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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 OSTI2024

Software stewardship and advancement of a high-performance computing scientific application: QMCPACK

Here, we provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum Monte Carlo open-source code targeting high-performance computing (HPC) systems. Aspects included are: (i) strategic expansion of continuous integration (CI) targeting CPUs, using GitHub Actions own runners, and NVIDIA and AMD GPUs used in pre-exascale systems, (ii) incremental reduction of memory leaks using sanitizers, (iii) incorporation of Docker containers for CI and reproducibility, and (iv) refactoring efforts to improve maintainability, testing coverage, and memory lifetime management. We quantify the value of these improvements by providing metrics to illustrate the shift towards a predictive, rather than reactive, maintenance approach. Our goal, in documenting the impact of these efforts on QMCPACK, is to contribute to the body of knowledge on the importance of research software engineering (RSE) for the stewardship and advancement of community HPC codes to enable scientific discovery at scale.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Object Proxy Patterns for Accelerating Distributed Applications

Workflow and serverless frameworks have empowered new approaches to distributed application design by abstracting compute resources. However, their typically limited or one-size-fits-all support for advanced data flow patterns leaves optimization to the application programmer—optimization that becomes more difficult as data become larger. The transparent object proxy, which provides wide-area references that can resolve to data regardless of location, has been demonstrated as an effective low-level building block in such situations. Here we propose three high-level proxy-based programming patterns—distributed futures, streaming, and ownership—that make the power of the proxy pattern usable for more complex and dynamic distributed program structures. We motivate these patterns via careful review of application requirements and describe implementations of each pattern. As a result, we evaluate our implementations through a suite of benchmarks and by applying them in three meaningful scientific applications, in which we demonstrate substantial improvements in runtime, throughput, and memory usage.

Distributed Computing↗
DOE OSTI2025

Optimizing Management of Persistent Data Structures in High-Performance Analytics

Large-scale data analytics workflows ingest massive input data into various data structures, including graphs and key-value datastores. These data structures undergo multiple transformations and computations and are typically reused in incremental and iterative analytics workflows. Persisting in-memory views of these data structures enables reusing them beyond the scope of a single program run while avoiding repetitive raw data ingestion overheads. Memory-mapped I/O enables persisting in-memory data structures without data serialization and deserialization overheads. However, memory-mapped I/O lacks the key feature of persisting consistent snapshots of these data structures for incremental ingestion and processing. The obstacles to efficient virtual memory snapshots using memory-mapped I/O include background writebacks outside the application’s control, and the significantly high storage footprint of such snapshots. To address these limitations, we present Privateer, a memory and storage management tool that enables storage-efficient virtual memory snapshotting while also optimizing snapshot I/O performance. Here, we integrated Privateer into Metall, a state-of-the-art persistent memory allocator for C++, and the Lightning Memory-Mapped Database (LMDB), a widely-used key-value datastore in data analytics and machine learning. Privateer optimized application performance by 1.22× when storing data structure snapshots to node-local storage, and up to 16.7× when storing snapshots to a parallel file system. Privateer also optimizes storage efficiency of incremental data structure snapshots by up to 11× using data deduplication and compression.

Computer science↗
DOE OSTI2025

Dispatch Manager for NEML2 Constitutive Model Calculations Embedded in MOOSE

This report describes the extended capabilities of the NEML2 constitutive modeling library, including a flexible and efficient work dispatching system designed to leverage both CPU and GPU resources. This enhancement addresses one of the primary computational challenges in large-scale simulations: the ability to distribute and execute batches of material model evaluations across heterogeneous computing devices. The new dispatch system introduces a modular set of dispatcher and scheduler classes that coordinate the flow of data and execution between devices. The dispatcher is responsible for efficiently packaging work, managing device-specific memory operations, and synchronizing results. This modularity allows for extensibility, making it straightforward to integrate additional computing backends in the future. From an implementation standpoint, the dispatcher system interfaces seamlessly with NEML2's existing models. They handle device-aware tensor operations, optimize memory transfers, and support asynchronous execution when applicable. This design ensures that batches of material points can be evaluated concurrently, substantially improving throughput compared to previous single-device or serial implementations. These improvements not only enhance the raw performance of NEML2 but also improve its usability in multiscale and high-fidelity simulations, where the simultaneous evaluation of large material point batches is critical. Benchmarks included in the report demonstrate the system’s scalability, highlighting its effectiveness when leveraging modern GPU architectures.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Performance Impact and Trade-Offs for Tuning Key Architectural Parameters on CPU+GPU Systems

