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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 OSTI2017

Applying Graph Analytics to Understand Compute Core Usage and Publication Trends in a Petascale Supercomputing Facility

The Oak Ridge Leadership Computing Facility (OLCF) runs Titan, the No. 4 supercomputer in the world, to deliver over four billion compute core hours every year to several scientific domains, in their pursuit of leadership science. In this paper, we analyze four years worth of heterogeneous log data sources from the OLCF resource fabric, capturing metadata on entities such as users (2,546), scientific project allocations (674), jobs (1,352,402) and publications (1,146), to derive insights into the trends in core hour usage and publications, across 35 science domains. We have constructed a scalable graph to represent the OLCF entities and apply rich graph analytics for our analysis. Based on this, we have analyzed the metadata across five dimensions, namely (1) quantitative analysis of Titan system usage, (2) quantitative analysis of OLCF publications, (3) correlation analysis between system usage and publications, (4) text analysis to derive OLCF research trends, and (5) utilization of graph mining for association analysis. To the best of our knowledge, our work is the first of its kind to apply graph- based big data techniques to provide comprehensive insights on an HPC center's core hour usage and users' publication trends. Our results provide valuable details into an HPC center's core allocation program, measuring the productivity of scientific domains, the interplay between core usage and research output, accelerating collaboration, and in predicting new connections between resource entities.

Lee, Sangkeun (Matt)↗
DOE OSTI2013

Upgrade and benchmarking of a 4D treatment planning system for scanned ion beam therapy

Purpose: Upgrade and benchmarking of a research 4D treatment planning system (4DTPS) suitable for realistic patient treatment planning and treatment simulations taking into account specific requirements for scanned ion beam therapy, i.e., modeling of dose heterogeneities due to interplay effects and range changes caused by patient motion and dynamic beam delivery. Methods: The 4DTPS integrates data interfaces to 4D computed tomography (4DCT), deformable image registration and clinically used motion monitoring devices. The authors implemented a novel data model for 4D image segmentation using Boolean mask volume datasets and developed an algorithm propagating a manually contoured reference contour dataset to all 4DCT phases. They further included detailed treatment simulation and dose reconstruction functionality, based on the irregular patient motion and the temporal structure of the beam delivery. The treatment simulation functionality was validated against experimental data from irradiation of moving radiographic films in air, 3D moving ionization chambers in a water phantom, and moving cells in a biological phantom with a scanned carbon ion beam. The performance of the program was compared to results obtained with predecessor programs. Results: The measured optical density distributions of the radiographic films were reproduced by the simulations to (-2 {+-} 12)%. Compared to earlier versions of the 4DTPS, the mean agreement improved by 2%, standard deviations were reduced by 7%. The simulated dose to the moving ionization chambers in water showed an agreement with the measured dose of (-1 {+-} 4)% for the typical beam configuration. The mean deviation of the simulated from the measured biologically effective dose determined via cell survival was (617 {+-} 538) mGy relative biological effectiveness corresponding to (10 {+-} 9)%. Conclusions: The authors developed a research 4DTPS suitable for realistic treatment planning on patient data and capable of simulating dose delivery to a moving patient geometry for scanned ion beams. The accuracy and reliability of treatment simulations improved considerably with respect to earlier versions of the 4DTPS.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Development of Cross Section Library and Application Programming Interface (API)

The goal of NEAMS neutronics is to develop a high-fidelity deterministic neutron transport code termed PROTEUS for use on all reactor types of interest, but focused primarily on sodium-cooled fast reactors. While PROTEUS-SN has demonstrated good accuracy for homogeneous fast reactor problems and partially heterogeneous fast reactor problems, the simulation results were not satisfactory when applied on fully heterogeneous thermal problems like the Advanced Test Reactor (ATR). This is mainly attributed to the quality of cross section data for heterogeneous geometries since the conventional cross section generation approach does not work accurately for such irregular and complex geometries. Therefore, one of the NEAMS neutronics tasks since FY12 has been the development of a procedure to generate appropriate cross sections for a heterogeneous geometry core.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Quantifying the effect of 3D models on moment tensor results using synthetic data

