Search NASA⌕ Search

SEARCH · Search NASA

Results for “parallel system”

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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Quantum-parallel vectorized data encodings and computations on trapped-ion and transmon QPUs

Compact data representations in quantum systems are crucial for the development of quantum algorithms for data analysis. In this study, we present two innovative data encoding techniques, known as QCrank and QBArt, which exhibit significant quantum parallelism via uniformly controlled rotation gates. The QCrank method encodes a series of real-valued data as rotations on data qubits, resulting in increased storage capacity. On the other hand, QBArt directly incorporates a binary representation of the data within the computational basis, requiring fewer quantum measurements and enabling well-established arithmetic operations on binary data. We showcase various applications of the proposed encoding methods for various data types. Notably, we demonstrate quantum algorithms for tasks such as DNA pattern matching, Hamming weight computation, complex value conjugation, and the retrieval of a binary image with 384 pixels, all executed on the Quantinuum trapped-ion QPU. Furthermore, we employ several cloud-accessible QPUs, including those from IBMQ and IonQ, to conduct supplementary benchmarking experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Parallel Runtime Interface for Fortran (PRIF): A Multi-Image Solution for LLVM Flang

Fortran compilers that provide support for Fortran’s native parallel features often do so with a runtime library that depends on details of both the compiler implementation and the communication library, while others provide limited or no support at all. This paper introduces a new generalized interface that is both compiler- and runtime-library-agnostic, providing flexibility while fully supporting all of Fortran’s parallel features. The Parallel Runtime Interface for Fortran (PRIF) was developed to be portable across shared- and distributed-memory systems, with varying operating systems, toolchains and architectures. It achieves this by defining a set of Fortran procedures corresponding to each of the parallel features defined in the Fortran standard that may be invoked by a Fortran compiler and implemented by a runtime library. PRIF aims to be used as the solution for LLVM Flang to provide parallel Fortran support. This paper also briefly describes our PRIF prototype implementation: Caffeine.

Bonachea, Dan↗
DOE OSTI2020

Parallel three-dimensional simulations of quasi-static elastoplastic solids

Hypo-elastoplasticity is a flexible framework for modeling the mechanics of many hard materials under small elastic deformation and large plastic deformation. Under typical loading rates, most laboratory tests of these materials happen in the quasi-static limit, but there are few existing numerical methods tailor-made for this physical regime. Here, we extend to three dimensions a recent projection method for simulating quasi-static hypo-elastoplastic materials. The method is based on a mathematical correspondence to the incompressible Navier–Stokes equations, where the projection method of Chorin (1968) is an established numerical technique. We develop and utilize a three-dimensional parallel geometric multigrid solver employed to solve a linear system for the quasi-static projection. Our method is tested through simulation of three-dimensional shear band nucleation and growth, a precursor to failure in many materials. As an example system, we employ a physical model of a bulk metallic glass based on the shear transformation zone theory, but the method can be applied to any elastoplasticity model. We consider several examples of three-dimensional shear banding, and examine shear band formation in physically realistic materials with heterogeneous initial conditions under both simple shear deformation and boundary conditions inspired by friction welding.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

$\mathrm{Perturbo}$: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics

We report Perturbo is a software package for first-principles calculations of charge transport and ultrafast carrier dynamics in materials. The current version focuses on electron–phonon interactions and can compute phonon-limited transport properties such as the conductivity, carrier mobility and Seebeck coefficient. It can also simulate the ultrafast nonequilibrium electron dynamics in the presence of electron–phonon scattering. Perturbo uses results from density functional theory and density functional perturbation theory calculations as input, and employs Wannier interpolation to reduce the computational cost. It supports norm-conserving and ultrasoft pseudopotentials, spin–orbit coupling, and polar electron–phonon interactions for bulk and 2D materials. Hybrid MPI plus OpenMP parallelization is implemented to enable efficient calculations on large systems (up to at least 50 atoms) using high-performance computing. Taken together, Perturbo provides efficient and broadly applicable ab initio tools to investigate electron–phonon interactions and carrier dynamics quantitatively in metals, semiconductors, insulators, and 2D materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Energy-efficient Mott activation neuron for full-hardware implementation of neural networks

To circumvent the von Neumann bottleneck, substantial progress has been made towards in-memory computing with synaptic devices. However, compact nanodevices implementing non-linear activation functions are required for efficient full-hardware implementation of deep neural networks. Here, in this work, we present an energy-efficient and compact Mott activation neuron based on vanadium dioxide and its successful integration with a conductive bridge random access memory (CBRAM) crossbar array in hardware. The Mott activation neuron implements the rectified linear unit function in the analogue domain. The neuron devices consume substantially less energy and occupy two orders of magnitude smaller area than those of analogue complementary metal–oxide semiconductor implementations. The LeNet-5 network with Mott activation neurons achieves 98.38% accuracy on the MNIST dataset, close to the ideal software accuracy. We perform large-scale image edge detection using the Mott activation neurons integrated with a CBRAM crossbar array. Our findings provide a solution towards large-scale, highly parallel and energy-efficient in-memory computing systems for neural networks.