In this work, we performed an initial design space exploration of an accelerated processing unit (APU)—a hybrid CPU+GPU architecture that integrates both compute units (CUs) and memory into a unified system. This integration aims to reduce data movement, enhance memory locality, and improve energy efficiency by enabling the CPU and GPU to share memory directly. This effort focused on the interplay of key design components—cache line size, the number of CUs, and main memory technology—and the trade-offs of each configuration were analyzed. This paper highlights the various configurations’ impact on memory accesses, data reuse, and power utilization. The results provide valuable insights that can be leveraged to optimize APU architectures for high-performance and energy-efficient computing and thus create a balanced architecture. This optimization can be achieved by adopting dynamic cache management, runtime CU scaling, and advanced memory integration, highlighting the potential of APUs to address critical challenges in compute, data movement, and memory power consumption.

Asifuzzaman, Kazi [ORNL] (ORCID:0000000240044791)↗
DOE OSTI2025

Enabling Efficient Sparse Computations using Linear Algebra Aware Compilers

This project developed the LAPIS compiler framework, built on the Multilevel Intermediate Representation (MLIR), to optimize sparse linear algebra operations and support performance portability across diverse architectures. The main innovation of LAPIS is the Kokkos dialect, which allows for lowering codes from a high productivity language to different architectures in an elegant way. The dialect also allows the conversion of lower-level MLIR code to C++ Kokkos code, facilitating the integration of scientific machine learning (SciML) models into applications. To extend LAPIS for distributed memory architectures, a new partition dialect was created to manage the distribution of sparse tensors and express communication patterns for sparse linear algebra operations. This dialect also supports the distributed execution of operators and includes algorithmic optimizations to minimize communication to improve performance. The project also demonstrates that MLIR can enable effective linear algebra-level optimizations, improving performance on different GPUs for both sparse and dense linear algebra kernels. Key applications of LAPIS include sparse linear algebra and graph kernels, TenSQL, a relational database management solution built on GraphBLAS, and the development of subgraph isomorphism and monomorphism kernels, showcasing performance portability. In summary, the LAPIS framework supports productivity, performance, portability, and distributed memory execution, while also enabling linear algebra-level optimizations that are challenging in traditional programming languages, with successful applications ranging from simple sparse linear algebra to complex graph kernels.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

VA EDH Advanced Software Pipeline Framework Report: Enhancing Automation and Scalability

The VA Environmental Determinants of Health (EDH) Advanced Software Pipeline Framework is designed to enhance the efficiency, scalability, and security of geospatial data processing workflows. This framework integrates modern data orchestration and containerization technologies, including Prefect for workflow automation, Docker for containerization, and PostgreSQL/PostGIS for geospatial data storage and analysis. It ensures standardized, reproducible, and automated data processing, supporting VA objectives related to substance use risk assessment and recovery research. The pipeline addresses key scalability and performance challenges through horizontal and vertical scaling, high-performance computing (HPC) integration, parallel processing, task caching, and dynamic resource allocation. These optimizations improve throughput and reduce latency, allowing the system to efficiently manage large and complex datasets. Additionally, security and compliance measures—such as data encryption (SSL), Role-Based Access Control (RBAC), and adherence to GDPR and HIPAA standards—safeguard sensitive information throughout data transmission and storage. A key implementation of this framework includes the automation of shelter list geolocation workflows, ensuring that up-to-date data is readily available for VA decision-making. Lessons learned from this project include the transition from in-memory processing to incremental storage writes, improving resource management and reliability. Future enhancements aim to expand automation, integrate AI-driven anomaly detection, and incorporate high-performance computing resources. This framework provides a scalable, secure, and adaptable solution for managing geospatial datasets, reinforcing the VA’s ability to support clinical and strategic initiatives through data-driven decision-making.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

DEDUPKV: A Space-Efficient and High-Performance Key-Value Store via Fine-Grained Deduplication

Log-Structured Merge Tree (LSM-tree) based key-value stores excel in write-intensive environments but suffer from data duplication, consuming up to 49% of storage space in LSM-tree-based key-value store deployments. Traditional solutions like compression and coarse-grained file system-level deduplication introduce overhead or have limited effectiveness. In this study, we propose DedupKV, a fine-grained deduplication framework tailored for LSM-tree, maximizing data reduction efficiency while minimizing write stalls and read overheads. DedupKV features three key innovations: (1) FLUSH-integrated inline deduplication, which removes duplicates during memory-to-storage writes; (2) WAL file-based offline deduplication, repurposing write-ahead logs to avoid double writes; and (3) elastic execution, dynamically balancing inline and offline deduplication based on memory pressure and workload intensity. Additionally, dynamic granularity management reduces deduplication metadata overhead. We implemented these four ideas in RocksDB for the first time and conducted experiments in a Linux environment. Our evaluation shows that WAL file-based offline deduplication and DedupKV outperform BlobDB by 33% and 23%, respectively, in write-heavy workloads, while reducing write amplification by 1.2 ×, 2 ×, and 1.6 × for real KV datasets.

