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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Interpreting Write Performance of Supercomputer I/O Systems with Regression Models

This work seeks to advance the state of the art in HPC I/O performance analysis and interpretation. In particular, we demonstrate effective techniques to: (1) model output performance in the presence of I/O interference from production loads; (2) build features from write patterns and key parameters of the system architecture and configurations; (3) employ suitable machine learning algorithms to improve model accuracy. We train models with five popular regression algorithms and conduct experiments on two distinct production HPC platforms. We find that the lasso and random forest models predict output performance with high accuracy on both of the target systems. We also explore use of the models to guide adaptation in I/O middleware systems, and show potential for improvements of at least 15% from model-guided adaptation on 70% of samples, and improvements up to 10× on some samples for both of the target systems.

Xie, Bing↗
DOE OSTI2020

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

In this work, we present a supercomputer-driven pipeline for in silico drug discovery using enhanced sampling molecular dynamics (MD) and ensemble docking. Ensemble docking makes use of MD results by docking compound databases into representative protein binding-site conformations, thus taking into account the dynamic properties of the binding sites. We also describe preliminary results obtained for 24 systems involving eight proteins of the proteome of SARS-CoV-2. The MD involves temperature replica exchange enhanced sampling, making use of massively parallel supercomputing to quickly sample the configurational space of protein drug targets. Using the Summit supercomputer at the Oak Ridge National Laboratory, more than 1 ms of enhanced sampling MD can be generated per day. We have ensemble docked repurposing databases to 10 configurations of each of the 24 SARS-CoV-2 systems using AutoDock Vina. Comparison to experiment demonstrates remarkably high hit rates for the top scoring tranches of compounds identified by our ensemble approach. We also demonstrate that, using Autodock-GPU on Summit, it is possible to perform exhaustive docking of one billion compounds in under 24 h. Finally, we discuss preliminary results and planned improvements to the pipeline, including the use of quantum mechanical (QM), machine learning, and artificial intelligence (AI) methods to cluster MD trajectories and rescore docking poses.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Access Patterns and Performance Behaviors of Multi-layer Supercomputer I/O Subsystems under Production Load

Scientific computing workloads at HPC facilities have been shifting from traditional numerical simulations to AI/ML applications for training and inference while processing and producing ever-increasing amounts of scientific data. To address the growing need for increased storage capacity, lower access latency, and higher bandwidth, emerging technologies such as non-volatile memory are integrated into supercomputer I/O subsystems. With these emerging trends, we need a better understanding of the multilayer supercomputer I/O systems and ways to use these subsystems efficiently. In this work, we study the I/O access patterns and performance characteristics of two representative supercomputer I/O subsystems. Through an extensive analysis of year-long I/O logs on each system, we report new observations in I/O reads and writes, unbalanced use of storage system layers, and new trends in user behaviors at the HPC I/O middleware stack.

Bez, JL↗
DOE OSTI2026

Same Data, Different Audiences: Using Personas to Scope a Supercomputing Job Queue Visualization

Domain-specific visualizations sometimes focus on narrow, albeit important, tasks for one group of users. This focus limits the utility of a visualization to other groups working with the same data. While tasks elicited from other groups can present a design pitfall if not disambiguated, they also present a design opportunity—namely, the development of visualizations that support multiple groups. This development choice presents a trade-off of broadening the scope but limiting support for the more narrow tasks of any one group, which in some cases can enhance the overall utility of the visualization. We investigate this scenario through a design study where we develop Guidepost, a notebook-embedded visualization of data that helps scientists assess compute wait times, machine learning researchers understand prediction accuracy, and system maintainers analyze usage trends. We adapt the use of personas for visualization design from existing literature in the HCI and design domains, applying them to categorize tasks based on their uniqueness across stakeholder personas. Under this model, tasks shared between all groups should be supported by interactive visualizations and tasks unique to each group can be deferred to scripting with notebook-embedded visualization design. We evaluate our visualization through real-world case studies and a task-focused evaluation with nine participants. We observe that together, Guidepost's visual encodings, interactions, and export capabilities support the tasks of our differing personas.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Exploring the Landscape of Distributed Graph Clustering on Leadership Supercomputers

