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DOE OSTI2026

Energy-efficient scientific computing using chemical reservoirs

The rapid growth of computing demands driven by scientific computing, data analytics, and artificial intelligence (AI) advancements has exposed the limitations of traditional digital processing systems. These systems are nearing physical energy barriers, making significant gains in energy efficiency increasingly unattainable. As we advance toward post-exascale computing, disruptive approaches are critical to overcoming these limitations. Among emerging analog solutions, biochemical computing offers a transformative path for achieving orders-of-magnitude improvements in energy efficiency. By leveraging the natural optimization capabilities of chemical reaction networks (CRNs), biochemical systems have the potential to meet high-performance computing needs through natural scalability. However, numerous challenges remain, including theoretical limitations in mapping computational problems to CRNs and practical barriers in implementing biochemical computing devices. In this paper, we present a framework for chemical computation using biochemical systems and introduce key components of our approach for energy-efficient scientific computing. We showcase the feasibility of this framework by solving a system of ordinary differential equations by emulating a chemical reservoir device, demonstrating its potential for addressing modern computing challenges. This work lays a foundational step toward harnessing the computational power of chemistry to design energy-efficient, scalable, high-performance next-generation computing systems.

Johnson, Connah G. M. [Pacific Northwest National ↗

DOE OSTI2017

Faster than Real-Time Dynamic Simulation for Large-Size Power System with Detailed Dynamic Models using High-Performance Computing Platform

This paper presents a faster-than-real-time dynamic simulation software package that is designed for large-size power system dynamic simulation. It was developed on the GridPACKTM high-performance computing (HPC) framework. The key features of the developed software package include (1) faster-than-real-time dynamic simulation for a WECC system (17,000 buses) with different types of detailed generator, controller, and relay dynamic models, (2) a decoupled parallel dynamic simulation algorithm with optimized computation architecture to better leverage HPC resources and technologies, (3) options for HPC-based linear and iterative solvers, (4) hidden HPC details, such as data communication and distribution, to enable development centered on mathematical models and algorithms rather than on computational details for power system researchers, and (5) easy integration of new dynamic models and related algorithms into the software package.

Huang, Renke↗

DOE OSTI2023

Automatic Code Generation for High-Performance Graph Algorithms

Graph problems are common across fields of scientific computing and social sciences. However, despite their importance, implementing graph algorithms effectively on modern computing systems is a challenging task that requires significant programming effort and generally results in customized implementations. Current computing and memory hierarchies are not architected for irregular computations resulting in challenges for graph algorithms to achieve high performance on those architectures. In this paper, we present GraphX, a novel compiler framework and DSL designed to simplify the development of efficient graph algorithms and achieve high performance on modern computing systems. GraphX consists of a DSL for efficient implementation of graph algorithms, various optimizations, such as support for sparse linear algebra and workspace transformations, optimized graph primitives, including semiring and masking, and a high-performance code generation engine. Using GraphX, users can implement graph algorithms using a semantically-rich language with graph-oriented operators. GraphX uses these semantics to automatically generate efficient code for target architectures, increasing performance and portability across architectures. The composable nature of GraphX makes it possible to extend the set of optimizations and architectures without modifying the source code. We demonstrate GraphX outperforms state-of-the-art graph libraries, such as LAGraph, up to $3.7 speedup in semiring operations, $2.19 speedup in an important sparse computational kernel, and $9.05 speedup in graph processing algorithms.

compiler, graph algorithms, semiring, masking, wor↗

DOE OSTI2018

System Administration Tools

High Performance Computing clusters and supercomputers are expensive and complex systems to manage. The software tools to manage these systems are also aging to the point where they are no longer actively developed and their methodology is antiquated. There has been a surge of new methodologies and software tools developed by the cloud providers to maximize availability of services and scalability of server deployment. The authors would like to utilize these new software tools to distribute our proof of concept, named Kraken, that will be responsible for booting and managing LANL's HPC systems in the future

