems. It seamlessly couples commercial ac solvers with a detailed MTdc grid model that incorporates droop-based control and current-limiting strategies of multiple meshed MTdc grids. Leveraging this capability, an evaluation framework to systematically assess and compare different MTdc power redispatch strategies under ac and dc contingencies is introduced. The proposed framework and algorithm are evaluated using a combined Western and Eastern Interconnection system with 11 MTdc grids of various sizes, showing a coherent transition from PCM to detailed ac–MTdc power flow and improved system performance in voltage regulation and line overload mitigation following typical contingencies.

Nguyen, Quan H.↗
DOE OSTI2024

Reinforcement Learning-Based Approach for EMT Automation of Large-Scale PV Plants

In the pursuit of efficient and precise modeling of large-scale power systems, particularly utility-scale photovoltaic (PV) plants, Electromagnetic Transient (EMT) simulations play a crucial role. As utility-scale PV plants increase in size and complexity, traditional computational methods become inadequate, necessitating more advanced techniques. This paper highlights the progressive efforts made to accelerate EMT simulations. A novel continuous reinforcement learning (RL) strategy is explored to automate the differentiation and categorization of stiff and non-stiff differential algebraic equations (DAEs). The use of stiff and non-stiff integration methods applied to relevant parts of the DAEs assists with the speed-up of the simulations. The paper details the data acquisition, development and offline training of the RL model, leading to its validation that demonstrates a high precision in optimizing simulation methods. The proposed RL promises to significantly enhance the efficacy of EMT simulations, offering a robust framework for the future of power system analysis.

Xia, Qianxue↗
DOE OSTI2024

Enabling Low-Overhead HT-HPC Workflows at Extreme Scale using GNU Parallel

GNU Parallel is a versatile and powerful tool for process parallelization widely used in scientific computing. This paper demonstrates its effective application in high-performance computing (HPC) environments, particularly focusing on its scalability and efficiency in executing large-scale high-throughput high-performance computing (HT-HPC) workflows. Through real-world examples, we highlight GNU Parallel’s performance across various HPC workloads, including GPU computing, container-based workloads, and node-local NVMe storage. Our results on two leading supercomputers, OLCF’s Frontier and NERSC’s Perlmutter, showcase GNU Parallel’s rapid process dispatching ability and its capacity to maintain low overhead even at extreme scales. We explore GNU Parallel’s application in massive parallel file transfers using a scheduled Data Transfer Node (DTN) cluster, emphasizing its broad utility in diverse scientific workflows. Beyond its direct application as a viable workflow manager, GNU Parallel can be employed in conjunction with other workflow systems as a "last-mile" parallelizing driver and as a quick prototyping tool to design and extract parallel profiles from application executions. We then argue that the potential for GNU Parallel to transform workflow management at extreme scales is substantial, paving the way for more efficient and effective scientific discoveries.

Maheshwari, Ketan↗
DOE OSTI2022

Emulation Framework for Distributed Large-Scale Systems Integration

Recent trends in systems engineering include integration of very large-scale systems, which entails significant challenges when they are geographically dispersed. In these scenarios, intelligent integration of distributed large-scale systems requires significant coordination among hardware elements as well as all software components. The approach of integrated systems (both computing platform and experimental equipment) for end-to-end orchestration is called federation. Virtual frameworks can aid in the testing, assessment, and implementation of a functional system of interconnected resources. We present an emulation framework that replicates the software environments of multi-site federations of computing systems and instruments. Our emulation framework allows systems engineers to reduce developmentcost and avoid disruptions to production infrastructure. Our framework was effectively used to develop and test software modules for various tasks including container orchestration and instrument access. For performance assessment, however, the emulated framework is severely limited in providing accurate network and IO measurements at 10 Gbps and higher data rates. The data transfer performance profiles estimated using these emulated measurements are usually inaccurate for high bandwidth and high latency connections, since emulation does not accurately reflect the critical network transport dynamics.We utilize measurements from a physical testbed with hardware network emulators to obtain data transfer profiles that closely match the expected profiles for the emulated federations. We show the effectiveness of our approach by an illustrative example of integrated (federated) multi-site ultra large-scale systems that are connected via high speed wide area networks.

Imam, Neena↗
DOE OSTI2020

The Case for Strong Scaling in Deep Learning: Training Large 3D CNNs with Hybrid Parallelism

Here, we present scalable hybrid-parallel algorithms for training large-scale 3D convolutional neural networks. Deep learning-based emerging scientific workflows often require model training with large, high-dimensional samples, which can make training much more costly and even infeasible due to excessive memory usage. We solve these challenges by extensively applying hybrid parallelism throughout the end-to-end training pipeline, including both computations and I/O. Our hybrid-parallel algorithm extends the standard data parallelism with spatial parallelism, which partitions a single sample in the spatial domain, realizing strong scaling beyond the mini-batch dimension with a larger aggregated memory capacity. We evaluate our proposed training algorithms with two challenging 3D CNNs, CosmoFlow and 3D U-Net. Our comprehensive performance studies show that good weak and strong scaling can be achieved for both networks using up to 2K GPUs. More importantly, we enable training of CosmoFlow with much larger samples than previously possible, realizing an order-of-magnitude improvement in prediction accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Large Scale Bilevel Optimization for N-K SCOPF Using Adversarial Robustness

Ensuring a secure dispatch against multiple simultaneous outages has long been desired to maintain grid security in the presence of severe events, such as extreme weather phenomena. Traditionally denoted as N-k security constrained optimal power flow (N-k SCOPF), this problem is intractable to solve due to its size being combinatorial in the number of simultaneous outages and due to the non-convex nature of the AC network constraints. This hinders the use of N-k SCOPF for operating realistic-scale systems. In this paper, we introduce a methodology to scalably solve an AC-feasible dispatch that improves security over k simultaneous outages. Our methodology poses N-k SCOPF as a bilevel optimization problem and solves it using an adversarial robustness approach. We develop new efficient methods to solve each level of the bilevel optimization by employing knowledge of the physics of the underlying system. This yields significant improvements in speed and convergence that enable us to address the N-k SCOPF problem at scale. We demonstrate the effectiveness of our method by conducting a comprehensive analysis of an N-3 SCOPF for a 500-bus network. Furthermore, we emphasize the ability of our physics-driven techniques to handle larger systems by successfully scaling up to 12,000 buses.

24 POWER TRANSMISSION AND DISTRIBUTION↗