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At least 487 records · Page 27

Connecting Performance Analysis and Visualization to Advance Extreme Scale Computing

In the first week of January 2014 Dagstuhl hosted a Perspectives Workshop on “Connecting Performance Analysis and Visualization to Advance Extreme Scale Computing”. The event brought together two previously separate communities – from Visualization and HPC Performance Analysis – to discuss a long term joined research agenda. The goal was to identify and address the challenges in using visual representations to understand and optimize the performance of extreme-scale applications running on today’s most powerful computing systems like climate modeling, combustion, material science or astro-physics simulations.

97 MATHEMATICS AND COMPUTING↗

Advanced Simulation and Computing FY13 Implementation Plan

The Stockpile Stewardship Program (SSP) is a single, highly integrated technical program for maintaining the surety and reliability of the U.S. nuclear stockpile. The SSP uses nuclear test data, computational modeling and simulation, and experimental facilities to advance understanding of nuclear weapons. It includes stockpile surveillance, experimental research, development and engineering programs, and an appropriately scaled production capability to support stockpile requirements. This integrated national program requires the continued use of experimental facilities and programs, and the computational enhancements to support these programs.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Advanced Simulation and Computing Fiscal Year 2016 Implementation Plan, Version 0

The Stockpile Stewardship Program (SSP) is an integrated technical program for maintaining the safety, surety, and reliability of the U.S. nuclear stockpile. The SSP uses nuclear test data, computational modeling and simulation, and experimental facilities to advance understanding of nuclear weapons. It includes stockpile surveillance, experimental research, development and engineering programs, and an appropriately scaled production capability to support stockpile requirements. This integrated national program requires the continued use of experimental facilities and programs, and the computational capabilities to support these programs. The purpose of this IP is to outline key work requirements to be performed and to control individual work activities within the scope of work. Contractors may not deviate from this plan without a revised WA or subsequent IP.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Preliminary Results of a New Deterministic Iterative Image Reconstruction Algorithm - Paper 117

Iterative reconstruction techniques have become the standard for Single Photon Emission Computed Tomography (SPECT). Advances in computing have allowed these techniques to incorporate more and more detail; however, computation time must be balanced against increased detail. Monte Carlo methods are generally used for modeling the physics of a SPECT study, but can have long computation times. Advances in Monte Carlo-based scatter correction have shown reasonable results, but scatter estimation by measuring narrow energy windows remains more common. An iterative reconstruction technique using a deterministic transport code has been proposed as an alternative. This paper presents preliminary results of the new technique in which the TITAN deterministic code completes the forward projection step in a maximum likelihood expectation maximization (ML-EM) reconstruction of SPECT data. The effectiveness of the deterministic algorithm is examined for a 2-dimensional phantom. This work demonstrates the feasibility of using the TITAN code in an iterative reconstruction algorithm. The appropriate deterministic parameters were chosen by comparing sinograms produced with different mesh sizes, quadrature sets, and anisotropic scattering orders. The TITAN code was then successfully used as the forward projection step in an iterative reconstruction algorithm with a 2-dimensional homogeneous phantom. The impact of deterministic parameters on reconstruction quality is being investigated, along with the incorporation of a smoothing filter. The TITAN source code is being modified to include the ML-EM algorithm and iteration steps. This will significantly improve computation time by eliminating the repeated reading and writing of files for each iteration and allowing some steps to be completed in parallel. Further testing of the new reconstruction algorithm for more realistic phantoms is also underway. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗

Surveying the LLNL WSC/CP DevOps Landscape - FY23 DevOps L2: Advanced Simulation and Computing (ASC) L2 Milestone 8542, "Spack Utilization in IC Code Projects”

This L2 milestone is a multifaceted review of DevOps practices across Weapon Simulation and Computing/Computational Physics (WSC/CP) Program, which includes Weapons, ICF, and Engineering simulation codes and supporting libraries. It complements the FY22 Spack/MARBL L2: Advanced Simulation and Computing (ASC) L2 Milestone 7904, “Workflow Portability Across Cloud Services”. The overall goal is to develop a path forward for improving DevOps practices in WSC/CP which will increase developer productivity, improve software quality, and speed up our ability to deliver capabilities to end users.

