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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

TrioSim: A Lightweight Simulator for Large-Scale DNN Workloads on Multi-GPU Systems

Deep Neural Networks (DNNs) have become increasingly capable of performing tasks ranging from image recognition to content generation. The training and inference of DNNs heavily rely on GPUs, as GPUs' massively parallel architecture delivers extremely high computing capability. With the growing complexity of DNNs and the size of training datasets, training DNNs with a large number of GPUs is becoming a prevalent strategy. Researchers have been exploring how to design software and hardware systems for GPU farms to achieve the best utilization, efficiency, and DNN accuracy during training or inference. However, when designing and deploying such systems, designers usually rely on testing on physical hardware platforms equipped with many GPUs, incurring high costs that are almost prohibitive for system designers to test different configurations and designs, even for highly resourceful companies. While an alternative solution is to test on GPU simulators, they are often too slow for these l

Li, Ying [William & Mary, Williamsburg, VA, USA] (↗
DOE OSTI2024

Modeling Distributed Computing Infrastructures for HEP Applications

Predicting the performance of various infrastructure design options in complex federated infrastructures with computing sites distributed over a wide area network that support a plethora of users and workflows, such as the Worldwide LHC Computing Grid (WLCG), is not trivial. Due to the complexity and size of these infrastructures, it is not feasible to deploy experimental test-beds at large scales merely for the purpose of comparing and evaluating alternate designs. An alternative is to study the behaviours of these systems using simulation. This approach has been used successfully in the past to identify efficient and practical infrastructure designs for High Energy Physics (HEP). A prominent example is the Monarc simulation framework, which was used to study the initial structure of the WLCG. New simulation capabilities are needed to simulate large-scale heterogeneous computing systems with complex networks, data access and caching patterns. A modern tool to simulate HEP workloads that execute on distributed computing infrastructures based on the SimGrid and WRENCH simulation frameworks is outlined. Studies of its accuracy and scalability are presented using HEP as a case-study. Hypothetical adjustments to prevailing computing architectures in HEP are studied providing insights into the dynamics of a part of the WLCG and candidates for improvements.

Horzela, Maximilian↗
DOE OSTI2022

Strategies for Integrating Deep Learning Surrogate Models with HPC Simulation Applications

The emerging trend of the convergence of high performance computing (HPC), machine learning/deep learning (ML/DL), and big data analytics presents a host of challenges for large-scale computing campaigns that seek best practices to interleave traditional scientific simulation-based workloads with ML/DL models. A portfolio of systematic approaches to incorporate deep learning into modeling and simulation serves a vital need when we support AI for science at a computing facility. In this paper, we evaluate several strategies for deploying deep learning surrogate models in a representative physics application on supercomputers at the Oak Ridge Leadership Computing Facility (OLCF). We discuss a set of recommended deployment architectures and implementation approaches. We analyze and evaluate these alternatives and show their performance and scalability up to 1000 GPUs on two mainstream platforms equipped with different deep learning hardware and software stacks.

Yin, Junqi↗
DOE OSTI2021

Evaluating MPI resource usage summary statistics

The Message Passing Interface (MPI) remains the dominant programming model for scientific applications running on today’s high-performance computing (HPC) systems. This dominance stems from MPI’s powerful semantics for inter-process communication that has enabled scientists to write applications for simulating important physical phenomena. MPI does not, however, specify how messages and synchronization should be carried out. Those details are typically dependent on low-level architecture details and the message characteristics of the application. Therefore, analyzing an application’s MPI resource usage is critical to tuning MPI’s performance on a particular platform. The result of this analysis is typically a discussion of the mean message sizes, queue search lengths and message arrival times for a workload or set of workloads. While a discussion of the arithmetic mean in MPI resource usage might be the most intuitive summary statistic, it is not always the most accurate in terms of representing the underlying data. In this paper, we analyze MPI resource usage for a number of key MPI workloads using an existing MPI trace collector and discrete-event simulator. Our analysis demonstrates that the average, while easy and efficient to calculate, is a useful metric for characterizing latency and bandwidth measurements, but may not be a good representation of application message sizes, match list search depths, or MPI inter-operation times. Additionally, we show that the median and mode are superior choices in many cases. We also observe that the arithmetic mean is not the best representation of central tendency for data that are drawn from distributions that are multi-modal or have heavy tails. Furthermore, the results and analysis of our work provide valuable guidance on how we, as a community, should discuss and analyze MPI resource usage data for scientific applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Proxy Applications for Converged Workloads: DMC LDRD Initiative

