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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 OSTI2020

Supercomputing Pipelines Search for Therapeutics Against COVID-19

The urgent search for drugs to combat SARS-CoV-2 has included the use of supercomputers. The use of general-purpose graphical processing units (GPUs), massive parallelism, and new software for high-performance computing (HPC) has allowed researchers to search the vast chemical space of potential drugs faster than ever before. We developed a new drug discovery pipeline using the Summit supercomputer at Oak Ridge National Laboratory to help pioneer this effort, with new platforms that incorporate GPU-accelerated simulation and allow for the virtual screening of billions of potential drug compounds in days compared to weeks or months for their ability to inhibit SARS-COV-2 proteins. Here, this effort will accelerate the process of developing drugs to combat the current COVID-19 pandemic and other diseases.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

GPU Lifetimes on Titan Supercomputer: Survival Analysis and Reliability

The Cray XK7 Titan was the top supercomputer system in the world for a long time and remained critically important throughout its nearly seven year life. It was an interesting machine from a reliability viewpoint as most of its power came from 18,688 GPUs whose operation was forced to execute three rework cycles, two on the GPU mechanical assembly and one on the GPU circuitboards. We write about the last rework cycle and a reliability analysis of over 100,000 years of GPU lifetimes during Titan’s 6-year-long productive period. Using time between failures analysis and statistical survival analysis techniques, we find that GPU reliability is dependent on heat dissipation to an extent that strongly correlates with detailed nuances of the cooling architecture and job scheduling. We describe the history, data collection, cleaning, and analysis and give recommendations for future supercomputing systems. We make the data and our analysis codes publicly available.

Ostrouchov, George↗
DOE OSTI2023

Experiences Detecting Defective Hardware in Exascale Supercomputers

In May 2022, the newest supercomputer to top the TOP 500 list was Frontier at Oak Ridge National Laboratory, demonstrating the capability of computing more than 1.1 quintillion (1018) floating-point calculations every second. Driving this ground-breaking rate of computing is Frontier’s more than 37,000 graphics processing units (GPUs) and 9,408 central processing units (CPUs). In total, Frontier contains more than 60 million parts. At this scale, the smallest margin of error may generate hundreds of hardware errors across the system. These errors are capable of directly hindering world-class science performed on Frontier if not found. In this work, we describe and evaluate two strategies for finding hardware-level faults in Frontier’s 9,408 compute nodes. There are two strategies developed: the first uses the Slurm scheduler to scavenge available compute time to run the node screen, the second builds upon the lessons learned in the first strategy and enforces a weekly screen of each node. Using June 2023 as a case study, we find that the first scheduling strategy consumed more than ten times the resources as the second scheduling strategy, but successfully detected five hardware defects in Frontier. We summarize the lessons learned while developing and running a node screen on the world’s first exascale supercomputer.

Hagerty, Nick↗
DOE OSTI2020

An Analysis of System Balance and Architectural Trends Based on Top500 Supercomputers

Supercomputer design is a complex, multi-dimensional optimization process, wherein several subsystems need to be reconciled to meet a desired figure of merit performance for a portfolio of applications and a budget constraint. However, overall, the HPC community has been gravitating towards ever more FLOPS, at the expense of many other subsystems. To draw attention to overall system balance, in this paper, we analyze balance ratios and architectural trends in the world's most powerful supercomputers. Specifically, we have collected performance characteristics of systems between1993 and 2018 based on the Top500 lists, and then analyzed their architectures from diverse system design perspectives. Notably, our analysis studies the performance balance of the machines, across a variety of subsystems such as compute, memory, I/O, interconnect, intra-node connectivity and power. Our analysis reveals that balance ratios of the various subsystems need to be considered carefully alongside the application workload portfolio to provision the subsystem capacity and bandwidth specifications, which can help achieve optimal performance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

GASNet-EX RMA Communication Performance on Recent Supercomputing Systems

Partitioned Global Address Space (PGAS) programming models, typified by systems such as Unified Parallel C (UPC) and Fortran coarrays, expose one-sided Remote Memory Access (RMA) communication as a key building block for High Performance Computing (HPC) applications. Architectural trends in supercomputing make such programming models increasingly attractive, and newer, more sophisticated models such as UPC++, Legion and Chapel that rely upon similar communication paradigms are gaining popularity. GASNet-EX is a portable, open-source, high-performance communication library designed to efficiently support the networking requirements of PGAS runtime systems and other alternative models in emerging exascale machines. The library is an evolution of the popular GASNet communication system, building upon 20 years of lessons learned. We present microbenchmark results which demonstrate the RMA performance of GASNet-EX is competitive with MPI implementations on four recent, high-impact, production HPC systems. These results are an update relative to previously published results on older systems. The networks measured here are representative of hardware currently used in six of the top ten fastest supercomputers in the world, and all of the exascale systems on the U.S. DOE road map.

