Search NASA⌕ Search

SEARCH · Search NASA

Results for “COMPUTING”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 793 records · Page 44

Argonne Leadership Computing Facility 2024 Operational Assessment Report

This Operational Assessment Report describes how the Argonne Leadership Computing Facility (ALCF) met or exceeded every goal set by DOE for the calendar year (CY) 2024. In CY 2024, the ALCF operated Polaris, an AMD and NVIDIA-based Hewlett Packard Enterprise (HPE) Apollo 6500 Gen10+ system that provides a powerful platform for breakthrough science and prepares applications and workloads for Aurora, Argonne National Laboratory’s Intel-HPE exascale computer. Since going into production in August 2022, Polaris has supported research teams from the DOE Exascale Computing Project (ECP), which concluded in 2024, and from ALCF’s Aurora Early Science Program (ESP). Polaris delivered a total of 2555.7K node-hours to 17 Innovative and Novel Computational Impact on Theory and Experiment (INCITE) 2024 projects and 601.6K node-hours to ASCR Leadership Computing Challenge (ALCC) projects (12 of which were awarded during the 2023–2024 ALCC year and 11 of which were awarded during the 2024–2025 ALCC year), as well as providing substantial time for Director’s Discretionary (DD) projects (966.2K node-hours). As Table ES.1 shows, Polaris performed exceptionally well in terms of overall availability (97.7 percent), scheduled availability (99.6 percent), and utilization (94.7 percent; Table 2.1). In CY 2024, ALCF supported more than 2,000 users. As of March 18, 2025, ALCF’s users have published 254 papers in peer-reviewed journals and technical proceedings.

97 MATHEMATICS AND COMPUTING↗

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape

Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the hardware and software have evolved, so have the theoretical and computational chemistry methods and algorithms. Parallel computers clearly changed the common computing paradigm in the late 1970s and 80s, and the field has again seen a paradigm shift with the advent of graphical processing units. This review explores the challenges and some of the solutions in transforming software from the terascale to the petascale and now to the upcoming exascale computers. While discussing the field in general, NWChem and its redesign, NWChemEx, will be highlighted as one of the early codesign projects to take advantage of massively parallel computers and emerging software standards to enable large scientific challenges to be tackled.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Perspective on Sustainable Computational Chemistry Software Development and Integration

The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer science. The emergence of new computational paradigms associated with exascale technologies also poses significant challenges that require a flexible forward strategy to take full advantage of existing and forthcoming computational resources. In this context, the sustainability and interoperability of computational chemistry software development are among the most pressing issues. In this perspective, we discuss software infrastructure needs and investments with an eye to fully utilize exascale resources and provide unique computational tools for next-generation science problems and scientific discoveries.

36 MATERIALS SCIENCE↗

Accelerated computation of lattice thermal conductivity using neural network interatomic potentials

We report with the development of the density functional theory (DFT) and ever-increasing computational capacity, an accurate prediction of lattice thermal conductivity based on the Boltzmann transport theory becomes computationally feasible, contributing to a fundamental understanding of thermal conductivity as well as a choice of the optimal materials for specific applications. However, steep costs in evaluating third-order force constants limit the theoretical investigation to crystals with high symmetry and few atoms in the unit cell. Currently, machine learning potentials are garnering attention as a computationally efficient high-fidelity model of DFT, and several studies have demonstrated that the lattice thermal conductivity could be computed accurately via the machine learning potentials. However, test materials were mostly crystals with high symmetries, and the applicability of machine learning potentials to a wide range of materials has yet to be demonstrated. Furthermore, establishing a standard training set that provides consistent accuracy and computational efficiencies across a wide range of materials would be useful. To address these issues, herein we compute lattice thermal conductivities at 300 K using neural network interatomic potentials. As test materials, we select 25 materials with diverse symmetries and a wide range of lattice thermal conductivities between 10 -1 and 10 3 Wm -1 K -1 . Among various choices of training sets, we find that molecular dynamics trajectories at 50–700 K consistently provide results at par with DFT for the test materials. In contrast to pure DFT approaches, the computational cost in the present approach is uniform over the test materials, yielding a speed gain of 2–10 folds. When a smaller reduced training set is used, the relative efficiency increases by up to ~50 folds without sacrificing accuracy significantly. The current work will broaden the application scope of machine learning potentials by establishing a robust framework for accurately computing lattice thermal conductivity with machine learning potentials.

