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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 793 records · Page 44

A fast and robust computational modeling approach for density and shape predictions in powder metallurgy hot isostatic pressing

Powder metallurgy hot isostatic pressing (PM-HIP) is an advanced manufacturing process that produces near-net-shape parts with high material utilization and uniform microstructures. PM-HIP is frequently used for producing small-scale parts with complicated geometries and is potentially economical for producing large-scale parts. However, excessive post-HIP shape distortions can reduce its effectiveness and economic advantage, especially for larger parts. A PM-HIP computational model can predict and help mitigate these distortions. However, due to complex deformation mechanisms and thermo-mechanical coupling present in PM-HIP processes, these non-linear computational models sometimes become numerically unstable. The numerical instabilities in these models can lead to very slow convergence or no convergence at all, which often translates to slow and unreliable models. These limitations are more pronounced in large models with complicated geometries. Hence, in this work, an alternative modeling approach is presented that improves numerical stability and computational performance. The presented approach achieves these improvements through approximating the fully coupled thermo-mechanical PM-HIP model as a decoupled model and adding inertial damping to the model’s mechanical part. In conclusion, a comparison with the fully coupled model indicated a slight dip in prediction accuracy (<5% error) but significant improvements in numerical stability (>20 times larger time step size) and computational performance (5-10 times speed-up with less computational resource usage) when using the presented approach.

Hot isostatic pressing↗

ChemComp: A Compilation Framework for Computing with Chemical Reaction Networks

The acceleration of scientific computation, data analytics, and artificial intelligence is driving a surge in computational requirements. Yet, state-of-the-art high-performance computing systems are approaching physical limitations that impede further significant improvements in energy efficiency. As we move towards post-exascale computing systems, innovative approaches are necessary to overcome this barrier in power consumption. Novel analog and hybrid digital-analog architectures hold promise for enhancing energy efficiency by several orders of magnitude. Biochemical computation stands out among the various solutions being explored due to its potential to enable new classes of devices with immense computational capabilities. These devices can capitalize on the inherent efficacy of biological cells in solving optimization problems and are scalable through increasing reaction system size or vessel capacity, potentially satisfying scientific computing's high-performance requirements. Nonetheless, several theoretical and practical limitations persist, including problem formulation and mapping to chemical reaction networks (CRNs) and implementation of actual CRN devices. In this paper, we propose a framework for biochemical computation using systems chemistry. We present the initial components of our approach: an abstract chemical reaction dialect implemented as a multi-level intermediate representation (MLIR) compiler extension and a pathway to represent mathematical problems with CRNs. To showcase the potential of this approach, we emulate a simplified chemical reservoir device. This work lays the groundwork for leveraging chemistry's computing potential in creating energy-efficient, high-performance computing systems tailored to contemporary computational needs.

artificial intelligence↗

An HPC benchmark survey and taxonomy for characterization

The field of High-Performance Computing (HPC) is defined by providing computing devices with highest performance for a variety of demanding scientific users. The tight co-design relationship between HPC providers and users propels the field forward, paired with technological improvements, achieving continuously higher performance and resource utilization. A key device for system architects, architecture researchers, and scientific users are benchmarks, allowing for well-defined assessment of hardware, software, and algorithms. Many benchmarks exist in the community, from individual niche benchmarks testing specific features, to large-scale benchmark suites for whole procurements. We survey the available HPC benchmarks, summarizing them in table form with key details and concise categorization, also through an interactive website. For categorization, we present a benchmark taxonomy for well-defined characterization of benchmarks.

Benchmarking↗

The Influence of Computer Architecture on Performance and Scaling for Hypersonic Flow Simulations

It is critical to understand how hypersonic simulation tools perform on a range of computational platforms. This information will aid in the acquisition of appropriate hardware and the potential refactoring of hypersonic codes to run on different systems. In this paper, we consider two representative high-speed reacting flow cases: a model Mach 8 hypersonic waverider glide vehicle and a model hydrocarbon-fueled hypersonic ramjet propulsion system. In both scenarios, the flow fields are in chemical non-equilibrium and are modeled by the multi-species reacting Navier-Stokes equations. For these simulations we use several hypersonic simulation tools, including US3D, Kestrel, FUN3D, and the JENRER© flow solver. We explore several high performance computing systems containing IntelR© XeonR© Platinum processors, AMD EPYCTM7702 processors, and NVIDIAR© Tesla V100 devices. We compare performance and strong scaling between the different systems.