Hargrove, Paul H↗
DOE OSTI2018

Development of predictive capability of cycle-to-cycle variation in dual-fuel engines using supercomputing-based computational fluid dynamics

Cycle-to-cycle variation (CCV) in internal combustion engines is expected due to variabilities in operating conditions such as in-cylinder fuel stratification, mixing behavior, manifold air pressure, injection timing etc. Generally, engine experimental studies provide averaged quantities such as cylinder pressure, emissions, indicated mean effective pressure (IMEP) from multiple cycles and their CCV of IMEP, and CCV of cylinder pressure from consecutive cycles for a given test condition. Capturing 3D spatial distributions of relevant measures such as fuel-air mixing, temperature, turbulence levels and emissions from such experiments is challenging. Computational Fluid Dynamics (CFD) is an alternative to experiments, that can be used effectively to understand the spatial and temporal distributions of parameters of interest.Quantitative understanding of CCV in dual-fuel (DF) engines will accelerate the development and deployment of engines that provide fuel flexibility, economic advantage and emission compliance. Earlier work [1] performed to develop an understanding of the physics of CCV in large-bore, medium-speed, dual-fuel engines was partially successful. That effort entailed a sparse design of experiment (DOE) of full-cylinder geometry, closed-cycle, dual-fuel CFD simulations in which variabilities within some of the identified global parameters were exercised. The Coefficient of Variation (COV) of cylinder pressure was promising compared with experimental COV. This reinforced the understanding of which global parameters are significant contributors to CCV in DF combustion.The authors have used several high-performance supercomputing facilities in the process of developing predicting capability of CCV in large-bore engines, while operating in dual-fuel, diesel and natural gas (NG), combustion mode [1, 2]. In the current study CCV influencing parameters in a diesel-natural gas dual-fuel engine was studied using a 4th order DOE consisting of 137 concurrent cases. These full-geometry, closed-cycle, CFD simulations were run on the Mira supercomputing facility at the Argonne National Laboratory (ANL). This paper describes key learnings of that study along with a validation of the DOE. Further, the CCV prediction methodology, which is applicable to simulation-based design and testing, is described.

Gubba, Sreenivasa Rao↗
DOE OSTI2021

An Analysis of System Balance and Architectural Trends Based on Top500 Supercomputers

Supercomputer design is a complex, multi-dimensional optimization process, wherein several subsystems need to be reconciled to meet a desired figure of merit performance for a portfolio of applications and a budget constraint. However, overall, the HPC community has been gravitating towards ever more Flops, at the expense of many other subsystems. To draw attention to overall system balance, in this paper, we analyze balance ratios and architectural trends in the world’s most powerful supercomputers. Specifically, we have collected the performance characteristics of systems between 1993 and 2019 based on the Top500 lists and then analyzed their architectures from diverse system design perspectives. Notably, our analysis studies the performance balance of the machines, across a variety of subsystems such as compute, memory, I/O, interconnect, intra-node connectivity and power. Our analysis reveals that balance ratios of the various subsystems need to be considered carefully alongside the application workload portfolio to provision the subsystem capacity and bandwidth specifications, which can help achieve optimal performance.

Khan, Awais↗
DOE OSTI2021

DYFLOW: A flexible framework for orchestrating scientific workflows on supercomputers

Modern scientific workflows are increasing in complexity with growth in computation power, incorporation of non-traditional computation methods, and advances in technologies enabling data streaming to support on-the-fly computation. These workflows have unpredictable runtime behaviors, and a fixed, predetermined resource assignment on supercomputers can be inefficient for overall performance and throughput. Inability to change resource assignments further limits the scientists to avail of science-driven opportunities or respond to failures.We introduce DYFLOW, a flexible framework that orchestrates scientific workflows on supercomputers based on user-designed policies. DYFLOW compartmentalizes orchestration stages into simplified constructs, and end-users can program and reuse them according to their workflow requirements through an easy-to-use interface. These constructs hide the intricacies involved in runtime management from end-users, for instance, procurement of information to understand the workflow state, assessment, and supervision of the runtime changes. DYFLOW is designed to work alongside existing workflow management systems and reuse the available (static) support for workflow management. We have integrated DYFLOW with an existing workflow management tool as a demonstration. With experiments performed on use cases from three types of scientific workflows and two different parallel architectures, we show that DYFLOW achieves the desired orchestration incurring a small cost to carry out the runtime changes.