Modern scientific applications are complicated and require coordination of several components. Proxy application driven software-hardware co-design plays a vital role in driving innovation among the developments of applications, software infrastructure and hardware architecture. Proxy applications are self-contained and simplified codes that are intended to model the performance-critical computations within applications. Applications executing on modern High Performance Computing (HPC) systems are susceptible to network congestion, insufficient memory bandwidth within and across compute nodes, and inadvertent loss of performance due to bugs and unoptimized programming models. Modern numerical simulations and machine learning models play a critical role in studying physical phenomenon under myriad uncertainties. Such applications often exhibit irregular computation and memory accesses at specific regions of the application code, which can contribute to various performance bottlenecks at scale. To mitigate such issues and prepare the next generation hardware for a variety of computation and data movement contingencies, a well-known practice is to consider "proxy" applications as representative motifs for various classes of scientific applications. While there is disagreement in the HPC community on the mechanisms of construction of the proxy applications, there is a strong consensus on their positive impact in co-design. Proxy Applications for Converged Workloads (PACER) is about facilitating software-hardware co-design through proxy applications with the goal of improving the performance of converged science workflows on heterogeneous systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Constructing a Testing Application for GWMS

Many of Fermilab’s High Energy Physics experiments require High Throughput Computing to carry out simulations, data reconstruction, and data analysis. Glidein Workflow Management System (GWMS) is a tool that distributes High Throughput Computing. The purpose of GWMS is to provide convenient access to Grid resources and sites. GWMS is coupled to HTCondor. HTCondor is the workload management system that is used for scheduling and job control. Users submit jobs to a local HTCondor queue and GWMS will make sure the job will run on one of the many remote resources.

Neely-Brown, LeRayah↗
DOE OSTI2016

Frequency-independent approach to calculate physical optics radiations with the quadratic concave phase variations

In this work, we develop the numerical steepest descent path (NSDP) method to calculate the physical optics (PO) radiations with the quadratic concave phase variations. With the surface integral equation method, the physical optics (PO) scattered fields are formulated and further reduced to the surface integrals. The high frequency physical critical points contributions, including the stationary phase points, the boundary resonance points and the vertex points are comprehensively studied via the proposed NSDP method. The key contributions of this work are twofold. One is that together with the PO integrals taking the quadratic parabolic and hyperbolic phase terms, this work makes the NSDP theory be complete for treating the PO integrals with quadratic phase variations. Another is that, in order to illustrate the transition effect of the high frequency physical critical points, in this work, we consider and further extend the NSDP method to calculate the PO integrals with the coalescence of the high frequency critical points. Numerical results for the highly oscillatory PO integral with the coalescence of the critical points are given to verify the efficiency of the proposed NSDP method. The NSDP method could achieve the frequency independent computational workload and error controllable accuracy in all the numerical experiments, especially for the case of the coalescence of the high frequency critical points.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

PPT-GPU: Scalable GPU Performance Modeling

Performance modeling is a challenging problem due to the complexities of hardware architectures. In this paper, we present PPT-GPU, a scalable and accurate simulation framework that enables GPU code developers and architects to predict the performance of applications in a fast, and accurate manner on different GPU architectures. PPT-GPU is part of the open source project, Performance Prediction Toolkit (PPT) developed at the Los Alamos National Laboratory. We extend the old GPU model in PPT that predict the runtimes of computational physics codes to offer better prediction accuracy, for which, we add models for different memory hierarchies found in GPUs and latencies for different instructions. To further show the utility of PPT-GPU, we compare our model against real GPU device(s) and the widely used cycle-accurate simulator, GPGPU-Sim using different workloads from RODINIA and Parboil benchmarks. The results indicate that the predicted performance of PPT-GPU is within a 10% error compared to the real device(s). In addition, PPT-GPU is highly scalable, where it is up to 450x faster than GPGPU-Sim with more accurate results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Simulators for quantum network modeling: A comprehensive review