electrical and electronic engineering↗
DOE OSTI2022

Stochastic Vector Techniques in Ground-State Electronic Structure

Herein we review a suite of stochastic vector computational approaches for studying the electronic structure of extended condensed matter systems. These techniques help reduce algorithmic complexity, facilitate efficient parallelization, simplify computational tasks, accelerate calculations, and diminish memory requirements. While their scope is vast, we limit our study to ground-state and finite temperature density functional theory (DFT) and second-order many-body perturbation theory. More advanced topics, such as quasiparticle (charge) and optical (neutral) excitations and higher-order processes, are covered elsewhere. We start by explaining how to use stochastic vectors in computations, characterizing the associated statistical errors. Next, we show how to estimate the electron density in DFT and discuss effective techniques to reduce statistical errors. Finally, we review the use of stochastic vectors for calculating correlation energies within the second-order Møller-Plesset perturbation theory and its finite temperature variational form. Example calculation results are presented and used to demonstrate the efficacy of the methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

ddcMD.os

ddcMD is a general purpose molecular dynamics (MD) code that supports MPI parallelism. MD codes are used for simulation of particles systems and capture all the many-body effects of the underlying particle potential that defines the physical system. Though MD can be used to model systems from the subatomic to astrological length scales ddcMD is mainly focused on the atomic scale length scale, In this release of ddcMD the support will be mainly for systems using the coarse-grain Martini potential, a particle potential for biological systems.

Glosli, JamesN↗
DOE OSTI2026

REDI – Readiness Engine for Data Integration

The Readiness Engine for Data Integration (REDI) is an open-source framework for automating, standardizing, and assessing the process of preparing scientific data for AI training. REDI implements a five-stage pipeline (ingest, preprocess, transform, structure, output) with per-stage provenance instrumentation via Flowcept, domain-aware transformation logic (PII anonymization, regridding, graph encoding, and more), and built-in readiness assessment and validation modes. REDI has been evaluated across climate, proteomics, materials science, and nuclear fusion datasets, demonstrating near-ideal parallel scaling to 100 nodes on OLCF's Frontier system. REDI is deployable as an agent-callable skill in coding environments such as Claude Code and OpenAI Codex, and is complemented by SetGo for FAIR compliance and catalog publication.

Brewer, Wesley [Oak Ridge National Laboratory (ORN↗
DOE OSTI2022

Asynchronous domain decomposition methods for nonlinear PDEs

One- and two-level parallel asynchronous methods for the numerical solution of nonlinear systems of equations, especially those arising from (nonlinear) partial differential equations, are studied. The proposed methods are based on domain decomposition techniques. Local convergence theorems are presented in several cases, with appropriate hypotheses. Computational results on a shared memory multiprocessor machine for various problems exhibiting nonlinearities are reported, illustrating the potential of these asynchronous methods, especially for heterogeneous clusters.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Roles of Carburization and Oxidation on Transition-Metal Catalyzed Surface Reactions

Many industrial chemical transformation processes are based on reactions catalyzed by transition metals. In some cases the nano-size particles used as catalysts are synthesized simultaneously or right before the initiation of the main catalytic reaction. Synthesis treatments involve complex processes such as reductions followed by calcinations in oxygenated environments coupled to the presence of gases used for the main reaction. Synthesis details are crucial because they have important consequences on the catalyst shape, size, and chemical composition, and may also affect the structure and composition of the catalyst support. All these effects may alter the main catalyzed reaction in unexpected ways. This work focuses on the synthesis of the overall catalytic system that includes catalyst and support taking place in parallel with the initial stages of the main catalyzed reaction. Two important processes are characterized: carburization and oxidation of the transition metal catalyst during synthesis or initial stages of the main reaction. The objective is to understand how the coking mechanism coupled to surface oxidation and changes in the substrate influence the dry reforming of methane taken as a model reaction. The approach uses first principles computational methods to investigate the catalyst synthesis and characterization and catalytic reaction mechanisms. These studies are complemented with experimental characterization done by the group of Dr. Renu Sharma at the National Institute of Standards and Technology (unfunded collaborator) using high resolution transmission electron microscopy. Specific goals are to identify the role of the synthesis process on the initial nanocatalyst structure and composition, and to determine how that structure and composition may evolve after being exposed to the reactants atmosphere. These studies facilitate a systematic analysis of conditions where the nanoparticle composition can be optimized regarding activity and stability. Moreover, the fundamental study of catalyst/support interactions yields valuable insights for other catalytic processes and is a first step toward controlled nanocatalyst synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Methods and systems for fabricating high quality superconducting tapes