Peltz, Paul↗

DOE OSTI2023

Frequency Recovery in Power Grids Using High-Performance Computing

Maintaining electric power system stability is paramount, especially in extreme contingencies involving unexpected outages of multiple generators or transmission lines that are typical during severe weather events. Such outages often lead to large supply-demand mismatches followed by subsequent system frequency deviations from their nominal value. The extent of frequency deviations is an important metric of system resilience, and its timely mitigation is a central goal of power system operation and control. This paper develops a novel nonlinear model predictive control (NMPC) method to minimize frequency deviations when the grid is affected by an unforeseen loss of multiple components. Our method is based on a novel multi-period alternating current optimal power flow (ACOPF) formulation that accurately models both nonlinear electric power flow physics and the primary and secondary frequency response of generator control mechanisms. We develop a distributed parallel Julia package for solving the large-scale nonlinear optimization problems that result from our NMPC method and thereby address realistic test instances on existing high-performance computing architectures. Our method demonstrates superior performance in terms of frequency recovery over existing industry practices, where generator levels are set based on the solution of single-period classical ACOPF models.

nonlinear model predictive control↗

DOE OSTI2017

SharP: Towards Programming Extreme-Scale Systems with Hierarchical Heterogeneous Memory

The pre-exascale systems are expected to have a significant amount of hierarchical and heterogeneous on-node memory, and this trend of system architecture in extreme-scale systems is expected to continue into the exascale era. Along with hierarchical-heterogeneous memory, the system typically has a high-performing network and a compute accelerator. This system architecture is not only effective for running traditional High Performance Computing (HPC) applications (Big-Compute), but also running data-intensive HPC applications and Big-Data applications. As a consequence, there is a growing desire to have a single system serve the needs of both Big-Compute and Big-Data applications. Though the system architecture supports the convergence of the Big-Compute and Big-Data, the programming models have yet to evolve to support either hierarchical-heterogeneous memory systems or the convergence. In this work, we propose and develop the programming abstraction called SHARed data-structure centric Programming abstraction (SharP) to address both of these goals, i.e., provide (1) a simple, usable, and portable abstraction for hierarchical-heterogeneous memory and (2) a unified programming abstraction for Big-Compute and Big-Data applications. To evaluate SharP, we implement a Stencil benchmark using SharP, port QMCPack, a petascale-capable application, and adapt Memcached ecosystem, a popular Big-Data framework, to use SharP, and quantify the performance and productivity advantages. Additionally, we demonstrate the simplicity of using SharP on different memories including DRAM, High-bandwidth Memory (HBM), and non-volatile random access memory (NVRAM).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Method and apparatus for managing access to a memory

A method and apparatus for managing access to a memory of a computing system. A controller transforms a plurality of operations that represent a computing job into an operational memory layout that reduces a size of a selected portion of the memory that needs to be accessed to perform the computing job. The controller stores the operational memory layout in a plurality of memory cells within the selected portion of the memory. The controller controls a sequence by which a processor in the computing system accesses the memory to perform the computing job using the operational memory layout. The operational memory layout reduces an amount of energy consumed by the processor to perform the computing job.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

SharP

The pre-exascale systems are expected to have a significant amount of hierarchical and heterogeneous on-node memory, and this trend of system architecture in extreme-scale systems is expected to continue into the exascale era. along with hierarchical-heterogeneous memory, the system typically has a high-performing network ad a compute accelerator. This system architecture is not only effective for running traditional High Performance Computing (HPC) applications (Big-Compute), but also for running data-intensive HPC applications and Big-Data applications. As a consequence, there is a growing desire to have a single system serve the needs of both Big-Compute and Big-Data applications. Though the system architecture supports the convergence of the Big-Compute and Big-Data, the programming models and software layer have yet to evolve to support either hierarchical-heterogeneous memory systems or the convergence. A programming abstraction to address this problem. The programming abstraction is implemented as a software library and runs on pre-exascale and exascale systems supporting current and emerging system architecture. Using distributed data-structures as a central concept, it provides (1) a simple, usable, and portable abstraction for hierarchical-heterogeneous memory and (2) a unified programming abstraction for Big-Compute and Big-Data applications.

Venkata, Manjunath Gorentla↗

DOE OSTI2025

Characterization of Peripheral Neurophotonic Systems for High-Performance Human-Computer Interfaces (CRADA Final Report)

As part of the Cyclotron Road program, Morphosis Inc. sought to investigate a non-invasive neuromuscular sensing approach for use as an intuitive and secure human–computer interface. These highly miniaturized, wearable neural interfaces were completely non-invasive and maintained stable, high-bandwidth, long-term access to a user’s actions, intent, and identity, while offering an exceptionally high signal-to-noise ratio compared to contemporary neural recording technologies. The widespread adoption of neural interfaces had the potential to reshape how people interact with technology, with profound societal impacts. Millions worldwide suffered from movement and/or speech disabilities, and these tools had the potential to democratize access to technology to enhance autonomy and quality of life. More broadly, interfaces capable of accurately conveying intentions and safeguarding identities could serve as a cornerstone for privacy, trust, and personal authenticity in digital environments. The use of thought-driven control of digitally enabled devices and governance of digital identities had the potential to revolutionize relationships with technology, transforming how people learn, communicate, and interact with the world.