CPU↗

Qualifying for the Green500: Experience with the newest generation of supercomputers at LANL

The High Performance Computing Division of Los Alamos National Laboratory recently brought four new supercomputing platforms on line: Trinity with separate partitions built around the Haswell and Knights Landing CPU architectures for capability computing and Grizzly, Fire, and Ice for capacity computing applications. The power monitoring infrastructure of these machines is significantly enhanced over previous supercomputing generations at LANL and all were qualified at the highest level of the Green500 benchmark. Here, this paper discusses supercomputing at LANL, the Green500 benchmark, and notes on our experience meeting the Green500's reporting requirements.

97 MATHEMATICS AND COMPUTING↗

Overcoming Challenges to Continuous Integration in HPC

Continuous integration (CI) has become a ubiquitous practice in modern software development, with major code hosting services offering free automation on popular platforms. CI offers major benefits, as it enables detecting bugs in code prior to committing changes. While high-performance computing (HPC) research relies heavily on software, HPC machines are not considered “common” platforms. This presents several challenges that hinder the adoption of CI in HPC environments, making it difficult to maintain bug-free HPC projects, and resulting in adverse effects on the research community. Here we explore the challenges that impede HPC CI, such as hardware diversity, security, isolation, administrative policies, and non-standard authentication, environments, and job submission mechanisms. We propose several solutions that could enhance the quality of HPC software and the experience of developers. Implementing these solutions would require significant changes at HPC centers, but if these changes are made, it would ultimately enable faster and better science.

97 MATHEMATICS AND COMPUTING↗

Thermosyphon Cooler Hybrid System for Water Savings in an Energy-Efficient HPC Data Center: Results from 24 Months and the Impact on Water Usage Effectiveness

In August 2016, the National Renewable Energy Laboratory (NREL) installed a thermosyphon hybrid cooling system to reduce water usage in its already extremely energy-efficient High-Performance Computing (HPC) Data Center. In its first year of use, the system saved 4,400 m3 (1.16 million gal) of water, and 7,950 m3 (2.10 million gal) during a 2-year period, cutting the use of water in the data center by about one-half. NREL's 930-m2 (10,000-ft2) HPC Data Center is often called the most energy-efficient data center in the world: it has achieved a trailing 12-month average power usage effectiveness of 1.034, and it features a chiller-less design, component-level warm-water liquid cooling, and waste heat capture and reuse. NREL considered the amount of water used by the cooling towers to be counter to the laboratory's sustainability mission, so a team of researchers from NREL, Sandia National Laboratories (Sandia), and Johnson Controls integrated the BlueStream thermosyphon cooler (TSC) - an advanced dry cooler that uses refrigerant in a passive cycle to dissipate heat - on the roof of NREL's Energy Systems Integration Facility, the building that houses the HPC Data Center. In combination with the existing cooling towers, the TSC forms an extremely water- and cost-efficient cooling system. In its first year of operation, on-site water usage effectiveness (WUE) was 0.70 L/kWh. In comparison, the WUE would be 1.27 L/kWh if NREL had continued using only heat-recovery and cooling towers. This on-site water savings was accomplished without negatively impacting the energy-efficient operation of the HPC Data Center. The TSC system technology has the potential for application in data centers around the world, and it is currently being implemented by Sandia. center by about one-half. NREL's 930-m2 (10,000-ft2) HPC Data Center is often called the most energy-efficient data center in the world: it has achieved a trailing 12-month average power usage effectiveness of 1.034, and it features a chiller-less design, component-level warm-water liquid cooling, and waste heat capture and reuse. NREL considered the amount of water used by the cooling towers to be counter to the laboratory's sustainability mission, so a team of researchers from NREL, Sandia National Laboratories (Sandia), and Johnson Controls integrated the BlueStream thermosyphon cooler (TSC) - an advanced dry cooler that uses refrigerant in a passive cycle to dissipate heat - on the roof of NREL's Energy Systems Integration Facility, the building that houses the HPC Data Center. In combination with the existing cooling towers, the TSC forms an extremely water- and cost-efficient cooling system. In its first year of operation, on-site water usage effectiveness (WUE) was 0.70 L/kWh. In comparison, the WUE would be 1.27 L/kWh if NREL had continued using only heat-recovery and cooling towers. This on-site water savings was accomplished without negatively impacting the energy-efficient operation of the HPC Data Center. The TSC system technology has the potential for application in data centers around the world, and it is currently being implemented by Sandia.