Jamil, Safdar [Sogang University]↗
DOE OSTI2024

UMap: An application-oriented user level memory mapping library

Exploiting the prominent role of complex memories in exascale node architecture, the UMap page fault handler offers new capabilities to access large memory-mapped data sets directly. UMap provides flexible configuration options to customize page handling to each application, including analysis of massive observational and simulation data sets. The high-performance design features I/O decoupling, dynamic load balancing, and application-level controls. Page faults triggered by application threads and processes accessing data mapped to a UMapp’ed region are handled via the Linux userfaultfd protocol, an asynchronous message-oriented kernel-user communication mechanism that avoids the context switch penalty of traditional signal fault handlers. UMap is fully open source. In this paper, we give an overview of the UMap library architecture, its extensible plugin architecture, and the use/performance of UMap in emerging heterogeneous memory hierarchies such as near-node Non-volatile Memory (NVM) and network attached memories. We highlight new capabilities in two pagefault management plugins, the NetworkStore and SparseStore. We demonstrate the integration between UMap and multiple ECP products including Caliper, Metall, ZFP, Mochi, and Ripples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Temporal sequence transformer to advance long-term streamflow prediction

Accurate streamflow prediction is crucial for understanding climate change impacts on water resources and for effective management of extreme hydrological events. While Long Short-Term Memory (LSTM) networks have been the dominant data-driven approach for streamflow forecasting, recent advancements in transformer architectures for time series tasks have shown promise in outperforming traditional LSTM models. This study introduces a transformer-based model that integrates historical streamflow data with climatic variables to enhance streamflow prediction accuracy. We evaluated our transformer model against a benchmark LSTM across five diverse basins in the United States. Results demonstrate that the transformer architecture consistently outperforms the LSTM model across all evaluation metrics, highlighting its potential as a more effective tool for hydrological forecasting. This research contributes to the ongoing development of advanced AI techniques for improved water resource management and climate change adaptation strategies.

Singh, Ruhaan [Farragut High School]↗
DOE OSTI2025

Short-Term Forecasting of Thermostatic and Residential Loads Using Long Short-Term Memory Recurrent Neural Networks

Internet of Things (IoT) devices in smart grids enable intelligent energy management for grid managers and personalized energy services for consumers. Investigating a smart grid with IoT devices requires a simulation framework with IoT devices modeling. However, there lack comprehensive study on the modeling of IoT devices in smart grids. This paper investigates the IoT device modeling of a thermostatic load and implements the recurrent neural networks model for short-term load forecasting in this IoT-based thermostatic load. The recurrent neural network structure is leveraged to build a load forecasting model on temporal correlation. The temporal recurrent neural network layers including long short-term memory cells are employed to learn the data from both the simulation platform and New South Wales residential datasets. The simulation results are provided for demonstration.

electric load forecasting↗
DOE OSTI2025

SlimIO: Lightweight I/O Path Design for Write Isolation in FDP-backed In-Memory Databases

In-Memory Databases (IMDBs) are widely used with HPC applications to manage transient data, often using snapshot-based persistence for backups. Redis, a representative IMDB, employs both snapshot and Write-Ahead Log (WAL) mechanisms, storing data on persistent devices via the traditional kernel I/O path. This method incurs syscall overhead, I/O contention between processes, and SSD garbage collection (GC) delays. To address these issues, we propose SlimIO, which adopts I/O passthru to minimize syscall overhead and inter-process I/O interference. Additionally, it leverages Flexible Data Placement (FDP) SSDs as backup storage to avoid performance degradation from SSD GC. Experimental results show that SlimIO reduces snapshot time by up to 25%, increases query throughput by up to 30% during non-snapshot periods, and lowers 99.9%-ile latency by up to 50%. Furthermore, it achieves a write amplification factor (WAF) of 1.00, indicating no redundant internal writes, thus extending SSD lifespan.