42 ENGINEERING↗

DOE OSTI2019

Systems and methods for estimation and prediction of battery health and performance

Systems and computer-implemented methods are used for analyzing battery information. The battery information may be acquired from both passive data acquisition and active data acquisition. Active data may be used for feature extraction and parameter identification responsive to the input data relative to an electrical equivalent circuit model to develop geometric-based parameters and optimization-based parameters. These parameters can be combined with a decision fusion algorithm to develop internal battery parameters. Analysis processes including particle filter analysis, neural network analysis, and auto regressive moving average analysis can be used to analyze the internal battery parameters and develop battery health metrics. Additional decision fusion algorithms can be used to combine the internal battery parameters and the battery health metrics to develop state-of-health estimations, state-of-charge estimations, remaining-useful-life predictions, and end-of-life predictions for the battery.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Measuring the impact of burst buffers on data-intensive scientific workflows

Science applications frequently produce and consume large volumes of data, but delivering this data to and from compute resources can be concerning, as parallel file system performance is not keeping up with compute and memory performance. To alter this I/O bottleneck, some systems have deployed burst buffers, but their impact on performance for real-world scientific workflow applications is still not clear. In this paper, we examine the impact of burst buffers through the remote-shared, allocatable burst buffers on the Cori system at NERSC. By running two data-intensive workflows, a high-throughput genome analysis workflow, and a subset of the SCEC high-performance CyberShake workflow, a production seismic hazard analysis workflow, we find that using burst buffers offers read and write improvements of an order of magnitude, and these improvements lead to increased job performance, and thereby increased overall workflow performance, even for long-running CPU-bound jobs.

42 ENGINEERING↗

DOE OSTI2017

Performance regression manager for large scale systems

System and computer program product to perform an operation comprising generating, based on a first output generated by a first execution instance of a command, a first output file specifying a value of at least one performance metric, wherein the first output file is formatted according to a predefined format, comparing the value of the at least one performance metric in the first output file to a value of the performance metric in a second output file, the second output file having been generated based on a second output generated by a second execution instance of the command, and outputting for display an indication of a result of the comparison of the value of the at least one performance metric of the first output file to the value of the at least one performance metric of the second output file.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Performance regression manager for large scale systems

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Neuromorphic overparameterisation and few-shot learning in multilayer physical neural networks

Abstract Physical neuromorphic computing, exploiting the complex dynamics of physical systems, has seen rapid advancements in sophistication and performance. Physical reservoir computing, a subset of neuromorphic computing, faces limitations due to its reliance on single systems. This constrains output dimensionality and dynamic range, limiting performance to a narrow range of tasks. Here, we engineer a suite of nanomagnetic array physical reservoirs and interconnect them in parallel and series to create a multilayer neural network architecture. The output of one reservoir is recorded, scaled and virtually fed as input to the next reservoir. This networked approach increases output dimensionality, internal dynamics and computational performance. We demonstrate that a physical neuromorphic system can achieve an overparameterised state, facilitating meta-learning on small training sets and yielding strong performance across a wide range of tasks. Our approach’s efficacy is further demonstrated through few-shot learning, where the system rapidly adapts to new tasks.

Science & Technology - Other Topics↗

DOE OSTI2015

A method for modeling laterally asymmetric proton beamlets resulting from collimation

Purpose: To introduce a method to model the 3D dose distribution of laterally asymmetric proton beamlets resulting from collimation. The model enables rapid beamlet calculation for spot scanning (SS) delivery using a novel penumbra-reducing dynamic collimation system (DCS) with two pairs of trimmers oriented perpendicular to each other. Methods: Trimmed beamlet dose distributions in water were simulated with MCNPX and the collimating effects noted in the simulations were validated by experimental measurement. The simulated beamlets were modeled analytically using integral depth dose curves along with an asymmetric Gaussian function to represent fluence in the beam’s eye view (BEV). The BEV parameters consisted of Gaussian standard deviations (sigmas) along each primary axis (σ{sub x1},σ{sub x2},σ{sub y1},σ{sub y2}) together with the spatial location of the maximum dose (μ{sub x},μ{sub y}). Percent depth dose variation with trimmer position was accounted for with a depth-dependent correction function. Beamlet growth with depth was accounted for by combining the in-air divergence with Hong’s fit of the Highland approximation along each axis in the BEV. Results: The beamlet model showed excellent agreement with the Monte Carlo simulation data used as a benchmark. The overall passing rate for a 3D gamma test with 3%/3 mm passing criteria was 96.1% between the analytical model and Monte Carlo data in an example treatment plan. Conclusions: The analytical model is capable of accurately representing individual asymmetric beamlets resulting from use of the DCS. This method enables integration of the DCS into a treatment planning system to perform dose computation in patient datasets. The method could be generalized for use with any SS collimation system in which blades, leaves, or trimmers are used to laterally sharpen beamlets.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2014