36 MATERIALS SCIENCE↗

Computing resonant modes of accelerator cavities by solving nonlinear eigenvalue problems via rational approximation

Here, we present an efficient and reliable algorithm for solving a class of nonlinear eigenvalue problems arising from the modeling of particle accelerator cavities. The eigenvalue nonlinearity in these problems results from the use of waveguides to couple external power sources or to allow certain excited electromagnetic modes to exit the cavity. We use a rational approximation to reduce the nonlinear eigenvalue problem first to a rational eigenvalue problem. We then apply a special linearization procedure to turn the rational eigenvalue problem into a larger linear eigenvalue problem with the same eigenvalues, which can be solved by existing iterative methods. By using a compact scheme to represent both the linearized operator and the eigenvectors to be computed, we obtain a numerical method that only involves solving linear systems of equations of the same dimension as the original nonlinear eigenvalue problem. We refer to this method as a compact rational Krylov (CORK) method. We implemented the CORK method in the Omega3P module of the Advanced Computational Electromagnetic 3D Parallel (ACE3P) simulation suite and validated it by comparing the computed cavity resonant frequencies and damping Q factors of a small model problem to those obtained from a fitting procedure that uses frequency responses computed by another ACE3P module called S3P. We also used the CORK method to compute trapped modes damped in an ideal eight 9-cell SRF cavity cryomodule. This was the first time it was possible to compute these modes directly. The damping Q factors of the computed modes match well with those measured in experiments and the difference in resonant frequencies is within the range introduced by cavity imperfection. Therefore, the CORK method is an extremely valuable tool for computational cavity design.

43 PARTICLE ACCELERATORS↗

Diffractive optical computing in free space

Abstract Structured optical materials create new computing paradigms using photons, with transformative impact on various fields, including machine learning, computer vision, imaging, telecommunications, and sensing. This Perspective sheds light on the potential of free-space optical systems based on engineered surfaces for advancing optical computing. Manipulating light in unprecedented ways, emerging structured surfaces enable all-optical implementation of various mathematical functions and machine learning tasks. Diffractive networks, in particular, bring deep-learning principles into the design and operation of free-space optical systems to create new functionalities. Metasurfaces consisting of deeply subwavelength units are achieving exotic optical responses that provide independent control over different properties of light and can bring major advances in computational throughput and data-transfer bandwidth of free-space optical processors. Unlike integrated photonics-based optoelectronic systems that demand preprocessed inputs, free-space optical processors have direct access to all the optical degrees of freedom that carry information about an input scene/object without needing digital recovery or preprocessing of information. To realize the full potential of free-space optical computing architectures, diffractive surfaces and metasurfaces need to advance symbiotically and co-evolve in their designs, 3D fabrication/integration, cascadability, and computing accuracy to serve the needs of next-generation machine vision, computational imaging, mathematical computing, and telecommunication technologies.

36 MATERIALS SCIENCE↗

Neuromorphic scaling advantages for energy-efficient random walk computations

Neuromorphic computing, which aims to replicate the computational structure and architecture of the brain in synthetic hardware, has typically focused on artificial intelligence applications. What is less explored is whether such brain-inspired hardware can provide value beyond cognitive tasks. Here we show that the high degree of parallelism and configurability of spiking neuromorphic architectures makes them well suited to implement random walks via discrete-time Markov chains. Overall, these random walks are useful in Monte Carlo methods, which represent a fundamental computational tool for solving a wide range of numerical computing tasks. Using IBM’s TrueNorth and Intel’s Loihi neuromorphic computing platforms, we show that our neuromorphic computing algorithm for generating random walk approximations of diffusion offers advantages in energy-efficient computation compared with conventional approaches. We also show that our neuromorphic computing algorithm can be extended to more sophisticated jump-diffusion processes that are useful in a range of applications, including financial economics, particle physics and machine learning.