Singhal, Swati↗
DOE OSTI2022

HPC Molecular Simulation Tries Out a New GPU: Experiences on Early AMD Test Systems for the Frontier Supercomputer

Molecular simulation is an important tool for nu- merous efforts in physics, chemistry, and the biological sciences. Simulating molecular dynamics requires extremely rapid cal- culations to enable sufficient sampling of simulated temporal molecular processes. The Hewlett Packard Enterprise (HPE) Cray EX Frontier supercomputer installed at the Oak Ridge Leadership Computing Facility (OLCF) will provide an exascale resource for open science, and will feature graphics processing units (GPUs) from Advanced Micro Devices (AMD). The future LUMI supercomputer in Finland will be based on an HPE Cray EX platform as well. Here we test the ports of several widely used molecular dynamics packages that have each made substantial use of acceleration with NVIDIA GPUs, on Spock, the early Cray pre-Frontier testbed system at the OLCF which employs AMD GPUs. These programs are used extensively in industry for pharmaceutical and materials research, as well as academia, and are also frequently deployed on high-performance computing (HPC) systems, including national leadership HPC resources. We find that in general, performance is competitive and installation is straightforward, even at these early stages in a new GPU ecosystem. Our experiences point to an expanding arena for GPU vendors in HPC for molecular simulation.

Sedova, Ada↗
DOE OSTI2022

April 2020 Darshan counters from the Summit supercomputer

This dataset is the Darshan counters collected from the Summit supercomputer in a month of April 2020. 1. Description of methods used for collection/generation of data: Job submitted on Summit HPC system when completed successfully and has made I/O calls (captured by Darshan tool) writes a Darshan log file on alpine filesystem. One job can have multiple `jsrun` commands and Darshan will generate separate logs each log corresponding to an `jsrun` command, so a job can have one or more Darshan logs associated with it. 2. Methods for processing the data: To process the data, we first use `darshan-util` tool to parse the Darshan logs. Then we restructure the logs and merge data from multiple Darshan logs if they belong to the same Summit job.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Probing the cosmic causes of errors in supercomputers

Cosmic rays from outer space are causing errors in supercomputers. The neutrons that pass through the CPU may be causing binary data to flip leading to incorrect calculations. Los Alamos National Laboratory has developed detectors to determine how much data is being corrupted by these cosmic particles.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Small scale to extreme: Methods for characterizing energy efficiency in supercomputing applications

Here, power measurement capabilities are becoming commonplace on large scale HPC system deployments. There exist several different approaches to providing power measurements that are used today, primarily in-band and out-of-band measurements. Both of these fundamental techniques can be augmented with application-level profiling and the combination of different techniques is also possible. However, it can be difficult to assess the type and detail of measurement needed to obtain insights and knowledge of the power profile of an application. In addition, the heterogeneity of modern hybrid supercomputing platforms requires that different CPU architectures must be examined as well.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Small tensor product distributed active space (STP-DAS) framework for relativistic and non-relativistic multiconfiguration calculations: Scaling from 10 9 on a laptop to 10 12 determinants on a supercomputer

Despite the power and flexibility of configuration interaction (CI) based methods in computational chemistry, their broader application is limited by an exponential increase in both computational and storage requirements, particularly due to the substantial memory needed for excitation lists that are crucial for scalable parallel computing. Here, the objective of this work is to develop a new CI framework, namely, the small tensor product distributed active space (STP-DAS) framework, aimed at drastically reducing memory demands for extensive CI calculations on individual workstations or laptops, while simultaneously enhancing scalability for extensive parallel computing. Moreover, the STP-DAS framework can support various CI-based techniques, such as complete active space (CAS), restricted active space, generalized active space, multireference CI, and multireference perturbation theory, applicable to both relativistic (two- and four-component) and non-relativistic theories, thus extending the utility of CI methods in computational research. We conducted benchmark studies on a supercomputer to evaluate the storage needs, parallel scalability, and communication downtime using a realistic exact-two-component CASCI (X2C-CASCI) approach, covering a range of determinants from 10 9 to 10 12 . Additionally, we performed large X2C-CASCI calculations on a single laptop and examined how the STP-DAS partitioning affects performance.