Moment tensors provide vital information on seismic source properties for seismic events. Moment tensors require seismic wavespeed models to compute Green’s functions, which measure the impulse response between a given source and receiver. Traditionally, researchers have used one-dimensional velocity models to calculate Green’s functions since 1D Green’s functions are computationally cheap to compute. Local 1D velocity models can also accurately model waveforms at short distances (< 500 km). However, 1D velocity models do not account for lateral heterogeneity, which can cause significant misfit in tectonically complex regions such as the Middle East (Covellone and Savage, 2012). Green’s functions calculated using 3D seismic wavespeed models have been shown to perform better in tectonically complex regions (Covellone and Savage, 2012; Kintner and Modrak, 2022), so we are interested in quantifying the effect of considering 3D structure on moment tensor inversion results. The Middle East is an ideal study area for a synthetic moment tensor test for two reasons. Firstly, the Middle East is a tectonically complex region that has been heavily studied. Secondly, the Middle East has significant seismic activity throughout the region, but imperfect station coverage due to limited open data through large swaths of the domain. The tectonic complexity and uneven station coverage will test real-world performance even in a synthetic experiment.

58 GEOSCIENCES↗
DOE OSTI2024

Overview of NETL’s Low Temperature CO2 Electrolysis Research

This keynote lecture will briefly overview diverse research areas of National Energy Technology Laboratory (NETL) to advance energy and environmental sustainability along with carbon management. Our electrochemistry efforts on carbon conversion directly support the US goal of achieving carbon-free power sector by 2035 and net zero emissions by 2050. Since CO2 electroreduction is highly structure-sensitive, NETL ongoing research has been focused on the rational design and engineering of electrocatalysts to facilitate the CO2 conversion to desirable products with good selectivity, activity, and durability. Different classes and types of electrocatalytic materials will be covered in this talk, from well-defined atomic-scale model catalysts to heterogenous, scalable powder systems at nano- and micro-scale for “real world” performance evaluation. Several spectroscopic, microscopic, and electrochemical characterization techniques along with computational findings will be additionally discussed to gain more insights into the structure-activity relation. The last part of this seminar will provide more detail on how NETL has transitioned from the most common aqueous H-type reactor for lab-scale validation to more realistic full electrolyzer cell in bench-scale prototype. The knowledge, electrocatalytic materials, and device validation achieved from NETL in-house research will be translated to industrial sector for large scale deployment and the anticipated outcome will help advance the development of low temperature CO2 electrolysis technologies.

Nguyen Phan, Thuy Duong↗
DOE OSTI2018

A Reduced-Order Aggregated Model for Parallel Inverter Systems with Virtual Oscillator Control: Preprint

This paper introduces a reduced-order aggregated model for parallel-connected inverters controlled with virtual oscillator control (VOC). The premise of VOC is to modulate inverter dynamics to emulate those of nonlinear oscillators with the goal of realizing a stable ac microgrid in the absence of communication, synchronous generation, or a stiff grid. To obtain a reduced-order model for a system of parallel-connected inverters with VOC, we first formulate a set of scaling laws that describe how the controller and filter parameters of a given inverter depend on its voltage and power rating. Subsequently, we show that N parallel inverters which adhere to this scaling law can be modeled with the same structure and hence the same computational burden of the model of a single inverter. The proposed aggregate model is experimentally validated on a system of three parallel inverters with heterogeneous power ratings.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2018

OpenMP 4.5 Validation and Verification Suite for Device Offload

OpenMP has been widely adopted for shared memory systems for over a decade. With the heterogeneity trend in architectures rapidly growing, the programming model needed to evolve such that applications could not only be ported to traditional CPUs but also to accelerators often acting as discrete or integrated devices to CPUs. To that end, OpenMP started to provide support for heterogeneous systems since 2013 when the version 4.0 of the specification was ratified. OpenMP 4.5 is being enhanced to cover major requirements of Exascale Computing Project (ECP) applications. As a result it is time-critical to ensure that the implementations of the 4.5 features are correct and conforming to the specification. This paper focuses on building a Validation and Verification testsuite that will test and present results for several offloading features implemented in compilers such as Clang, IBM XL C/C++, CCE, and GCC. We have results for our testsuite on TITAN, Summitdev and Summit at the Oak Ridge National Lab. We will highlight some of the ambiguities we encountered in the process of validating and verifying feature implementations. We also make the testsuite available for anyone to use and will walk the readers through the infrastructure and the workflow of the testsuite. A website has been built to capture our efforts narrated in this paper https://crpl.cis.udel.edu/ompvvsollve.