97 MATHEMATICS AND COMPUTING↗

ASCR@40: Highlights and Impacts of ASCR’s Programs

A report compiled by the ASCAC Subcommittee on the 40-year history of ASCR for the U.S. Department of Energy’s Office of Advanced Scientific Computing Research. The Office of Advanced Scientific Computing Research (ASCR) sits within the Office of Science in the Department of Energy (DOE). Per their web pages, “the mission of the ASCR program is to discover, develop, and deploy computational and networking capabilities to analyze, model, simulate, and predict complex phenomena important to the DOE.” This succinct statement encompasses a wide range of responsibilities for computing and networking facilities; for procuring, deploying, and operating high performance computing, networking, and storage resources; for basic research in mathematics and computer science; for developing and sustaining a large body of software; and for partnering with organizations across the Office of Science and beyond. While its mission statement may seem very contemporary, the roots of ASCR are quite deep—long predating the creation of DOE. Applied mathematics and advanced computing were both elements of the Theoretical Division of the Manhattan Project. In the early 1950s, the Manhattan Project scientist and mathematician John von Neumann, then a commissioner for the AEC (Atomic Energy Commission), advocated for the creation of a Mathematics program to support the continued development and applications of digital computing. Los Alamos National Laboratory (LANL) scientist John Pasta created such a program to fund researchers at universities and AEC laboratories. Under several organizational name changes, this program has persisted ever since, and would eventually grow to become ASCR.

97 MATHEMATICS AND COMPUTING↗

Assessing and advancing the potential of quantum computing: A NASA case study

Quantum computing is one of the most enticing computational paradigms with the potential to revolutionize diverse areas of future-generation computational systems. While quantum computing hardware has advanced rapidly, from tiny laboratory experiments to quantum chips that can outperform even the largest supercomputers on specialized computational tasks, these noisy-intermediate scale quantum (NISQ) processors are still too small and non-robust to be directly useful for any real-world applications. In this paper, we describe NASA’s work in assessing and advancing the potential of quantum computing. We discuss advances in algorithms, both near- and longer-term, and the results of our explorations on current hardware as well as with simulations, including illustrating the benefits of algorithm-hardware co-design in the NISQ era. This work also includes physics-inspired classical algorithms that can be used at application scale today. We discuss innovative tools supporting the assessment and advancement of quantum computing and describe improved methods for simulating quantum systems of various types on high-performance computing systems that incorporate realistic error models. We provide an overview of recent methods for benchmarking, evaluating, and characterizing quantum hardware for error mitigation, as well as insights into fundamental quantum physics that can be harnessed for computational purposes.

Rieffel, Eleanor G.↗

Advancing the fundamental understanding and scale-up of TRISO fuel coaters via advanced measurement and computational techniques

Tri-isotropic (TRISO) fuel particle coating is critical for the future use of nuclear energy produced byadvanced gas reactors (AGRs). The fuel kernels are coated using chemical vapor deposition in a spouted fluidized bed. The challenges encountered in operating TRISO fuel coaters are due to the fact that in modern AGRs, such as High Temperature Gas Reactors (HTGRs), the acceptable level of defective/failed coated particles is essentially zero. This specification requires processes that produce coated spherical particles with even coatings having extremely low defect fractions. Unfortunately, the scale-up and design of the current processes and coaters have been based on empirical approaches and are operated as black boxes. Hence, a voluminous amount of experimental development and trial and error work has been conducted. It has been clearly demonstrated that the quality of the coating applied to the fuel kernels is impacted by the hydrodynamics, solids flow field, and flow regime characteristics of the spouted bed coaters, which themselves are influenced by design parameters and operating variables. Further complicating the outlook for future fuel-coating technology and nuclear energy production is the fact that a variety of new concepts will involve fuel kernels of different sizes and with compositions of different densities. Therefore, without a fundamental understanding the underlying phenomena of the spouted bed TRISO coater, a significant amount of effort is required for production of each type of particle with a significant risk of not meeting the specifications. This difficulty will significantly and negatively impact the applications of AGRs for power generation and cause further challenges to them as an alternative source of commercial energy production. Accordingly, the proposed work seeks to overcome such hurdles and advance the scale-up, design, and performance of TRISO fuel particle spouted bed coaters. The overall objectives of the proposed work are to advance the fundamental understanding of the hydrodynamics by systematically investigating the effect of design and operating variables, to evaluate the reported dimensionless groups as scaling factors, and to establish a reliable scale-up methodology for the TRISO fuel particle spouted bed coaters based on hydrodynamic similarity via advanced measurement and computational techniques. An additional objective is to develop an on-line non-invasive measurement technique based on gamma ray densitometry (i.e. Nuclear Gauge Densitometry) that can be installed and used for coater process monitoring to ensure proper performance and operation and to facilitate the developed scale-up methodology. To achieve the objectives set for the project, the work will use optical probes and gamma ray computed tomography (CT) (for the measurements of solids/voidage holdup cross-sectional distribution and radial profiles along the bed height, spouted diameter, and fountain height) and radioactive particle tracking (RPT) (for the measurements of the 3D solids flow field, velocity, turbulent parameters, circulation time, solids lagrangian trajectories, and many other of spouted bed related hydrodynamic parameters). In addition, gas dynamic measurement techniques and pressure transducers will be utilized to complement the obtained information. The measurements obtained by these techniques will be used as benchmark data to evaluate and validate the computational fluid dynamic (CFD) models (two fluid model or discrete particle model) and their closures. The validated CFD models and closures will be used to facilitate the developed methodology for scale-up, design and hydrodynamic similarity. Successful execution of this work and the proposed tasks will advance the fundamental understanding of the coater flow field and quantify it for proper and safe design, scale-up, and performance. Such achievements will overcome the barriers to AGR applications and will help assure that the US maintains nuclear energy as a feasible option to meet the nation's needs for energy and environmental safety. In addition, the outcome of the proposed study will have a broader impact on other processes that utilize spouted beds, such as coal gasification, granulation, drying, catalytic reactions, etc.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Survey and Assessment of Computational Capabilities for Advanced (Non-LWR) Reactor Mechanistic Source Term Analysis.