Lee, Sangyun [Sogang University]↗
DOE OSTI2024

GPU-enabled extreme-scale turbulence simulations: Fourier pseudo-spectral algorithms at the exascale using OpenMP offloading

Fourier pseudo-spectral methods for nonlinear partial differential equations are of wide interest in many areas of advanced computational science, including direct numerical simulation of three-dimensional (3-D) turbulence governed by the Navier-Stokes equations in fluid dynamics. This paper presents a new capability for simulating turbulence at a new record resolution up to 35 trillion grid points, on the world's first exascale computer, Frontier, comprising AMD MI250x GPUs with HPE's Slingshot interconnect and operated by the US Department of Energy's Oak Ridge Leadership Computing Facility (OLCF). Key programming strategies designed to take maximum advantage of the machine architecture involve performing almost all computations on the GPU which has the same memory capacity as the CPU, performing all-to-all communication among sets of parallel processes directly on the GPU, and targeting GPUs efficiently using OpenMP offloading for intensive number-crunching including 1-D Fast Fourier Transforms (FFT) performed using AMD ROCm library calls. With 99% of computing power on Frontier being on the GPU, leaving the CPU idle leads to a net performance gain via avoiding the overhead of data movement between host and device except when needed for some I/O purposes. Memory footprint including the size of communication buffers for MPI_ALLTOALL is managed carefully to maximize the largest problem size possible for a given node count. Detailed performance data including separate contributions from different categories of operations to the elapsed wall time per step are reported for five grid resolutions, from 2048 3 on a single node to 32768 3 on 4096 or 8192 nodes out of 9408 on the system. Both 1D and 2D domain decompositions which divide a 3D periodic domain into slabs and pencils respectively are implemented. The present code suite (labeled by the acronym GESTS, GPUs for Extreme Scale Turbulence Simulations) achieves a figure of merit (in grid points per second) exceeding goals set in the Center for Accelerated Application Readiness (CAAR) program for Frontier. The performance attained is highly favorable in both weak scaling and strong scaling, with notable departures only for 2048 3 where communication is entirely intra-node, and for 32768 3 , where a challenge due to small message sizes does arise. Communication performance is addressed further using a lightweight test code that performs all-to-all communication in a manner matching the full turbulence simulation code. Performance at large problem sizes is affected by both small message size due to high node counts as well as dragonfly network topology features on the machine, but is consistent with official expectations of sustained performance on Frontier. Overall, although not perfect, the scalability achieved at the extreme problem size of 32768 3 (and up to 8192 nodes — which corresponds to hardware rated at just under 1 exaflop/sec of theoretical peak computational performance) is arguably better than the scalability observed using prior state-of-the-art algorithms on Frontier's predecessor machine (Summit) at OLCF. New science results for the study of intermittency in turbulence enabled by this code and its extensions are to be reported separately in the near future.

3D fast Fourier transform↗
DOE OSTI2025

Pushing the limits of NAND technology scaling with ferroelectrics

Artificial intelligence (AI) continues to drive transformative advancements across various industries. The data-intensive nature of AI training (and inferencing) has resulted in the generation of unprecedented volumes of data with machine-generated content surpassing human-generated data by more than 100-fold in 2025. Efficiently managing this data influx necessitates advanced digital storage technologies. However, traditional NAND flash memory, which is critical for supporting data flows in AI systems—alongside high-bandwidth memory, for AI training—faces fundamental scaling limitations as it approaches the 1000-layer milestone, encompassing more than 40 trillion transistors. This article delves into the potential of hafnia-based ferroelectric materials as a breakthrough solution to these challenges. Recent advancements indicate that the intrinsic limitations of ferroelectric field-effect transistors (FEFETs) can be mitigated through material and device-level engineering. These advancements enable FEFETs to meet the stringent density, reliability, and scalability requirements of future three-dimensional NAND technology. The role of ferroelectrics in addressing NAND scaling challenges and expanding storage capabilities presents a promising avenue for meeting the storage demands of the AI-driven era.

3D NAND↗
DOE OSTI2026

Knowledge-guided graph machine learning for spatially distributed prediction of daily discharge and nitrogen export dynamics