Monsalve Diaz, Jose↗
DOE OSTI2012

Environment-based pin-power reconstruction method for homogeneous core calculations

Core calculation schemes are usually based on a classical two-step approach associated with assembly and core calculations. During the first step, infinite lattice assemblies calculations relying on a fundamental mode approach are used to generate cross-sections libraries for PWRs core calculations. This fundamental mode hypothesis may be questioned when dealing with loading patterns involving several types of assemblies (UOX, MOX), burnable poisons, control rods and burn-up gradients. This paper proposes a calculation method able to take into account the heterogeneous environment of the assemblies when using homogeneous core calculations and an appropriate pin-power reconstruction. This methodology is applied to MOX assemblies, computed within an environment of UOX assemblies. The new environment-based pin-power reconstruction is then used on various clusters of 3x3 assemblies showing burn-up gradients and UOX/MOX interfaces, and compared to reference calculations performed with APOLLO-2. The results show that UOX/MOX interfaces are much better calculated with the environment-based calculation scheme when compared to the usual pin-power reconstruction method. The power peak is always better located and calculated with the environment-based pin-power reconstruction method on every cluster configuration studied. This study shows that taking into account the environment in transport calculations can significantly improve the pin-power reconstruction so far as it is consistent with the core loading pattern. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Neutronics Analysis for ITER Diagnostic Generic Upper Port Plug

This paper presents new results of neutronics analysis performed for the updated design of the ITER Diagnostic Generic Upper Port Plug (DGUPP). Such analysis is performed regularly during the development of the ITER Ports design. Neutronics analysis is an important step in support of the development of ITER components irradiated by 14 MeV neutrons generated in D-T fusion thermonuclear reactions. The neutrons are born in the ITER tokamak plasma chamber and then impinge on the surrounding blanket and port plugs, after that they diffuse through shielding material of vacuum vessel components or could stream through the diagnostic channels and assembly gaps far away from plasma up to the bio-shield and in a small amount beyond it. While ITER machine is in operation it is inaccessible, after the shut-down it is planned to provide personnel access to the Upper Port Inter-Space Structure (UP ISS) behind the Port Plug via the corridors. Neutrons activate the ITER materials and those radioactive materials emit decay gammas during the shut-down causing a Shut-Down Dose Rate (SDDR) field distributed all around the activated materials. Decay gammas could also stream through the void channels. That emphasizes the need for calculation of decay gamma transport in evaluations of SDDR, which is reflected in the use of transport - activation interface code described in Section of Computational Modelling. The assessment of radiation environment (fluxes and SDDR) at DGUPP was focused on the port back-side area of UP ISS, where personnel access is planned along the ISS maintenance corridors. Minimization of SDDR at the front part of the ISS maintenance corridors was the target value for optimization of the DGUPP shielding and analysis of related neutronics effects. Following the dose ALARA (As Low As Reasonably Achievable) principle, every possibility to reduce SDDR should be investigated, emphasizing the importance of this analysis. The challenges of such analysis are inextricably connected with the engineering complexity of the ITER machine, with integration of many diagnostics systems having channels and gaps inside the ITER ports. Those gaps result in radiation streaming and negatively affect the shielding performance of the port plugs. The computational complication is caused by the need to model precisely the ITER geometry and then to run deep penetrating radiation transport in the substantially heterogenic toroidal geometry of ITER large-size tokamak, with 30 m height and diameter of its bio-shield. The whole mass of Upper Port Plug (UPP) could be up to 25 tons and it must be very precisely positioned inside the port opening in blanket and Vacuum Vessel. Facing the engineering challenges for the assembly of DGUPP, there were proposed two Project Change Requests (PCRs) No. 439 and 709 concerning the design updates of UPP/blanket interface and its remote handling.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2019

Parallel streaming between heterogeneous HPC resources for real-time analysis

Performing analysis or generating visualizations concurrently with high performance simulations can yield great benefits compared to post-processing data. Writing and reading large volumes of data can be reduced or eliminated, thereby producing an I/O cost savings. One such method for concurrent simulation and analysis is in transit - streaming data from the resource running the simulation to a separate resource running the analysis. In transit analysis can be beneficial since computational resources may not have certain resources needed for visualization and analysis (e.g. GPUs) and to reduce the impact of performing analysis tasks to the run time of the simulation. When sending and receiving data in transit, data redistribution mechanisms are needed in order to support heterogeneous data layouts that may be required by the simulation and analysis applications. The work described in this paper compares two mechanisms for on-the-fly data redistribution when streaming data in parallel between two distributed memory applications. Finally, our results show that it is often more advantageous to stream data in the same layout as the sender and redistribute data amongst processes on the receiving end than to stream data in the final layout needed by the receiver.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Large-scale inverse model analyses employing fast randomized data reduction: INVERSE MODELING WITH DATA REDUCTION