97 MATHEMATICS AND COMPUTING↗

Is stochastic thermodynamics the key to understanding the energy costs of computation?

The relationship between the thermodynamic and computational properties of physical systems has been a major theoretical interest since at least the 19th century. It has also become of increasing practical importance over the last half-century as the energetic cost of digital devices has exploded. Importantly, real-world computers obey multiple physical constraints on how they work, which affects their thermodynamic properties. Moreover, many of these constraints apply to both naturally occurring computers, like brains or Eukaryotic cells, and digital systems. Most obviously, all such systems must finish their computation quickly, using as few degrees of freedom as possible. This means that they operate far from thermal equilibrium. Furthermore, many computers, both digital and biological, are modular, hierarchical systems with strong constraints on the connectivity among their subsystems. Yet another example is that to simplify their design, digital computers are required to be periodic processes governed by a global clock. None of these constraints were considered in 20th-century analyses of the thermodynamics of computation. The new field of stochastic thermodynamics provides formal tools for analyzing systems subject to all of these constraints. We argue here that these tools may help us understand at a far deeper level just how the fundamental thermodynamic properties of physical systems are related to the computation they perform.

computation↗

Next Generation Workload Management System For Big Data on Heterogeneous Distributed Computing

The Large Hadron Collider (LHC), operating at the international CERN Laboratory in Geneva, Switzerland, is leading Big Data driven scientific explorations. Experiments at the LHC explore the fundamental nature of matter and the basic forces that shape our universe, and were recently credited for the discovery of a Higgs boson. ATLAS and ALICE are the largest collaborations ever assembled in the sciences and are at the forefront of research at the LHC. To address an unprecedented multi-petabyte data processing challenge, both experiments rely on a heterogeneous distributed computational infrastructure. The ATLAS experiment uses PanDA (Production and Data Analysis) Workload Management System (WMS) for managing the workflow for all data processing on hundreds of data centers. Through PanDA, ATLAS physicists see a single computing facility that enables rapid scientific breakthroughs for the experiment, even though the data centers are physically scattered all over the world. The scale is demonstrated by the following numbers: PanDA manages O(10 2 ) sites, O(10 5 ) cores, O(10 8 ) jobs per year, O(10 3 ) users, and ATLAS data volume is O(10 17 ) bytes. In 2013 we started an ambitious program to expand PanDA to all available computing resources, including opportunistic use of commercial and academic clouds and Leadership Computing Facilities (LCF). The project titled 'Next Generation Workload Management and Analysis System for Big Data' (BigPanDA) is funded by DOE ASCR and HEP. Extending PanDA to clouds and LCF presents new challenges in managing heterogeneity and supporting workflow. The BigPanDA project is underway to setup and tailor PanDA at the Oak Ridge Leadership Computing Facility (OLCF) and at the National Research Center "Kurchatov Institute" together with ALICE distributed computing and ORNL computing professionals. Our approach to integration of HPC platforms at the OLCF and elsewhere is to reuse, as much as possible, existing components of the PanDA system. Finally, we will present our current accomplishments with running the PanDA WMS at OLCF and other supercomputers and demonstrate our ability to use PanDA as a portal independent of the computing facilities infrastructure for High Energy and Nuclear Physics as well as other data-intensive science applications.

