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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

Converged Computing: A Best of Both Worlds of High-Performance Computing and Cloud

Collaboration between Cloud and High Performance Computing (HPC) communities has accelerated in the last half decade. A common goal to run batch workloads combined with a desire for reproducibility, automation, and optimization has led to successful projects that range from container technologies to workload management and security. This span of current and future work defines a novel “Converged Computing” paradigm that aims to combine the best of both worlds, both from a technological and cultural standpoint. Furthermore, in this Special Issue, we review common themes in the space, showcasing current work and encouraging a continued effort toward innovative ideas that will enable the next generations of scientific discovery.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Extending the length and time scales of Gram–Schmidt Lyapunov vector computations

Lyapunov vectors have found growing interest recently due to their ability to characterize systems out of thermodynamic equilibrium. The computation of orthogonal Gram–Schmidt vectors requires multiplication and QR decomposition of large matrices, which grow as N{sup 2} (with the particle count). This expense has limited such calculations to relatively small systems and short time scales. Here, we detail two implementations of an algorithm for computing Gram–Schmidt vectors. The first is a distributed-memory message-passing method using Scalapack. The second uses the newly-released MAGMA library for GPUs. We compare the performance of both codes for Lennard–Jones fluids from N=100 to 1300 between Intel Nahalem/Infiniband DDR and NVIDIA C2050 architectures. To our best knowledge, these are the largest systems for which the Gram–Schmidt Lyapunov vectors have been computed, and the first time their calculation has been GPU-accelerated. We conclude that Lyapunov vector calculations can be significantly extended in length and time by leveraging the power of GPU-accelerated linear algebra.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Galactos: computing the anisotropic 3-point correlation function for 2 billion galaxies

The nature of dark energy and the complete theory of gravity are two central questions currently facing cosmology. A vital tool for addressing them is the 3-point correlation function (3PCF), which probes deviations from a spatially random distribution of galaxies. However, the 3PCF's formidable computational expense has prevented its application to astronomical surveys comprising millions to billions of galaxies. We present Galactos, a high-performance implementation of a novel, O( N 2 ) algorithm that uses a load-balanced k-d tree and spherical harmonic expansions to compute the anisotropic 3PCF. Our implementation is optimized for the Intel Xeon Phi architecture, exploiting SIMD parallelism, instruction and thread concurrency, and significant L1 and L2 cache reuse, reaching 39% of peak performance on a single node. Galactos scales to the full Cori system, achieving 9.8 PF (peak) and 5.06 PF (sustained) across 9636 nodes, making the 3PCF easily computable for all galaxies in the observable universe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

High Performance Computing Facility Operational Assessment, CY 2011 Oak Ridge Leadership Computing Facility

Oak Ridge National Laboratory's Leadership Computing Facility (OLCF) continues to deliver the most powerful resources in the U.S. for open science. At 2.33 petaflops peak performance, the Cray XT Jaguar delivered more than 1.4 billion core hours in calendar year (CY) 2011 to researchers around the world for computational simulations relevant to national and energy security; advancing the frontiers of knowledge in physical sciences and areas of biological, medical, environmental, and computer sciences; and providing world-class research facilities for the nation's science enterprise. Users reported more than 670 publications this year arising from their use of OLCF resources. Of these we report the 300 in this review that are consistent with guidance provided. Scientific achievements by OLCF users cut across all range scales from atomic to molecular to large-scale structures. At the atomic scale, researchers discovered that the anomalously long half-life of Carbon-14 can be explained by calculating, for the first time, the very complex three-body interactions between all the neutrons and protons in the nucleus. At the molecular scale, researchers combined experimental results from LBL's light source and simulations on Jaguar to discover how DNA replication continues past a damaged site so a mutation can be repaired later. Other researchers combined experimental results from ORNL's Spallation Neutron Source and simulations on Jaguar to reveal the molecular structure of ligno-cellulosic material used in bioethanol production. This year, Jaguar has been used to do billion-cell CFD calculations to develop shock wave compression turbo machinery as a means to meet DOE goals for reducing carbon sequestration costs. General Electric used Jaguar to calculate the unsteady flow through turbo machinery to learn what efficiencies the traditional steady flow assumption is hiding from designers. Even a 1% improvement in turbine design can save the nation billions of gallons of fuel.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2015

Materials Frontiers to Empower Quantum Computing: A Report of a Workshop on Materials Opportunities for Quantum Computing

This is an exciting time at the nexus of quantum computing and materials research. The materials frontiers described in this report represent a significant advance in electronic materials and our understanding of the interactions between the local material and a manufactured quantum state. Simultaneously, directed efforts to solve materials issues related to quantum computing provide an opportunity to control and probe the fundamental arrangement of matter that will impact all electronic materials. An opportunity exists to extend our understanding of materials functionality from electronic-grade to quantum-grade by achieving a predictive understanding of noise and decoherence in qubits and their origins in materials defects and environmental coupling. Realizing this vision systematically and predictively will be transformative for quantum computing and will represent a qualitative step forward in materials prediction and control.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Accessing a P-27 Data Acquisition Computer from an Off-Site Computer Not Owned by LANL