The rapid growth of large-scale datasets in fields like biology and social networks has driven the need for advanced graph analytics techniques. Community detection, a fundamental task in graph analytics, identifies closely connected groups of nodes within a network, providing valuable insights across various disciplines. This study focuses on two classic community detection methods, the Louvain algorithm and Markov Clustering (MCL), and evaluates the performance of two prominent distributed community detection algorithms: HiPDPL-GPU, our prior implementation, and HipMCL. We conduct experiments on GPU-accelerated heterogeneous HPC systems, Summit and Frontier, to assess their performance under varying conditions. Our objective is to identify the strengths and weaknesses of these algorithms in terms of scalability, and quality of solutions. We evaluate these algorithms on a diverse set of 70+ networks spanning 13 domains, with sizes ranging up to 4.2 billion edges. Our results demonstrate that HiPDPL-GPU consistently outperforms HipMCL, especially for large-scale networks. HiPDPL-GPU achieves significantly faster runtimes (47x to 1439x), higher modularity scores, and improved scalability. These findings highlight HiPDPL-GPU as a promising solution for efficient and effective large-scale graph analytics in diverse application domains, and provide insights into the feasibility of using MCL-based approaches for certain application domains.

Community detection, graph algorithms↗
DOE OSTI2021

Interactive Supercomputing With Jupyter

Rich user interfaces like Jupyter have the potential to make interacting with a supercomputer easier and more productive, consequently attracting new kinds of users and helping to expand the application of supercomputing to new science domains. For the scientist-user, the ideal rich user interface delivers a familiar, responsive, introspective, modular, and customizable platform upon which to build, run, capture, document, re-run, and share analysis workflows. From the provider or system administrator perspective, such a platform would also be easy to configure, deploy securely, update, customize, and support. Jupyter checks most if not all of these boxes. But from the perspective of leadership computing organizations that provide supercomputing power to users, such a platform should also make the unique features of a supercomputer center more accessible to users and more composable with high performance computing (HPC) workflows. Project Jupyter’s core design philosophy of extensibility, abstraction, and agnostic deployment, has allowed HPC centers like NERSC to bring in advanced supercomputing capabilities that can extend the interactive notebook environment. This has enabled a rich scientific discovery platform, particularly for experimental facility data analysis and machine learning problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Analyzing a Five-Year Failure Record of a Leadership-Class Supercomputer

Extreme-scale computing systems are required to solve some of the grand challenges in science and technology. From astrophysics to molecular biology, supercomputers are an essential tool to accelerate scientific discovery. However, large computing systems are prone to failures due to their complexity. It is crucial to develop an understanding of how these systems fail to design reliable supercomputing platforms for the future. This paper examines a five-year failure and workload record of a leadership-class supercomputer. To the best of our knowledge, five years represents the vast majority of the lifespan of a supercomputer. This is the first time such analysis is performed on a top 10 modern supercomputer. We performed a failure categorization and found out that: i) most errors are GPU-related, with roughly 37% of them being double-bit errors on the cards; ii) failures are not evenly spread across the physical machine, with room temperature presumably playing a major role; and iii) software errors of the system bring down several nodes concurrently. Our failure rate analysis unveils that: i) the system consistently degrades, being at least twice as reliable at the beginning, compared to the end of the period; ii) Weibull distribution closely fits the mean-time-between-failure data; and iii) hardware and software errors show a markedly different pattern. Finally, we correlated failure and workload records to reveal that: i) failure and workload records are weakly correlated, except for certain types of failures when segmented by the hours of the day; ii) several categories of failures make jobs crash within the first minutes of execution; and iii) a significant fraction of failed jobs exhaust the requested time with a disregard of when the failure occurred during execution.

Rojas, Elvis↗
DOE OSTI2019

Supercomputing For Everyone!

Describes what a supercomputer is and how it operates. A super computer is a computer that operates at or near the peak performance achievable within the constraints of existing technology and available power and cooling. Cost: A leadership scale supercomputer costs ~$1E8! Size: Can require 6,000+ square feet of space! Power: Can require $6-7 million/year to operate Speed: INL's supercomputers can compute in one second what would take a human with a calculator 50 trillion years! Rate of innovation: Today's smart phones are faster than supercomputers in the 1970's!