A vital part of the licensing process for advanced (non-LWR) nuclear reactor developers in the United States is the assessment of the reactor’s source term, i.e., the potential release of radionuclides from the reactor system to the environment during normal operations and accident sequences. In comparison to source term assessments which follow a bounding approach with conservative assumptions, a mechanistic approach to modeling radionuclide transport, which realistically accounts for transport and retention phenomena, is expected to be used for advanced reactor systems. As the designs of advanced reactors increase in maturity and progress towards licensing, there is a need to advance modeling and simulation capabilities in analyzing the mechanistic source term (MST) of a prospective reactor concept. In the present work, a survey is provided of existing computational capabilities for the modeling of advanced reactors MSTs. The following reactors are considered: high temperature gas reactors (HTGR); molten salt reactors (MSR) which include salt-fueled reactors and fluoride salt-cooled high temperature reactors (FHR); and sodium- and lead-cooled fast reactors (SFR, LFR). A review of relevant codes which may be useful in providing information to MST analyses is also completed, including codes that have been used for source term analyses of LWRs, as well as those being developed for other aspects of advanced reactor system modeling such as reactor physics, thermal hydraulics, and chemistry. A discussion of MST modeling capabilities for each reactor type is provided with additional focus on important phenomena and functional requirements. Additionally, a comprehensive survey is provided of tools for consequence modeling such as atmospheric transport and dispersion (ATD).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

High Performance Computing Tools to Advance Materials Joining Technology

In this project, an in-house HPC finite element code was developed with novel computational schemes that provided fast and high-fidelity simulation capability for welding processes and allied manufacturing processes such as metal additive manufacturing processes. Benchmark comparison confirmed that, for the testing cases studied, the newly developed in-house code resulted in increases in computational speed in the ranges of 100x to 1000x depending on the size and complexity of the testing cases, when compared to today’s commercial welding process simulation tools. As demonstrated by the selected examples in this report, the breakthrough increases in computational simulation speeds achieved by the in-house HPC code means that high fidelity simulations of certain complex welding problems that would require months even years of computational time with today’s commercial code could be solved in two to three days. Similar order of magnitudes of reduction in computational times for metal additive manufacturing process were also achieved.

36 MATERIALS SCIENCE↗

2023 Operational Assessment Report: Argonne Leadership Computing Facility

In 2004, the U.S. Department of Energy’s (DOE’s) Advanced Scientific Computing Research (ASCR) program established the Leadership Computing Facility (LCF) with a mission to provide the world’s most advanced computational resources to the open science community. The LCF is a huge investment in the nation’s scientific and technological future, inspired by a growing demand for large-scale computing and its impact on science and engineering. The LCF operates two world-class centers in support of open science at Argonne National Laboratory (Argonne) and at Oak Ridge National Laboratory (Oak Ridge) and deploys diverse machines that are among the most powerful systems in the world today. The LCF ranks among the top U.S. scientific facilities delivering impactful science. The work performed at these centers informs policy decisions and advances innovations in far-reaching areas such as energy assurance, ecological sustainability, and global security. The leadership-class systems at Argonne and Oak Ridge operate around the clock every day of the year. The high level of services these centers provide and the exceptional science they produce justify their existence to the DOE Office of Science and the U.S. Congress

97 MATHEMATICS AND COMPUTING↗

Multi-level computational exploration of advanced combustion engine operating strategies