Quantum network research is exploring new networking protocols, physics-based hardware and novel experiments to demonstrate how quantum distribution will work over large distances. Current work explores much of these concepts in simulations, that are developed to understand how quantum networking will be set up and researchers can experiment virtually. Exposing flaws in network designs, like unsustainable topologies, or develop protocols that efficiently utilize network resources, simulators can also help assess whether workloads are balanced across virtual machines in the network. However, much of these simulation models come without reliable verification methods, for testing performance in real deployments. Here, in this paper, we present a review of, to the best of our knowledge, currently used toolkits for modeling quantum networks. With these toolkits and standardized validation techniques, we can lay down the foundations for more accurate and reliable quantum network simulators.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Performance trade-offs in reconfigurable networks for HPC

Designing efficient interconnects to support high-bandwidth and low-latency communication is critical toward realizing high performance computing (HPC) and data center (DC) systems in the exascale era. At extreme computing scales, providing the requisite bandwidth through overprovisioning becomes impractical. These challenges have motivated studies exploring reconfigurable network architectures that can adapt to traffic patterns at runtime using optical circuit switching. Despite the plethora of proposed architectures, surprisingly little is known about the relative performances and trade-offs among different reconfigurable network designs. We aim to bridge this gap by tackling two key issues in reconfigurable network design. First, we study how cost, power consumption, network performance, and scalability vary based on optical circuit switch (OCS) placement in the physical topology. Specifically, we consider two classes of reconfigurable architectures: one that places OCSs between top-of-rack (ToR) switches—ToR-reconfigurable networks (TRNs)—and one that places OCSs between pods of racks—pod-reconfigurable networks (PRNs). Second, we tackle the effects of reconfiguration frequency on network performance. Our results, based on network simulations driven by real HPC and DC workloads, show that while TRNs are optimized for low fan-out communication patterns, they are less suited for carrying high fan-out workloads. PRNs exhibit better overall trade-off, capable of performing comparably to a fully non-blocking fat tree for low fan-out workloads, and significantly outperform TRNs for high fan-out communication patterns.

Teh, Min Yee↗
DOE OSTI2024

Addressing GPU memory limitations for Graph Neural Networks in High-Energy Physics applications

Introduction Reconstructing low-level particle tracks in neutrino physics can address some of the most fundamental questions about the universe. However, processing petabytes of raw data using deep learning techniques poses a challenging problem in the field of High Energy Physics (HEP). In the Exa.TrkX Project, an illustrative HEP application, preprocessed simulation data is fed into a state-of-art Graph Neural Network (GNN) model, accelerated by GPUs. However, limited GPU memory often leads to Out-of-Memory (OOM) exceptions during training, due to the large size of models and datasets. This problem is exacerbated when deploying models on High-Performance Computing (HPC) systems designed for large-scale applications. Methods We observe a high workload imbalance issue during GNN model training caused by the irregular sizes of input graph samples in HEP datasets, contributing to OOM exceptions. We aim to scale GNNs on HPC systems, by prioritizing workload balance in graph inputs while maintaining model accuracy. Our paper introduces diverse balancing strategies aimed at decreasing the maximum GPU memory footprint and avoiding the OOM exception, across various datasets. Results Our experiments showcase memory reduction of up to 32.14% compared to the baseline. We also demonstrate the proposed strategies can avoid OOM in application. Additionally, we create a distributed multi-GPU implementation using these samplers to demonstrate the scalability of these techniques on the HEP dataset. Discussion By assessing the performance of these strategies as data loading samplers across multiple datasets, we can gauge their effectiveness in both single-GPU and distributed environments. Our experiments, conducted on datasets of varying sizes and across multiple GPUs, broaden the applicability of our work to various GNN applications that handle input datasets with irregular graph sizes.

Lee, Claire Songhyun↗
DOE OSTI2015

Machine Learning and Understanding for Intelligent Extreme Scale Scientific Computing and Discovery. DOE Workshop Report, January 7–9, 2015, Rockville, MD

Large-scale parallel simulations and data analysis drive scientific discovery across many disciplines. To drive larger and more detailed simulations, and deal with larger data volumes, exascale machines capable of 1018 operations per second are expected within the next five to ten years. However, the complexity of developing and adapting modern simulation codes for these architectures is increasing rapidly. Workloads on exascale machines will be billion-way parallel. Exploiting the full capability of the machine will require carefully assigning application tasks to cores, accelerators, deep memories, and other heterogeneous compute resources, while simultaneously optimizing for time to solution, data movement, power, and resilience. Optimizations that improve performance on one machine may slow down another. Worse, applications themselves are dauntingly complex. Production simulations comprise millions of lines of code and use sophisticated, adaptive algorithms whose performance is input-dependent. Complex workflows can couple multi-physics simulation with data preprocessing and post-processing modules.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