When the number of observations is large, it is computationally challenging to apply classical inverse modeling techniques. We have developed a new computationally efficient technique for solving inverse problems with a large number of observations (e.g., on the order of 10 7 or greater). Our method, which we call the randomized geostatistical approach (RGA), is built upon the principal component geostatistical approach (PCGA). We employ a data reduction technique combined with the PCGA to improve the computational efficiency and reduce the memory usage. Specifically, we employ a randomized numerical linear algebra technique based on a so-called “sketching” matrix to effectively reduce the dimension of the observations without losing the information content needed for the inverse analysis. In this way, the computational and memory costs for RGA scale with the information content rather than the size of the calibration data. Our algorithm is coded in Julia and implemented in the MADS open-source high-performance computational framework (http://mads.lanl.gov). We apply our new inverse modeling method to invert for a synthetic transmissivity field. Compared to a standard geostatistical approach (GA), our method is more efficient when the number of observations is large. Moreover, our method is capable of solving larger inverse problems than the standard GA and PCGA approaches. Thus, our new model inversion method is a powerful tool for solving large-scale inverse problems. The method can be applied in any field and is not limited to hydrogeological applications such as the characterization of aquifer heterogeneity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Evolution of global and local deformation in additively manufactured octet truss lattice structures

Additively manufactured lattice truss structures, often referred to as architected cellular materials, present significant advantages over conventional structures due to their unique characteristics such as high strength-to-weight ratios and surface area-to-volume ratios. These geometrically complex structures, however, come with concomitant challenges for qualification and inspection. In this study, compression testing interrupted with micro-computed tomography inspection was conducted to monitor the evolution of global and local deformation throughout the loading process of 304L stainless steel octet truss lattice structures. Both two- and three-dimensional image analysis techniques were leveraged to characterize geometric heterogeneities resulting from the laser powder bed fusion manufacturing process as well as track the structure throughout deformation. Variations from model-predicted behavior resulting from these heterogeneities are considered relative to the predicted and actual responses of the structures during compression to better understand, model, and predict the octet truss lattice structure compression response.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Transplatformer: translating toxicogenomic profiles between generations of platforms

Background Transcriptomic profiling technologies have advanced the analysis of biological and toxicological responses. However, substantial differences in probe design, dynamic range, gene coverage, and preprocessing pipelines across platforms introduce artifacts that limit cross-study integration and hinder the reuse of historical datasets. We aim to develop computational methods for accurate cross-platform translation to maximize the value of legacy resources. Results We present TransPlatformer a deep learning framework for translating gene expression profiles across heterogeneous toxicogenomics platforms. TransPlatformer employs a novel attention-based architecture to map high-dimensional fold-change vectors from legacy microarray technologies to current platforms. Models are trained and evaluated using DrugMatrix, spanning three technological generations. We investigate mixed-tissue, single-tissue, and cross-tissue training paradigms and benchmark performance against multilayer perceptron and matrix-completion baselines. In mixed-tissue training, TransPlatformer achieves a greater than 50% reduction in mean absolute error (0.043 vs. 0.09) and nearly doubles Pearson correlation ( ≈ 0.71 vs. 0.37) relative to baseline methods. Importantly, TransPlatformer preserves rare but biologically meaningful over- and under-expressed signals, with mean absolute error below 0.22. Single-tissue models yield further improvements for well-represented organs, such as a 10% reduction in liver mean absolute error, while underscoring the need for data augmentation strategies in low-sample tissues.ra Conclusions TransPlatformer provides an effective and scalable computational solution for cross-platform transcriptomic translation. By enabling biologically faithful harmonization of gene expression data, the proposed approach facilitates the reuse of legacy toxicogenomics datasets, enhances downstream biomarker discovery, and supports more reproducible predictive modeling in toxicology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

A 2D/1D coupling neutron transport method based on the matrix MOC and NEM methods