97 MATHEMATICS AND COMPUTING↗

Quantum Computing for High-Energy Physics: State of the Art and Challenges

Quantum computers offer an intriguing path for a paradigmatic change of computing in the natural sciences and beyond, with the potential for achieving a so-called quantum advantage—namely, a significant (in some cases exponential) speedup of numerical simulations. The rapid development of hardware devices with various realizations of qubits enables the execution of small-scale but representative applications on quantum computers. In particular, the high-energy physics community plays a pivotal role in accessing the power of quantum computing, since the field is a driving source for challenging computational problems. This concerns, on the theoretical side, the exploration of models that are very hard or even impossible to address with classical techniques and, on the experimental side, the enormous data challenge of newly emerging experiments, such as the upgrade of the Large Hadron Collider. In this Roadmap paper, led by CERN, DESY, and IBM, we provide the status of high-energy physics quantum computations and give examples of theoretical and experimental target benchmark applications, which can be addressed in the near future. Having in mind hardware with about 100 qubits capable of executing several thousand two-qubit gates, where possible, we also provide resource estimates for the examples given using error-mitigated quantum computing. The ultimate declared goal of this task force is therefore to trigger further research in the high-energy physics community to develop interesting use cases for demonstrations on near-term quantum computers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

2016 Final Reports from the Los Alamos National Laboratory Computational Physics Student Summer Workshop

The two primary purposes of LANL’s Computational Physics Student Summer Workshop are (1) To educate graduate and exceptional undergraduate students in the challenges and applications of computational physics of interest to LANL, and (2) Entice their interest toward those challenges. Computational physics is emerging as a discipline in its own right, combining expertise in mathematics, physics, and computer science. The mathematical aspects focus on numerical methods for solving equations on the computer as well as developing test problems with analytical solutions. The physics aspects are very broad, ranging from low-temperature material modeling to extremely high temperature plasma physics, radiation transport and neutron transport. The computer science issues are concerned with matching numerical algorithms to emerging architectures and maintaining the quality of extremely large codes built to perform multi-physics calculations. Although graduate programs associated with computational physics are emerging, it is apparent that the pool of U.S. citizens in this multi-disciplinary field is relatively small and is typically not focused on the aspects that are of primary interest to LANL. Furthermore, more structured foundations for LANL interaction with universities in computational physics is needed; historically interactions rely heavily on individuals’ personalities and personal contacts. Thus a tertiary purpose of the Summer Workshop is to build an educational network of LANL researchers, university professors, and emerging students to advance the field and LANL’s involvement in it.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA and Blue Origin Collaborative Assessment of Precision Landing Algorithms and Computing

NASA’s Safe and Precise Landing Integrated Capabilities Evolution (SPLICE) project is developing sensor, algorithm, and compute technologies for precision landing and hazard avoidance. These technologies are being tested as an integrated Precision Landing and Hazard Avoidance (PL&HA) system on Blue Origin’s New Shephard suborbital vehicle. A key goal for the computing element of this technology development is to characterize the performance of the SPLICE software workloads on the project’s Descent and Landing Computer (DLC). The DLC is a multi-core processor designed as a surrogate for NASA’s High-Performance Space Computer (HPSC). Measurements of the SPLICE workload performance on the DLC provides NASA insight on how PL&HA capabilities will perform on the HPSC, and guidance on how the SPLICE algorithms can be implemented to best utilize the DLC platform. This insight can also be used to derive requirements to guide trade studies on candidate computing architectures, for use on platforms like Blue Moon. NASA and Blue Origin are collaborating under an agreement to pursue this mutual benefit. Performance metrics collected are based on measurement of common compute resources such as percentage used of memory bandwidth, I/O utilization, interrupt latency, and kernel vs. user space code residency. Where possible existing performance counters and metrics that are part of the operating system kernel are used. As the design has a significant FPGA component, performance counters are identified and instantiated in the fabric to measure DMA performance and interface metrics. Collection of metrics is performed on the DLC with a representative workload that simulates a full landing cycle of the Blue Origin New Shepard vehicle. Consideration is given to the other compute implementations and whether they can run SPLICE algorithms at the same rate and with the same latency as the DLC. One option being considered is the use of a RISC-V soft core instantiated in a radiation resilient FPGA fabric such as the Xilinx KU60. Select algorithms from the SPLICE code will be run for comparison with the DLC. This paper describes how the DLC is instrumented to collect performance measurements of the SPLICE workloads, preliminary results from these measurements, and their implications on SPLICE algorithm implementation. The results of experimentation to derive candidate requirements for architecture trades on a PL&HA computing system are also presented.