PHYSLITE - A new reduced common data format for ATLAS

The High Luminosity LHC (HL-LHC) era brings unprecedented computing challenges that call for novel approaches to reduce the amount of real and Monte Carlo-simulated data that is stored, while continuing to support the rich physics program of the ATLAS experiment. With the beginning of LHC Run 3, ATLAS introduced a new common data format, PHYS, that replaces most of the analysis-specific formats that were used in Run 2, and therefore reduces the disk storage significantly. ATLAS also launched the prototype of another common format, PHYSLITE, that is about a third of the size of PHYS. PHYSLITE will be the main format for ATLAS at the HL-LHC and aims to serve 80% of all physics analyses. To simplify analysis workloads and further reduce disk usage it is designed to largely replace user-defined analysis n-tuples and consequently contains pre-calibrated objects. Various forms of validations are in place to ensure correct functionality for users. Developments continue towards HL-LHC to improve the PHYSLITE format further.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Quantum Accelerators for High-performance Computing Systems

We define some of the programming and system-level challenges facing the application of quantum processing to high-performance computing. Alongside barriers to physical integration, prominent differences in the execution of quantum and conventional programs challenges the intersection of these computational models. Following a brief overview of the state of the art, we discuss recent advances in programming and execution models for hybrid quantum-classical computing. We discuss a novel quantum-accelerator framework that uses specialized kernels to offload select workloads while integrating with existing computing infrastructure. We elaborate on the role of the host operating system to manage these unique accelerator resources, the prospects for deploying quantum modules, and the requirements placed on the language hierarchy connecting these different system components. We draw on recent advances in the modeling and simulation of quantum computing systems with the development of architectures for hybrid high-performance computing systems and the realization of software stacks for controlling quantum devices. Finally, we present simulation results that describe the expected system-level behavior of high-performance computing systems composed from compute nodes with quantum processing units. We describe performance for these hybrid systems in terms of time-to-solution, accuracy, and energy consumption, and we use simple application examples to estimate the performance advantage of quantum acceleration.

Humble, Travis↗
DOE OSTI2019

A parallel workflow implementation for PEST version 13.6 in high-performance computing for WRF-Hydro version 5.0: a case study over the midwestern United States

The Weather Research and Forecasting Hydrological (WRF-Hydro) system is a state-of-the-art numerical model that models the entire hydrological cycle based on physical principles. As with other hydrological models, WRF-Hydro parameterizes many physical processes. Hence, WRF-Hydro needs to be calibrated to optimize its output with respect to observations for the application region. When applied to a relatively large domain, both WRF-Hydro simulations and calibrations require intensive computing resources and are best performed on multimode, multicore high-performance computing (HPC) systems. Typically, each physics-based model requires a calibration process that works specifically with that model and is not transferrable to a different process or model. The parameter estimation tool (PEST) is a flexible and generic calibration tool that can be used in principle to calibrate any of these models. In its existing configuration, however, PEST is not designed to work on the current generation of massively parallel HPC clusters. To address this issue, we ported the parallel PEST to HPCs and adapted it to work with WRF-Hydro. The porting involved writing scripts to modify the workflow for different workload managers and job schedulers, as well as to connect the parallel PEST to WRF-Hydro. To test the operational feasibility and the computational benefits of this first-of-its-kind HPC-enabled parallel PEST, we developed a case study using a flood in the midwestern United States in 2013. Results on a problem involving the calibration of 22 parameters show that on the same computing resources used for parallel WRF-Hydro, the HPC-enabled parallel PEST can speed up the calibration process by a factor of up to 15 compared with commonly used PEST in sequential mode. The speedup factor is expected to be greater with a larger calibration problem (e.g., more parameters to be calibrated or a larger size of study area).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

High Performance Computing Facility Operational Assessment 2015: Oak Ridge Leadership Computing Facility