A new 2D/1D coupling method based on the matrix MOC method (MMOC) and nodal expansion method (NEM) is proposed for solving the three-dimensional heterogeneous neutron transport problem. The MMOC method, used for radial two-dimensional calculation, constructs a response matrix between source and flux with only one sweep and then solves the linear system by using the restarted GMRES algorithm instead of the traditional trajectory sweeping process during within-group iteration for angular flux update. Long characteristics are generated by using the customization of commercial software AutoCAD. A one-dimensional diffusion calculation is carried out in the axial direction by employing the NEM method. The 2D and ID solutions are coupled through the transverse leakage items. The 3D CMFD method is used to ensure the global neutron balance and adjust the different convergence properties of the radial and axial solvers. A computational code is developed based on these theories. Two benchmarks are calculated to verify the coupling method and the code. It is observed that the corresponding numerical results agree well with references, which indicates that the new method is capable of solving the 3D heterogeneous neutron transport problem directly. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Machine and Application Aware Partitioning for Adaptive Mesh Refinement Applications. In: HPDC '17 Proceedings of the 26th International Symposium on High-Performance Parallel and Distributed Computing

Load balancing and partitioning are critical when it comes to parallel computations. Popular partitioning strategies based on space filling curves focus on equally dividing work. The partitions produced are independent of the architecture or the application. Given the ever-increasing relative cost of data movement and increasing heterogeneity of our architectures, it is no longer sufficient to only consider an equal partitioning of work. Minimizing communication costs are equally if not more important. Our hypothesis is that an unequal partitioning that minimizes communication costs significantly can scale and perform better than conventional equal-work partitioning schemes. This tradeoff is dependent on the architecture as well as the application. We validate our hypothesis in the context of a finite-element computation utilizing adaptive mesh-refinement. Our central contribution is a new partitioning scheme that minimizes the overall runtime of subsequent computations by performing architecture and application-aware non-uniform work assignment in order to decrease time to solution, primarily by minimizing data-movement. We evaluate our algorithm by comparing it against standard space-filling curve based partitioning algorithms and observing time-to-solution as well as energy-to-solution for solving Finite Element computations on adaptively refined meshes. We demonstrate excellent scalability of our new partition algorithm up to $262,144$ cores on ORNL's Titan and demonstrate that the proposed partitioning scheme reduces overall energy as well as time-to-solution for application codes by up to 22.0%.

Fernando, Milinda↗
DOE OSTI2026

High-energy synchrotron X-ray multimodal computed tomography: enabling multiscale materials characterization at NSLS-II

We report the commissioning of a multimodal computed tomography experimental setup at the 28-ID-2 (XPD) beamline of the National Synchrotron Light Source II. This high-energy (>60 keV) resource features a tunable X-ray beam size ranging from several millimetres to a few micrometres and enables comprehensive characterization of high-Z materials—an essential capability for nuclear and advanced materials research. It provides four complementary computed tomography modalities: X-ray absorption, X-ray fluorescence, X-ray diffraction, and pair distribution function tomography. A case study using a custom-made heterogeneous sample demonstrates these abilities to simultaneously capture atomic, elemental, and morphological information. This unique combination of imaging, structural, and chemical sensitive methods provides a holistic approach to study complex materials with amorphous and crystalline systems across multiple length scales.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Double-buffered, heterogeneous CPU + GPU integral digestion algorithm for single-excitation calculations involving a large number of excited states

The most widely used quantum-chemical models for excited states are single-excitation theories, a category that includes configuration interaction with single substitutions, time-dependent density functional theory, and also a recently developed ab initio exciton model. When a large number of excited states are desired, these calculations incur a significant bottleneck in the “digestion” step in which two-electron integrals are contracted with density or density-like matrices. We present an implementation that moves this step onto graphical processing units (GPUs), and introduce a double-buffer scheme that minimizes latency by computing integrals on the central processing units (CPUs) concurrently with their digestion on the GPUs. An automatic code generation scheme simplifies the implementation of high-performance GPU kernels. For the exciton model, which requires separate excited-state calculations on each electronically coupled chromophore, the heterogeneous implementation described here results in speedups of 2–6× versus a CPU-only implementation. For traditional time-dependent density functional theory calculations, we obtain speedups of up to 5× when a large number of excited states is computed.

97 MATHEMATICS AND COMPUTING↗