computer performance↗

Improving Computational Efficiency of Prognostics Algorithms in Resource-Constrained Settings

In engineering and aerospace applications, it is vital to operational success to have insight into the expected performance and health of physical systems. The field of prognostics and health management provides quantitative methods for monitoring, predicting, and managing system health. Prognostics algorithms can be employed to assess the current state of a system, propagate the system throughout time, and predict potential anomalies or failures that may occur. While they can provide accurate prediction results, effective prognostics algorithms can be challenging to use in resource-constrained settings due to computational limitations and high computational latency, leading to obsolete predictions. Thus, computationally efficient and accurate algorithms are necessary for future remaining useful life predictions. In this work, we implement new algorithmic approaches for prediction, quantitatively compare them via a battery degradation use-case, and provide recommendations of potential improvements to a prognostics framework. One approach to prediction is through sampling, whereby the current state of a physical system is sampled many times and each sample is propagated forward until failure is reached, resulting in a distribution of failure values. To improve the efficiency of this process, we implemented five new algorithmic approaches to prediction, including three distinct sampling methods (standard Monte Carlo, Quasi-Monte Carlo, and Latin Hypercube Sampling), a variable time step algorithm, and a variable sample size algorithm. To compare the algorithms, we employ a variety of metrics designed specifically to analyze both computational efficiency and model accuracy. Our metrics include accuracy to compare the average predicted value to ground truth, mean absolute deviation to illustrate dispersion, specific percentile error to describe accuracy within a user-defined risk tolerance, and code run-time. To quantitatively analyze our results, we employ a use-case of degradation of a Lithium-ion battery. We use an electrochemistry-based model to describe the current health state of the battery, and implement our prediction algorithms to propagate forward in time until end-of-discharge (EOD) is reached. Notably, through this work it was found that none of our sampling approaches had a significant impact on computational efficiency or model accuracy in predicting EOD of the battery. We find that while the sampling methods are unique, the distributions they generate are similar, ultimately producing final predictions that are nearly identical. In exploring the effect of the time step within the prediction algorithm, we found that prediction accuracy was highly dependent on the time step used, and that implementing a variable time step within a particular prediction may provide an increase in computational efficiency while also maintaining prediction accuracy. Finally, implementing a variable sample size also affected prediction, and our results show that tuning both the magnitude and timing of the sample size adjustment can result in improved computation speed and maintained prediction accuracy. Taken together, our findings highlight the challenge of performing prognostics in resource-constrained settings, and illustrate the potential of developing new prediction algorithms to improve computational efficiency.

prognostics↗

Obfuscation for high-performance computing systems

An example method includes initializing, by an obfuscation computing system, communications with nodes in a distributed computing platform, the nodes including one or more compute nodes and a controller node, and performing at least one of: (a) code-level obfuscation for the distributed computing platform to obfuscate interactions between an external user computing system and the nodes, wherein performing the code-level obfuscation comprises obfuscating data associated with one or more commands provided by the user computing system and sending one or more obfuscated commands to at least one of the nodes in the distributed computing platform; or (b) system-level obfuscation for the distributed computing platform, wherein performing the system-level obfuscation comprises at least one of obfuscating system management tasks that are performed to manage the nodes or obfuscating network traffic data that is exchanged between the nodes.

97 MATHEMATICS AND COMPUTING↗

‘The Cloud is Not Not IT’: Ecological Change in Research Computing in the Cloud

Along with a number of other computing technologies, cloud computing services are increasingly being promoted as a way of enabling openness, reproducibility, and the acceleration of scientific work. While there have been a variety of studies of the cloud in terms of computing performance, there has been little empirical attention to the changes going on around cloud computing at the level of work and practice. Through a qualitative, ethnographic study, we follow a cosmology research group’s transition from a shared high performance computing cluster to a cloud computing service, and examine the cloud service as a coordinative artifact being integrated into a larger ecology of existing practices and artifacts. We find that the transition involves both change and continuity in the group’s coordinative work and maintenance work, and point out some of the effects this adoption has on the group’s larger set of practices. Finally, we discuss practical implications this has for the broader adoption of cloud computing in university-based scientific work.