97 MATHEMATICS AND COMPUTING↗

Workshop on Advanced Computing for Connected and Automated Vehicles

To safely and reliably operate without a human driver, connected and automated vehicles (CAVs) require more advanced computing hardware and software solutions than are implemented today in vehicles that provide driver-assistance features. A workshop was held to discuss advanced microelectronics and computing approaches that can help meet future energy and computational requirements for CAVs. Workshop questions were posed as follows: will highly automated vehicles be viable with conventional computing approaches or will they require a step-change in computing; what are the energy requirements to support on-board sensing and computing; and what advanced computing approaches could reduce the energy requirements while meeting their computational requirements? At present, there is no clear convergence in the computing architecture for highly automated vehicles. However, workshop participants generally agreed that there is a need to improve the computing performance per watt by at least 10x to advance the degree of automation. Participants suggested that DOE and the national laboratories could play a near-term role by developing benchmarks for determining and comparing CAV computing performance, developing public data sets to support algorithm and software development, and contributing precompetitive advancements in energy efficient computing.

33 ADVANCED PROPULSION SYSTEMS↗

NLR HPC Eagle Jobs Data and Additional Energy Metrics

Overview: Anonymized job-level records from the Eagle high-performance computing (HPC) system at the National Laboratory of the Rockies (NLR). Each record represents a Slurm batch job with scheduling metadata, resource requests, resource utilization, CPU/GPU energy consumption, and efficiency metrics. Sensitive fields (user, account, job name) are replaced with cryptographic hashes. System & Timeframe: Eagle was a 2,000-node, 8-petaflop system operated at NLR from 2019–2024. Data covers the full operational lifetime of the system. Slurm data was processed nightly; timestamps are in Mountain Time. Funding provided by the U.S. Department of Energy, EERE. Files: esif.hpc.eagle.job-anon.zip — Core anonymized job records (Hive-partitioned Parquet) esif.hpc.eagle.job-anon-energy-metrics.zip — Same records with additional iLO and Ganglia energy metrics datacard.md — Full dataset documentation ~13.8 million rows, 62 variables. Readable with PyArrow, pandas, DuckDB, Apache Spark, or any Parquet-compatible tool. Data Collection: Jobs collected via sacct through a pipeline: Eagle Jobs API → Redpanda → StreamSets → HPCMON API → PostgreSQL. Node-level power from iLO (HP Integrated Lights-Out); GPU power from Ganglia monitoring, joined to jobs via node lists and time ranges. Preprocessing: Anonymization of name, user, and account fields via cryptographic hashing Derived columns: queue_wait, cpu_eff, max_mem_eff Simplified job state mapping (e.g., "CANCELLED BY 12345" → "CANCELLED") QoS accounting rules (buy-in, standby, or Slurm QoS value) CPU energy estimated from TDP (200W, Intel Xeon Gold 6154, 18 cores) Timezone-aware columns (_tz) sourced from LEX accounting database to correctly handle DST transitions Key Variables: Scheduling: job_id, partition, state_simple, submit_time_tz, start_time_tz, end_time_tz, queue_waitResources: nodes_req/used, processors_req/used, memory_req, wallclock_req/used, gpus_requested Efficiency: cpu_eff, max_mem_eff Energy: cpu_energy_tdp_estimated_max/used_watt_hours, node_energy_total_watt_hours (iLO), gpu0/1_energy_total_watt_hours (Ganglia) Partitions: bigmem, bigmem-8600, bigscratch, csc, dav, ddn, debug, gpu, haswell, long, mono, short, standard Job States: CANCELLED, COMPLETED, FAILED, NODE_FAIL, OUT_OF_MEMORY, PENDING, RUNNING, TIMEOUT QoS Levels: Unknown, normal, buy-in, debug, penalty, high, standby Important Notes: Non-_tz timestamp columns may be off by one hour across DST boundaries; use _tz columns for time difference calculations Energy fields are null for jobs without monitoring coverage Job step records and raw Slurm JSONB fields are excluded from this extract Do not attempt to re-identify individuals from hashed fields