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2023

Streaming Data from Experimental Facilities to Supercomputers for Real-Time Data Processing

In this paper we demonstrate direct data streaming from instruments and detectors at a large-scale experimental facility to a supercomputer for real-time data processing and feedback. Streaming data to supercomputers introduces the potential for novel scientific applications and workflow models, including the ability to provide real-time feedback from very large datasets during an experiment and the integration of real-time ML training and inference at scale. We discuss a successful demonstration for real-time processing of data from the Advanced Photon Source (APS) on the Polaris supercomputer using an EPICS-based streaming framework. We describe the capabilities of the streaming framework itself, and outline the architecture that allows us to process experimentally derived data on a supercomputer without file-based data transfers. We present throughput measurements that are indicative of system performance capable of sustaining the expected data production rates of the facility, as well as discuss some outstanding challenges and our future directions.

real-time processing↗
DOE OSTI2024

Exploring the benefits of using co-packaged optics in data center and AI supercomputer networks: a simulation-based analysis [Invited]

We investigate the advantages of using co-packaged optics in next-generation data center and AI supercomputer networks. The increased escape bandwidth offered by co-packaged optics provides multiple possibilities for building 50T switches and beyond, expanding the opportunities in both the data center and supercomputing domains. Furthermore, this provides network architects with the opportunity to expand their design space and develop simplified networks with enhanced network locality properties. Co-packaging at the switch and server points enables networks with double capacity while reducing the switch count by 64% compared to state-of-the-art systems. We evaluate these concepts through discrete-event simulations using all-to-all and all-reduce traffic patterns that simulate collective communications commonly found in network-bound applications. Initially, we investigate the all-to-all overhead involved in distributing the virtual machines of the applications across multiple leaf switches and compare it to the scenario in which all VMs are placed under a single switch. Subsequently, we evaluate the performance of an AI supercomputing cluster by simulating both patterns for different message sizes, while also varying the number of participating nodes. The results suggest that networks with improved locality properties become increasingly important as the network stack operates at higher speeds; for a stack latency of 1.25 µs, placing the applications under multiple switches can result in up to 68% higher completion times than placing them under a single switch. For AI supercomputers, significant improvements are observed in the mean server throughput, reaching more than 90% for configurations involving 256 nodes and message sizes of at least 128 KiB.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2019

A Quantitative Study of Deep Learning Training on Heterogeneous Supercomputers

Deep learning (DL) has become a key technique for solving complex problems in scientific research and discovery. DL training for science is substantially challenging because it has to deal with massive quantities of multi-dimensional data. High- performance computing (HPC) supercomputers are increasingly being employed for meeting the exponentially growing demand for DL. Multiple GPUs and high-speed interconnect network are needed for supporting DL on HPC systems. However, the excessive use of GPUs without considering effective benefits leads to inefficient resource utilization of these expensive setups. In this paper, we conduct a quantitative analysis to gauge the efficacy of DL workloads on the latest HPC system and identify viability of next-generation DL-optimized heterogeneous supercomputers for enabling researchers to develop more efficient resource management and distributed DL middleware. We evaluate well- known DL models with large-scale datasets using the popular TensorFlow framework, and provide a thorough evaluation in- cluding scalability, accuracy, variability, storage resource, GPU- GPU/GPU-CPU data transfer, and GPU utilization. Our analysis reveals that the latest heterogeneous supercomputing cluster shows varying performance trend as compared to the existing literature for single- and multi-node training. To the best of our knowledge, this is the first work to conduct such a quantitative and comprehensive study of DL training on a supercomputing system with multiple GPUs.

Han, Jingoo↗
DOE OSTI2024

A Digital Twin Framework for Liquid-cooled Supercomputers as Demonstrated at Exascale

We present ExaDigiT, an open-source framework for developing comprehensive digital twins of liquid-cooled supercomputers. It integrates three main modules: (1) a resource allocator and power simulator, (2) a transient thermo-fluidic cooling model, and (3) an augmented reality model of the supercomputer and central energy plant. The framework enables the study of "what-if" scenarios, system optimizations, and virtual prototyping of future systems. Using Frontier as a case study, we demonstrate the framework's capabilities by replaying six months of system telemetry for systematic verification and validation. Such a comprehensive analysis of a liquid-cooled exascale supercomputer is the first of its kind. ExaDigiT elucidates complex transient cooling system dynamics, runs synthetic or real workloads, and predicts energy losses due to rectification and voltage conversion. Throughout our paper, we present lessons learned to benefit HPC practitioners developing similar digital twins. We envision the digital twin will be a key enabler for sustainable, energy-efficient supercomputing.