An MOCVD system fabricates high quality superconductor tapes with variable thicknesses. The MOCVD system can include a gas flow chamber between two parallel channels in a housing. A substrate tape is heated and then passed through the MOCVD housing such that the gas flow is perpendicular to the tape's surface. Precursors are injected into the gas flow for deposition on the substrate tape. In this way, superconductor tapes can be fabricated with variable thicknesses, uniform precursor deposition, and high critical current densities.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Methods and systems for fabricating high quality superconducting tapes

An MOCVD system fabricates high quality superconductor tapes with variable thicknesses. The MOCVD system can include a gas flow chamber between two parallel channels in a housing. A substrate tape is heated and then passed through the MOCVD housing such that the gas flow is perpendicular to the tape's surface. Precursors are injected into the gas flow for deposition on the substrate tape. In this way, superconductor tapes can be fabricated with variable thicknesses, uniform precursor deposition, and high critical current densities.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Methods and systems for fabricating high quality superconducting tapes

An MOCVD system fabricates high quality superconductor tapes with variable thicknesses. The MOCVD system can include a gas flow chamber between two parallel channels in a housing. A substrate tape is heated and then passed through the MOCVD housing such that the gas flow is perpendicular to the tape's surface. Precursors are injected into the gas flow for deposition on the substrate tape. In this way, superconductor tapes can be fabricated with variable thicknesses, uniform precursor deposition, and high critical current densities.

Majkic, Goran↗
DOE OSTI2022

Fixing Amdahl's Law within the Limits of Accelerated Systems: FALLACY

Closeout report for FALLACY project. The performance of Data Model Convergence Initiative (DMC) applications on parallel machines is far below the limit set by Amdahl’s law. Whether the machine is based on many-core, GPUs, FPGAs, or a heterogeneous combination, usually the most significant bottleneck is accessing data from the memory system. Aligning with DMC’s HW/architecture thrust, this project developed a set of memory-centric tools called ‘MemGaze’ that inform the HW/SW stack about an application’s memory behavior, including data access latency and diagnosing poor data layout and data composition. Our approach uses architectural modeling and analysis of workload data accesses.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Credit based flow control mechanism for use in multiple link width interconnect systems

Flow control credit management is provided when converting traffic from a first parallel link width on a first link to a second parallel link width on a second link A current value is calculated for a variable flow control credit exchange rate (R) associated with the first and second links. A first flow control credit indicator is received on the second link, and a credit amount calculated based on the first flow control credit indicator and R. A second flow control credit indicator for the credit amount is then transmitted on the first link.

42 ENGINEERING↗
DOE OSTI2020

Quantum Overlapping Tomography

It is now experimentally possible to entangle thousands of qubits, and efficiently measure each qubit in parallel in a distinct basis. To fully characterize an unknown entangled state of $\textit{n}$ qubits, one requires an exponential number of measurements in $\textit{n}$, which is experimentally unfeasible even for modest system sizes. By leveraging (i) that single-qubit measurements can be made in parallel, and (ii) the theory of perfect hash families, we show that all $\textit{k}$-qubit reduced density matrices of an $\textit{n}$ qubit state can be determined with at most $e^{\mathcal{O}}(k) \text{log}^2(n)$ rounds of parallel measurements. In this work, we provide concrete measurement protocols which realize this bound. As an example, we argue that with near-term experiments, every two-point correlator in a system of 1024 qubits could be measured and completely characterized in a few days. This corresponds to determining nearly 4.5 million correlators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Case Study: BESS Capacity Building for Malawi

To strengthen Malawi's national electricity grid and to enhance reliability, the government of Malawi and the Electricity Supply Corporation of Malawi are partnering with the Global Alliance for People and Planet to develop a 20-megawatt/30-megawatt-hour battery energy storage system at Kanengo, Malawi, expected to come online in 2026. In parallel, the Global Energy Alliance for People and Planet and the National Laboratory of the Rockies implemented a comprehensive technical capacity-building program to equip the Electricity Supply Corporation of Malawi, the Malawi Energy Regulatory Authority, and the Malawi University of Business and Applied Sciences with the expertise needed to plan, regulate, and operate advanced storage systems.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Systems and methods for application performance profiling and improvement

Methods for analyzing and improving a target computer application and corresponding systems and computer-readable mediums. A method includes receiving the target application. The method includes generating a parallel control flow graph (ParCFG) corresponding to the target application. The method includes analyzing the ParCFG by the computer system. The method includes generating and storing the modified ParCFG for the target application.

Leidel, John D.↗