97 MATHEMATICS AND COMPUTING↗

NASA Center for Climate Simulation (NCCS) Advanced Technology AT5 Virtualized Infiniband Report

The NCCS is part of the Computational and Information Sciences and Technology Office (CISTO) of Goddard Space Flight Center's (GSFC) Sciences and Exploration Directorate. The NCCS's mission is to enable scientists to increase their understanding of the Earth, the solar system, and the universe by supplying state-of-the-art high performance computing (HPC) solutions. To accomplish this mission, the NCCS (https://www.nccs.nasa.gov) provides high performance compute engines, mass storage, and network solutions to meet the specialized needs of the Earth and space science user communities

cloud↗

Parallel computing for power system climate resiliency: Solving a large-scale stochastic capacity expansion problem with mpi-sppy

Here we propose a nodal stochastic generation and transmission expansion planning model that incorporates the output from high-resolution global climate models through load and generation availability scenarios. We implement our model in Pyomo and perform computational studies on a realistically-sized test case of the California electric grid in a high performance computing environment. We propose model reformulations and algorithm tuning to efficiently solve this large problem using a variant of the Progressive Hedging Algorithm. We utilize the parallelization capabilities and overall versatility of mpi-sppy, exploiting its hub-and-spoke architecture to concurrently obtain inner and outer bounds on an optimal expansion plan. Initial results show that instances with 360 representative days on a system with over 8,000 buses can be solved to within 5% of optimality in under 4 h of wall clock time, a first step towards solving a large-scale power system expansion planning problem across a wide range of climate-informed operational scenarios.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Perform - A performance optimizing computer program for dynamic systems subject to transient loadings

A description and applications of a computer capability for determining the ultimate optimal behavior of a dynamically loaded structural-mechanical system are presented. This capability provides characteristics of the theoretically best, or limiting, design concept according to response criteria dictated by design requirements. Equations of motion of the system in first or second order form include incompletely specified elements whose characteristics are determined in the optimization of one or more performance indices subject to the response criteria in the form of constraints. The system is subject to deterministic transient inputs, and the computer capability is designed to operate with a large linear programming on-the-shelf software package which performs the desired optimization. The report contains user-oriented program documentation in engineering, problem-oriented form. Applications cover a wide variety of dynamics problems including those associated with such diverse configurations as a missile-silo system, impacting freight cars, and an aircraft ride control system.

Pilkey, W. D.↗

Preliminary Study on Fine-Grained Power and Energy Measurements on Grace Hopper GH200 with Open-Source Performance Tools

The increasing adoption of tightly integrated, heterogeneous architectures, combined with the slowdown of Moore’s law, has made application power and energy-driven optimizations critical to efficiently use high-performance computing systems. This paper introduces a newly developed open-source toolkit that seamlessly integrates the Linux real-time hardware monitoring program hwmon with the Performance Application Programming Interface and the Score-P performance measurement system, thereby enabling fine-grained power and energy measurements for high-performance computing applications. Our primary target platform is the Wombat test bed, which is a system based on the NVIDIA GH200 superchip. The toolkit can capture transient power peaks with high temporal resolution (50 ms) and, thanks to Score-P integration, can map power metrics to specific code regions, thereby providing actionable information on power-intensive operations and inefficiencies. The toolkit also provides a holistic view of both the power and the energy consumption of the entire GH200 superchip by covering all major components: the Grace CPU, the Hopper GPU, and the I/O subsystem. Experiments that use Locally Self-consistent Multiple Scattering, which is an application for first-principles calculations of materials developed at Oak Ridge National Laboratory, have demonstrated the tool’s ability to identify transient power spikes and uncover opportunities for energy-aware optimizations. Additionally, we introduce a Python-based utility for converting Open Trace Format 2 traces to Parquet format, thus enabling advanced data analysis for numerical integration methods applied to power data for accurate energy profiling.