Brewer, Wes↗
DOE OSTI2022

Workshop Report: 2021 International Symposium of Quantitative Codesign of Supercomputers

This report provides general information about the First International Symposium on the Quantitative Design of Supercomputers (SQCS). This new workshop was held in conjunction with Supercomputing ’21 on November 19, 2021, in St Louis Missouri. The symposium aims at combining two methodologies—collaborative codesign and data-driven analysis—to realize the potential of supercomputing more fully. We refer to the design solutions that rely on intelligence from data-driven insights across applications, systems, system software, workflows, and facilities as quantitative codesign of supercomputers.

Jones, Terry↗
DOE OSTI2022

Workshop Report: 2022 International Symposium of Quantitative Codesign of Supercomputers

This report provides general information about the Second International Symposium on the Quantitative Design of Supercomputers (SQCS). This new workshop was held in conjunction with Supercomputing ’22 on November 13, 2022, in Dallas Texas. The symposium aims at combining two methodologies—collaborative codesign and data-driven analysis—to realize the potential of supercomputing more fully. We refer to the design solutions that rely on intelligence from data-driven insights across applications, systems, system software, workflows, and facilities as quantitative codesign of supercomputers.

Jones, Terry↗
DOE OSTI2024

Thermo-Fluid Modeling Framework for Supercomputing Digital Twins: Part 2, Automated Cooling Models

The development of digital twins for the purpose of improving the energy efficiency of supercomputing facilities is a non-trivial endeavor that is complicated by the difficulty of creating physics-based thermo-fluid cooling system models (CSMs). Within ExaDigit---an open-source framework for liquid-cooled supercomputing digital twins---a thermo-fluid modeling framework is being developed. This effort has been segmented into two with two companion papers describing each portion of the overall effort. Part 1 focuses on the development of a cooling system library in Dymola for the Frontier supercomputer at Oak Ridge National Laboratory {\cite{Kumar2024}. Part 2, this paper, describes an effort to create a template-based auto-generation methodology for CSMs, called \textit{AutoCSM}. In this paper, an overview of the initial AutoCSM architecture and workflow is provided, along with a practical example using the Oak Ridge Leadership Computing Facility's (OLCF) Frontier supercomputer CSM. AutoCSM will (1) improve ExaDigiT's user accessibility by providing a flexible workflow for modularizing the creation of the CSM system and control logic, (2) decrease the development time of CSMs, and (3) standardize the method for incorporating CSMs into the ExaDigiT framework.

Greenwood, Scott↗
DOE OSTI2024

Quantum-centric supercomputing for materials science: A perspective on challenges and future directions

Computational models are an essential tool for the design, characterization, and discovery of novel materials. Computationally hard tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming much of their resources for simulation, analysis, and data processing. Quantum computing, on the other hand, is an emerging technology with the potential to accelerate many of the computational tasks needed for materials science. In order to do that, the quantum technology must interact with conventional high-performance computing in several ways: approximate results validation, identification of hard problems, and synergies in quantum-centric supercomputing. Here in this paper, we provide a perspective on how quantum-centric supercomputing can help address critical computational problems in materials science, the challenges to face in order to solve representative use cases, and new suggested directions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Resource Management for Processing Wide Area Data Streams on Supercomputers

Modern scientific instruments generate enormous amount of data. Typically, the data collected from the instruments are stored in one or more files that are then moved to a distant supercomputer for processing. The final results are sent back to the user. In order to make effective use of the time on expensive instruments, experimenters want to process the data as they are generated. They want to stream the data from instruments' memory directly to a supercomputer's memory for analysis. Since the compute nodes in a supercomputer are not connected directly to the wide area network, the data streams need to be passed through intermediate gateway nodes. As opposed to the best effort file transfers, data streaming applications require resources at a specific time for a specific period. In this paper, we present a system model for enabling data streaming through gateway nodes and an algorithm to efficiently allocate gateway node resources along with compute nodes. We evaluate the algorithm using real-world traces on the Chameleon Cloud. The results show that our system can schedule compute and gateway resources efficiently for streaming analysis.

data streaming↗