High Performance Computing Data Center [Fact Sheet]

The high performance computing (HPC) data center in the Energy Systems Integration Facility (ESIF) is designed to be one of the most energy efficient data centers in the world, featuring warm-water liquid cooling and waste heat capture and re-use. Its HPC capabilities support the breadth of research at NREL, leading to increased efficiency and lower costs for important technologies including solar photovoltaics, wind energy, energy storage, electric vehicles, and the large-scale integration of renewables with the grid. With its state-of-the-art computational modeling and predictive simulation capabilities, the HPC data center will reduce the risks and uncertainty that are often barriers to industry adopting new and innovative technologies, thereby accelerating the transformation of our nation’s energy system.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Using Modeling and Simulation to Complement Testing for Increased Understanding of Weapon Subassembly Response.

As part of Sandia’s nuclear deterrence mission, the B61-12 Life Extension Program (LEP) aims to modernize the aging weapon system. Modernization requires requalification and Sandia is using high performance computing to perform advanced computational simulations to better understand, evaluate, and verify weapon system performance in conjunction with limited physical testing. The Nose Bomb Subassembly (NBSA) of the B61-12 is responsible for producing a fuzing signal upon ground impact. The fuzing signal is dependent upon electromechanical impact sensors producing valid electrical fuzing signals at impact. Computer generated models were used to assess the timing between the impact sensor’s response to the deceleration of impact and damage to major components and system subassemblies. The modeling and simulation team worked alongside the physical test team to design a large-scale reverse ballistic test to not only assess system performance, but to also validate their computational models. The reverse ballistic test conducted at Sandia’s sled test facility sent a rocket sled with a representative target into a stationary B61-12 (NBSA) to characterize the nose crush and functional response of NBSA components. Data obtained from data recorders and high-speed photometrics were integrated with previously generated computer models in order to refine and validate the model’s ability to reliably simulate real-world effects. Large-scale tests are impractical to conduct for every single impact scenario. By creating reliable computer models, we can perform simulations that identify trends and produce estimates of outcomes over the entire range of required impact conditions. Sandia’s HPCs enable geometric resolution that was unachievable before, allowing for more fidelity and detail, and creating simulations that can provide insight to support evaluation of requirements and performance margins. As computing resources continue to improve, researchers at Sandia are hoping to improve these simulations so they provide increasingly credible analysis of the system response and performance over the full range of conditions.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2019

miniVite: A Graph Analytics Benchmarking Tool for Massively Parallel Systems

Benchmarking of high performance computing sys-tems can help provide critical insights for ef?cient design of computing systems and software applications. Although a large number of tools for benchmarking exist, there is a lack of rep-resentative benchmarks for the class of irregular computations as exempli?ed by graph analytics. In this paper, we propose miniVite as a representative graph analytics benchmark tool to test a variety of distributed-memory systems. Graph clustering, popularly known as community detection, is a prototypical graph operation used in numerous scienti?c computing and analytics applications. The goal of clustering is to partition a graph into clusters (or communities) such that each cluster consists of vertices that are densely connected within the cluster and sparsely connected to the rest of the graph. Modu-larity optimization is a popular technique for identifying clusters in a graph. Ef?cient parallelization of modularity optimization-based algorithms is challenging. One successful approach was conceived in Vite, a distributed-memory implementation of the Louvain algorithm that incorporates several heuristics. We introduce miniVite as a representative but simpli?ed variant of Vite, to serve as a prototypical graph analytics benchmarking tool. Unlike other graph-based methods such as breadth-?rst search and betweenness centrality, miniVite represents highly complex computational patterns stressing a variety of system features, which can provide crucial insight for co-design of future computing systems.

community detection, parallel, MPI↗