Hernandez Mendoza, Oscar [ORNL] (ORCID:00000002538↗

Basic Research Needs for Microelectronics

Since the invention of the integrated circuit in 1958, advances in microelectronics have followed Moore’s law and other scaling laws. These have led to over a billion-fold increase in the number of transistors on a chip. The Department of Energy’s Office of Science (DOE-SC) programs have always been at the cutting edge of microelectronics, making major contributions to the scientific understanding, materials, and advanced instrumentation that enabled innovations to promote scaling. This has driven transformative advances in microelectronics for the challenging demands of DOE’s high performance computing and science facilities. Now, strong evidence exists that scaling is approaching its physical and economic limits, and yet, the growth of data-centric computing and sensor networks is redefining computing workloads and microelectronics needs. In addition, greatly improved microelectronics are needed for the nation’s electricity grid if it is to be energy-efficient, resilient to natural phenomena and intentional attack, and agile in adapting to fluctuations in demand and power generation. Sustained and rapid progress in microelectronics science and technology from millivolt to megavolt scales is thus essential if we are to continue pushing the boundaries of science within DOE, and more significantly, to continue to lead the global information and power technology revolution. In October 2018, DOE-SC convened a workshop to address Basic Research Needs for Microelectronics by a “co-design” approach. Participants focused on scientific issues associated with advanced microelectronics technologies for applications relevant to the DOE mission, including computing, power grid management, and science facility workloads. (Topics of direct relevance to quantum information science and quantum computing were outside the scope of this workshop.) The workshop was organized around microelectronics needs for three areas: 1) future DOE-SC facilities, 2) high performance computing beyond exascale (a billion billion calculations per second), and 3) power control, conversion, and detection for a modernized electrical grid and related high power applications. Panels were formed around each of these areas, with a fourth panel formed to address Crosscutting Research. Workshop participants were asked to focus on a co-design innovation ecosystem in which materials, chemistries, devices, systems, architectures, algorithms, and software are researched and developed in a closely integrated fashion, with feedback and interdisciplinary collaboration at each interface in this microelectronics technology hierarchy. The panels identified the five Priority Research Directions on the following page.

36 MATERIALS SCIENCE↗

Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible Fitting

Recent advances in cryo-electron microscopy (cryo-EM) have enabled modeling macromolecular complexes that are essential components of the cellular machinery. The density maps derived from cryo-EM experiments are often integrated with manual, knowledge or artificial intelligence driven, and physics-guided computational methods to build, fit, and refine molecular structures. Going beyond a single stationary- structure determination scheme, it is becoming more common to interpret the experimental data with an ensemble of models, which contributes to an average observation. Hence, there is a need to decide on the quality of an ensemble of protein structures on-the-fly, while refining them against the density maps. Here, we introduce such an adaptive decision making scheme during the molecular dynamics flexible fitting (MDFF) of biomolecules. Using RADICAL-Cybertools, and the new RADICAL augmented MDFF implementation (R-MDFF) is examined in high-performance computing environments for refinement of two protein systems, Adenylate Kinase and Carbon Monoxide Dehydrogenase. For the test cases, use of multiple replicas in flexible fitting with adaptive decision making in R-MDFF improves the overall correlation to the density by 40% relative to the refinements of the brute-force MDFF. The improvements are particularly significant at high, 2 - 3 Å, map resolutions. More importantly, the ensemble model captures key features of biologically relevant molecular dynamics that is inaccessible to a single-model interpretation. Finally, the pipeline is applicable to systems of growing sizes, which is demonstrated using ensemble refinement of capsid proteins from Chimpanzee adenovirus. The overhead for decision making remaining low and robust to computing environments. The software is publicly available on GitHub and includes a short user guide to install the R-MDFF on different computing environments, from local Linux based workstations to High Performance Computing (HPC) environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

COLLABORATIVE DEVELOPMENT PROJECTS - PHOTONIC MEMORY CONTROLLER MODULE (P-MCM)

As computational density for high-performance computing and big-data services continues to scale, performance scalability of next generation computing systems is becoming increasingly constrained by limitations in memory access, power dissipation and chip packaging. The processor-memory communication bottleneck, a major challenge in current multicore processors due to limited pin-out and power budget, presents a detrimental scaling barrier to data-intensive computing. A consortium team of small businesses and leading researchers that includes experts from photonics processor-memory architecture, III/V photonic laser design/fabrication, silicon photonics design/fabrication, photonics packaging and assembly, and FPGA-based high-performance memory controller IP development – to collaboratively develop a commercialization path for a Photonic Memory Controller Module (P-MCM).

97 MATHEMATICS AND COMPUTING↗