Advanced combustion engine (ACE) research is typically carried out on single-cylinder research engines. These engines are designed to tightly control fueling and conditions at intake valve closure (IVC) and to precisely measure in-cylinder conditions and emissions. However, to be able to measure and control engine operation so precisely, these research engines typically do not feature intake and exhaust tracts that resemble those in production engines, specifically in regards to turbomachinery, heat exchangers, and exhaust gas recirculation (EGR) systems. For this reason, these research engines are effective for understanding in-cylinder combustion parameters such as heat release rate, burn duration, combustion efficiency, pollutant formation, and exhaust valve opening (EVO) conditions. Here, this paper applies high fidelity simulations to determine the feasibility of achieving a chosen single cylinder engine operating point on a production type homogeneous charge compression ignition (HCCI) engine, using a partial fuel stratification (PFS) strategy. To accomplish this, a Converge 3 dimensional (3D) – computational fluid dynamics (CFD) model of the experimental combustion chamber and intake and exhaust runners was created to simulate the experimental engine. This model was used to simulate an operating point achieved experimentally, as well as to determine the sensitivity of the operating point to variations in intake pressure, intake temperature, injection timing, injected mass, and EGR fraction. The results from these simulations were fed into a 1-dimensional engine simulation created in AVL Boost, featuring production-type intake and exhaust systems, including turbomachinery and heat exchangers necessary to create the required IVC conditions. This full engine simulation was used to assess the cycle efficiency of the engine at the experimental operating condition, and to assess whether changes to this operating point in intake temperature, intake pressure, direct injection timing, or fueling are beneficial to the cycle efficiency and engine-out emissions. In addition, the sensitivity of promising engine operating points to injection timing and injection mass are determined to evaluate the potential stability of these operating points.

33 ADVANCED PROPULSION SYSTEMS↗

Exploring Plant Cis –Regulatory Elements at Single–Cell Resolution: Overcoming Biological and Computational Challenges to Advance Plant Research

Cis-regulatory elements (CREs) are important sequences for gene expression and for plant biological processes such as development, evolution, domestication, and stress response. However, studying CREs in plant genomes has been challenging. The totipotent nature of plant cells, coupled with inability to maintain plant cell types in culture and the inherent technical challenges posed by the cell wall have limited our understanding of how plant cell types acquire and maintain their identities and respond to the environment via CRE usage. Furthermore, advances in single cell epigenomics have revolutionized the field identifying cell-type-specific CREs. These new technologies have the potential to significantly advance our understanding of plant CRE biology, and shed light on how the regulatory genome gives rise to diverse plant phenomena. However, there are significant biological and computational challenges associated with analyzing single cell epigenomic datasets. In this review, we discuss the historical and foundational underpinnings of plant single-cell research, challenges and common pitfalls in analysis of plant single-cell epigenomic data, and highlight biological challenges unique to plants. Additionally, we discuss how the application of single-cell epigenomic data in various contexts stands to transform our understanding of the importance of CREs in plant genomes.

59 BASIC BIOLOGICAL SCIENCES↗

Argonne Leadership Computing Facility (2020 Operational Assessment Report)

In 2004, the U.S. Department of Energy’s (DOE’s) Advanced Scientific Computing Research (ASCR) program founded the Leadership Computing Facility (LCF) with a mission to provide the world’s most advanced computational resources to the open science community. The LCF is a huge investment in the nation’s scientific and technological future, inspired by a growing demand for capability computing and its impact on science and engineering.

97 MATHEMATICS AND COMPUTING↗

(U) Status of Trinity and Crossroads Systems

(U) This paper provides a general overview of current and future plans for the Advanced Simulation and Computing (ASC) Advanced Technology (AT) systems fielded by the New Mexico Alliance for Computing at Extreme Scale (ACES), a collaboration between Los Alamos Laboratory and Sandia National Laboratories. Additionally, this paper touches on research of technology beyond traditional CMOS. The status of Trinity, ASCs first AT system, and Crossroads, anticipated to succeed Trinity as the third AT system in 2020 will be presented, along with initial performance studies of the Intel Knights Landing Xeon Phi processors, introduced on Trinity. The challenges and opportunities for our production simulation codes on AT systems will also be discussed. Trinity and Crossroads are a joint procurement by ACES and Lawrence Berkeley Laboratory as part of the Alliance for application Performance at EXtreme scale (APEX) http://apex.lanl.gov.

97 MATHEMATICS AND COMPUTING↗

Empowering Scientific Discovery Through Computing at the Advanced Photon Source

This paper explores the challenges and solutions for managing and processing the vast amount of data generated by the Advanced Photon Source (APS), a synchrotron light source facility producing ultra-bright x-rays for diverse scientific domains. With 68 experimental beamlines covering materials research, biology, and more, the APS serves a wide user base across academia, government, and industry. The ongoing upgrade of the APS storage ring and installation of new instruments will amplify data generation and processing demands. This paper discusses the approach to address these demands through automated data processing using standardized workflows that produce faster scientific insights. The APS Data Management System coordinates various data related tasks to manage storage, data transfer, metadata cataloging, data processing, and interfaces with tools provided by Globus. Through integration with the Argonne Leadership Computing Facility (ALCF), APS users can efficiently access high-performance computing resources. Standardized workflows have led to reduced computational burdens on scientists and greater accessibility of high performance computing resources. We demonstrate how standardization and collaboration enable scientists to rapidly convert raw data into meaningful scientific results, establishing a streamlined path from data collection to analysis and ultimately to publication.

Parraga, Hannah↗