97 MATHEMATICS AND COMPUTING↗

Purchasing Power: Rivalry, Dissent, and Computing Strategy in Supercomputer Selection at Los Alamos

In the mid-1960s, the Laboratory at Los Alamos, a center of scientific computing since the Manhattan Project, embarked on a search for a new supercomputer intended to fulfill the growing need for computing power in nuclear weapons development. Although depicted at Los Alamos in later years as a smooth transition between vendors, the selection process was a contentious negotiation among computing experts and users over their differing visions of computing and its place at Los Alamos. Here, this paper argues that changing technical and political demands on weapons design, and Los Alamos' place in the rivalry between IBM and Control Data Corporation, further complicated the selection process, and challenged the traditional control and direction Los Alamos' computing strategy. The result was the formation of a new computing division, and a reframing of the debate over the long-standing management and purpose of computing at Los Alamos.

97 MATHEMATICS AND COMPUTING↗

MOLNs: A Cloud Platform for Interactive, Reproducible, and Scalable Spatial Stochastic Computational Experiments in Systems Biology Using PyURDME

Computational experiments using spatial stochastic simulations have led to important new biological insights, but they require specialized tools and a complex software stack, as well as large and scalable compute and data analysis resources due to the large computational cost associated with Monte Carlo computational workflows. The complexity of setting up and managing a large-scale distributed computation environment to support productive and reproducible modeling can be prohibitive for practitioners in systems biology. This results in a barrier to the adoption of spatial stochastic simulation tools, effectively limiting the type of biological questions addressed by quantitative modeling. In this paper, we present PyURDME, a new, user-friendly spatial modeling and simulation package, and MOLNs, a cloud computing appliance for distributed simulation of stochastic reaction-diffusion models. In conclusion, MOLNs is based on IPython and provides an interactive programming platform for development of sharable and reproducible distributed parallel computational experiments.

97 MATHEMATICS AND COMPUTING↗

LLNL Response to the DOE ASCR RFI, "Stewardship of Software for Scientific and High-Performance Computing"

For decades, Lawrence Livermore National Laboratory (LLNL) has been engaged in significant research, development, and support for software to enable scientific computing and, particularly, the use of high performance computing (HPC) in the NNSA mission space. In particular, the move in the mid-1990’s to simulation as a leading component of stockpile stewardship through the ASCI and the successor ASC programs, as well as the need for reliable data acquisition and control software for the National Ignition Facility, have been important drivers in building expertise in production-quality software development at LLNL. LLNL has also been a leader in the DOE SciDAC FASTMath Institute and the DOE Exascale Computing Project (ECP), both of which have striven to make scientific computing software – in particular, the enabling technologies underpinning simulation capabilities – more widely adopted and sustainable. As such, we believe that our experience can inform the broader goal of software stewardship for scientific and high-performance computing. LLNL strongly supports the formation of a new DOE ASCR program element in software stewardship and sustainment. Historically, DOE ASCR has funded applied mathematics and computer science research that has led to the development of important new capabilities and algorithms that are expressed as artifacts in research software. Such frameworks, libraries, and tools have seldom been directly funded to address the important issues of code maintenance, documentation, robustness, and community building. Software engineering and support have typically been done on the side in support of the ASCR-driven research products. DOE funding priorities have been slow to recognize that good software engineering, the kind that ensures research investments have more adoption and longevity, requires significant resources. Based upon our experiences, we have prepared this response to highlight the concerns and issues we believe to be important as DOE ASCR considers its role in scientific software stewardship. We believe that role is important and will require a significant investment of new funding to legitimately support the technologies past and future DOE ASCR investments have and will produce to facilitate their uptake and adoption in the broader scientific computing community. Following a summary of our involvement in scientific software development, the remainder our response is organized around the nine topics specifically identified in the RFI.

97 MATHEMATICS AND COMPUTING↗