Oak Ridge National Laboratory’s (ORNL’s) Leadership Computing Facility (OLCF) continues to surpass its operational target goals: supporting users; delivering fast, reliable systems; creating innovative solutions for high-performance computing (HPC) needs; and managing risks, safety, and security aspects associated with operating one of the most powerful computers in the world. The results can be seen in the cutting-edge science delivered by users and the praise from the research community. Calendar year (CY) 2015 was filled with outstanding operational results and accomplishments: a very high rating from users on overall satisfaction that ties the highest-ever mark set in CY 2014; the greatest number of core-hours delivered to research projects; the largest percentage of capability usage since the OLCF began tracking the metric in 2009; and success in delivering on the allocation of 60, 30, and 10% of core hours offered for the INCITE (Innovative and Novel Computational Impact on Theory and Experiment), ALCC (Advanced Scientific Computing Research Leadership Computing Challenge), and Director’s Discretionary programs, respectively. These accomplishments, coupled with the extremely high utilization rate, represent the fulfillment of the promise of Titan: maximum use by maximum-size simulations. The impact of all of these successes and more is reflected in the accomplishments of OLCF users, with publications this year in notable journals Nature, Nature Materials, Nature Chemistry, Nature Physics, Nature Climate Change, ACS Nano, Journal of the American Chemical Society, and Physical Review Letters, as well as many others. The achievements included in the 2015 OLCF Operational Assessment Report reflect first-ever or largest simulations in their communities; for example Titan enabled engineers in Los Angeles and the surrounding region to design and begin building improved critical infrastructure by enabling the highest-resolution Cybershake map for Southern California to date. The Titan system provides the largest extant heterogeneous architecture for computing and computational science. Usage is high, delivering on the promise of a system well-suited for capability simulations for science. This success is due in part to innovations in tracking and reporting the activity on the compute nodes, and using this information to further enable and optimize applications, extending and balancing workload across the entire node. The OLCF continues to invest in innovative processes, tools, and resources necessary to meet continuing user demand. The facility’s leadership in data analysis and workflows was featured at the Department of Energy (DOE) booth at SC15, for the second year in a row, highlighting work with researchers from the National Library of Medicine coupled with unique computational and data resources serving experimental and observational data across facilities. Effective operations of the OLCF play a key role in the scientific missions and accomplishments of its users. Building on the exemplary year of 2014, as shown by the 2014 Operational Assessment Report (OAR) review committee response in Appendix A, this OAR delineates the policies, procedures, and innovations implemented by the OLCF to continue delivering a multi-petaflop resource for cutting-edge research. This report covers CY 2015, which, unless otherwise specified, denotes January 1, 2015, through December 31, 2015.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

INTEGRATED WORKFLOW MANAGEMENT FOR PARTICLE ACCELERATOR SIMULATION

Supercomputing systems are used for a wide range of computationally demanding tasks in many fields of science and engineering. They play a key role in numerical simulation, in which mathematical models are computed in order to simulate the behavior of physical systems. Scientists and engineers that use supercomputers for numerical simulation often have their productivity limited by the need to manually organize and manage extremely large amounts of data that are often produced and consumed by the software programs run on these systems. Recognizing these limitations, Kitware Inc. (Clifton Park, NY) and SLAC National Accelerator Laboratory (Menlo Park, CA) are developing an advanced software platform that can reduce the cognitive overhead required by knowledge workers when using supercomputers for numerical simulation. Phase I of the project is complete and includes the development of new capabilities for organizing simulation project files, improvements to the user interface and overall usability, and deployment of a “middle tier” server to sit between user desktop machines and supercomputers to offload much of the data management workload. The project also developed prototype software for executing sequences of numerical simulations, and a prototype for migrating supercomputing software to cloud-based computing systems to provide a potential alternative to supercomputers with different logistical and price-to-performance tradeoffs.

Tourtellott, John↗
DOE OSTI2022

Distributed deep learning training using silicon photonic switched architectures

The scaling trends of deep learning models and distributed training workloads are challenging network capacities in today’s datacenters and high-performance computing (HPC) systems. We propose a system architecture that leverages silicon photonic (SiP) switch-enabled server regrouping using bandwidth steering to tackle the challenges and accelerate distributed deep learning training. In addition, our proposed system architecture utilizes a highly integrated operating system-based SiP switch control scheme to reduce implementation complexity. To demonstrate the feasibility of our proposal, we built an experimental testbed with a SiP switch-enabled reconfigurable fat tree topology and evaluated the network performance of distributed ring all-reduce and parameter server workloads. The experimental results show up to 3.6× improvements over the static non-reconfigurable fat tree. Our large-scale simulation results show that server regrouping can deliver up to 2.3× flow throughput improvement for a 2× tapered fat tree and a further 11% improvement when higher-layer bandwidth steering is employed. The collective results show the potential of integrating SiP switches into datacenters and HPC systems to accelerate distributed deep learning training.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