Spatially distributed prediction of streamflow and nitrogen export dynamics is essential for precision management of agricultural watersheds. While temporal deep learning models such as Long Short-Term Memory (LSTM) have shown strong performance at basin scales, their ability to generalize spatially is limited by insufficient representation of spatial dependencies and flow paths, particularly under data-scarce conditions. To address this gap, we propose HydroGraphNet, a knowledge-guided graph machine learning framework that integrates process-based knowledge and explicit spatial learning into temporal modeling. This framework incorporates directed graph topology to encode watershed connectivity and upstream inflows, with mass balance constraints to improve physical consistency. To enhance generalization in sparsely monitored regions, HydroGraphNet is pretrained on synthetic data generated by the SWAT+ (Soil and Water Assessment Tool Plus) model. We evaluated HydroGraphNet in the Upper Sangamon River Basin (44 HUC-12 subwatersheds, 2001–2020) against two LSTM baselines: a lumped basin-level model and a distributed variant. When benchmarked on SWAT+ simulations in pretraining, HydroGraphNet improved test NSEs by 8.9% (discharge) and 13.7% (NO₃–N load) in temporal extrapolation, and by 27.1% and 34.7% in spatial extrapolation, relative to the Lumped LSTM baseline. After fine-tuning with USGS monitoring data, the model achieved mean test NSE (KGE) scores of 0.768 (0.861) for discharge and 0.626 (0.664) for NO₃–N load, substantially outperforming baselines. Attribution analysis further highlighted the importance of upstream inflow representation and graph-based spatial learning in capturing cross-subwatershed dependencies. The model also reproduced seasonal hydrological and biogeochemical patterns consistent with known processes, demonstrating its robustness and process fidelity for spatially distributed prediction. Altogether, HydroGraphNet advances the integration of physical knowledge and spatially explicit learning in hydrological modeling, offering a generalizable framework for distributed modeling to support spatially targeted water quality management in data-scarce watersheds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

EV Forecasting-Based Model Predictive Control for Distribution System Congestion Mitigation

The uncoordinated charging of electric vehicles (EVs) in time and space brings congestion issues to the distribution network. This paper proposes an EV charging demand forecasting-based model predictive control (MPC) method for distribution system congestion management. To effectively forecast the time-series EV station charging demand, a hybrid forecasting model that integrates the long short-term memory network (LSTM) and Transformer is proposed. The Transformer-LSTM model is trained using a one-year real historical charging dataset of EV stations to forecast future charging demand in 15-minute intervals. This informs the MPC for distribution network congestion management and minimization of PV curtailment. Numerical results carried out on the modified IEEE 123-bus distribution system demonstrate that the proposed method can effectively resolve line congestion issues through EV smart charging and PV curtailment while outperforming other benchmarks.

ADVANCED PROPULSION SYSTEMS,SOLAR ENERGY↗
DOE OSTI2024

BCSR on GPU: A Way Forward Extreme-scale Graph Processing on Accelerator-enabled Frontier Supercomputer

Handling large graphs in a distributed environment requires effective partitioning across processors and efficient management of local partitions. In 2D partitioning, local graphs often become too sparse, making memory-efficient data structures crucial. Using the Compressed Sparse Row (CSR) format wastes space, especially for > 83% of vertices with empty edges for the sparse graphs. This study explores bit-CSR (BCSR), a modified CSR representation, on GPUs to reduce memory usage in graph computations. We achieved 16.67% memory savings on a sparse rmat dataset with 268 million vertices and 357 million edges, without performance degradation, supported by both theoretical and experimental storage savings of 33%. However, we observed a 1.7× slowdown in degree lookup times due to bitwise operations on AMD CPUs. This analysis highlights the potential of BCSR on GPUs for improving Graph500 benchmark performance on GPU-accelerated systems, such as the Frontier supercomputer.

Sattar, Naw Safrin↗
DOE OSTI2025

HDF5 in the exascale era: Delivering efficient and scalable parallel I/O for exascale applications

Accurately modeling real-world systems requires scientific applications at exascale to generate massive amounts of data and manage data storage efficiently. However, parallel input and output (I/O) faces challenges due to new application workflows and the state-of-the-art memory, interconnect, and storage architectures considered in exascale designs. The storage hierarchy has expanded with node-local persistent memory, solid-state storage, and traditional disk and tape-based storage, thus requiring efficiency at each layer and much more efficient data movement among these layers. This paper discusses how the ExaHDF5 project improved the I/O performance and data management for exascale architectures by enhancing HDF5, a widely used parallel I/O library. The team developed an Asynchronous I/O Virtual Object Layer (VOL) connector that allowed overlapping I/O with computation. They also created a Cache VOL to complement asynchronous I/O by incorporating fast storage layers, such as burst buffer and node-local storage, into the parallel I/O workflow through caching and staging data. Additionally, the team enabled data aggregation and I/O at the node level by using a Subfiling Virtual File Driver (VFD). To demonstrate superior I/O performance with HDF5 at exascale, the ExaHDF5 team collaborated with several exascale applications. In this paper, we show I/O performance improvements for three applications: Cabana (a particle-based simulation library), EQSIM (a regional earthquake simulation software), and E3SM (a climate system modeling library).

Asynchronous I/Ol↗