Complete-active space self-consistent field↗
DOE OSTI2024

Collection of Disk Failure Events from Alpine, the Parallel File System for Summit Supercomputer

This dataset contains disk (HDD) failure events collected from the Alpine storage system of the Summit supercomputer, hosted at OLCF, spanning from January 4, 2019, to December 21, 2023 (a total of 4 years, 11 months, and 18 days), covering 89% of its operational lifetime. It includes 3,766 disk failure events, each recorded with its detection timestamp (in ISO 8601 format) and detailed by its location within the storage system - rack, enclosure, and drive slot number.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Frontier (HPE Cray EX) Exascale Supercomputer at the Oak Ridge Leadership Computing Facility

Frontier is the HPE Cray EX exascale supercomputer deployed and operated by the Oak Ridge Leadership Computing Facility (OLCF) at Oak Ridge National Laboratory (ORNL). Frontier is designed for large-scale modeling, simulation, and AI workloads and is built from HPE Cray EX system architecture with AMD CPUs and AMD Instinct GPU accelerators connected by the HPE Slingshot interconnect. System composition (representative production configuration): Frontier is composed of approximately 74 cabinets with 128 compute nodes per cabinet (~9,400 compute nodes total). Each compute node contains one 64-core AMD EPYC CPU and four AMD Instinct MI250X GPUs. Nodes are connected using HPE Slingshot (Slingshot-200 class) networking with multiple NIC ports per node providing high injection bandwidth. Frontier is connected to the Orion parallel file system (multi-tier Lustre) providing a large, center-wide high-performance storage namespace. Operational context: Frontier entered public prominence as the first system to reach No. 1 on the TOP500 list in May 2022 (HPL benchmark), establishing the first widely recognized exascale-era performance milestone. The system supports DOE Office of Science mission workloads and enables leadership-class computational science and AI for open science users.

AMD EPYC↗
DOE OSTI2020

GPU Lifetimes on Titan Supercomputer: Survival Analysis and Reliability

George Ostrouchov, Don Maxwell, Rizwan Ashraf, Mallikarjun Shankar, and James Rogers. 2020. GPU Lifetimes on Titan Supercomputer: Survival Analysis and Reliability. In Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (SC '20). Association for Computing Machinery, New York, NY, USA. Data and code for SC20 paper about Titan GPU reliability analysis: https://github.com/olcf/TitanGPULife. Includes R code to generate graphics for paper and additional analyses. See code/README for instructions. Includes original Titan GPU reliability data on over 100,000 collective hours of operation: data/titan.gpu.history.txt - history data, data/titan.service.txt - service nodes for exclusion. Includes output data files produced by code/TitanGPUmodel.Rmd: data/gc_full.csv - cleaned up data (see paper and R code); data/gc_summary_loc.csv - one record per GPU (variables: SN, time, nlife, nloc, last, col, row, cage, slot, node, max_loc_events, time_max_loc, dbe, dbe_loc, otb, otb_loc, out, batch, days, years, dead, dead_otb, dead_dbe) (see paper and R code). Includes .Rmd analysis document as TitanGPUmode.html. Includes Python code to process data/gc_full.csv into graphics from time-between-failure analyses: See code/tbf-analyses/README for instructions.

42 ENGINEERING↗
DOE OSTI2026

Providing Thermal Stability for an Exascale Supercomputer: A Case Study of Frontier's Cooling System

High performance computing (HPC) systems frequently produce large dynamic power swings, even under typical operating conditions, that can present a significant challenge for their direct-liquid cooling systems. Further, the primary cooling loops that must remove this waste heat have response times measured in minutes while the underlying HPC component thermal stress is measured in seconds. The per-socket power demand for both compute processing units (CPUs) and graphic processing units ( GPUs) continues to increase with each successive generation while case temperatures are declining. New HPC systems are expected to exacerbate the challenge of these dynamic power swings and the impact on effective and timely cooling systems. This paper describes the cooling and controls system for Oak Ridge National Laboratory’s Frontier Supercomputer, the first sustained exascale system, as a case study for this situation. The cooling and control system for Frontier demonstrates specific success, but with a number of trade-offs and decisions that suggest further design and operating optimizations for the community at large to consider.

42 ENGINEERING↗