The steps to access a LANL owned P-27 data acquisition (DAQ) computer from off site using a non-LANL computer are documented here. Two connection paths should be possible. The first uses an HTML5 connection directly from portal.lanl.gov, and the steps for this path follow some preliminaries. The second connection path again uses an HTML5 from connection to portal.lan.gov to a virtual Windows desktop to then access our DAQ computers. Instructions for this will be added later.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2010

Asynchronous broadcast for ordered delivery between compute nodes in a parallel computing system where packet header space is limited

Disclosed is a mechanism on receiving processors in a parallel computing system for providing order to data packets received from a broadcast call and to distinguish data packets received at nodes from several incoming asynchronous broadcast messages where header space is limited. In the present invention, processors at lower leafs of a tree do not need to obtain a broadcast message by directly accessing the data in a root processor's buffer. Instead, each subsequent intermediate node's rank id information is squeezed into the software header of packet headers. In turn, the entire broadcast message is not transferred from the root processor to each processor in a communicator but instead is replicated on several intermediate nodes which then replicated the message to nodes in lower leafs. Hence, the intermediate compute nodes become "virtual root compute nodes" for the purpose of replicating the broadcast message to lower levels of a tree.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Failure detection in high-performance clusters and computers using chaotic map computations

A programmable media includes a processing unit capable of independent operation in a machine that is capable of executing 10.sup.18 floating point operations per second. The processing unit is in communication with a memory element and an interconnect that couples computing nodes. The programmable media includes a logical unit configured to execute arithmetic functions, comparative functions, and/or logical functions. The processing unit is configured to detect computing component failures, memory element failures and/or interconnect failures by executing programming threads that generate one or more chaotic map trajectories. The central processing unit or graphical processing unit is configured to detect a computing component failure, memory element failure and/or an interconnect failure through an automated comparison of signal trajectories generated by the chaotic maps.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Numerically stable, scalable formulas for parallel and online computation of higher-order multivariate central moments with arbitrary weights

Formulas for incremental or parallel computation of second order central moments have long been known, and recent extensions of these formulas to univariate and multivariate moments of arbitrary order have been developed. Such formulas are of key importance in scenarios where incremental results are required and in parallel and distributed systems where communication costs are high. We survey these recent results, and improve them with arbitrary-order, numerically stable one-pass formulas which we further extend with weighted and compound variants. We also develop a generalized correction factor for standard two-pass algorithms that enables the maintenance of accuracy over nearly the full representable range of the input, avoiding the need for extended-precision arithmetic. We then empirically examine algorithm correctness for pairwise update formulas up to order four as well as condition number and relative error bounds for eight different central moment formulas, each up to degree six, to address the trade-offs between numerical accuracy and speed of the various algorithms. Finally, we demonstrate the use of the most elaborate among the above mentioned formulas, with the utilization of the compound moments for a practical large-scale scientific application.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

DOE Advanced Scientific Computing Advisory Committee (ASCAC) Report: Exascale Computing Initiative Review

On November 19, 2014, the Advanced Scientific Computing Advisory Committee (ASCAC) was charged with reviewing the Department of Energy’s conceptual design for the Exascale Computing Initiative (ECI). In particular, this included assessing whether there are significant gaps in the ECI plan or areas that need to be given priority or extra management attention. Given the breadth and depth of previous reviews of the technical challenges inherent in exascale system design and deployment, the subcommittee focused its assessment on organizational and management issues, considering technical issues only as they informed organizational or management priorities and structures. This report presents the observations and recommendations of the subcommittee.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2025

Neutron and x-ray computed tomography of a natural uranium tristructural isotropic (TRISO) fuel compact

A natural uranium-based, unirradiated tristructural isotropic (TRISO) fuel compact was nondestructively imaged using both X-ray (XCT) and neutron computed tomography (nCT). While XCT of compacts can provide information on fuel kernels, imaging artifacts preclude examination of the graphite matrix. In this work, nCT was used for the first time on a TRISO compact to examine the graphite matrix. A crack was clearly resolved within the graphite matrix, proving that nCT is a viable tool for nondestructive volumetric examination of the matrix material in TRISO fuel compacts. The XCT and nCT data were then fused together to create a more comprehensive dataset containing both matrix and fuel kernels.

36 - MATERIALS SCIENCE↗
DOE OSTI2013

Yield asymmetry design of magnesium alloys by integrated computational materials engineering

Deformation asymmetry of magnesium alloys is an important factor on machine design in the automobile industry. Represented by the ratio of compressive yield stress (CYS) against tensile yield stress (TYS), deformation asymmetry is strongly related to texture and grain size. A polycrystalline viscoplasticity model, modified intermediate Φ-model, is used to predict the deformation behavior of magnesium alloys with different grain sizes. Validated with experimental results, integrated computational materials engineering is applied to find out the route in achieving desired asymmetry via thermomechanical processing. For example, CYS/TYS in rolled texture is smaller than 1 under different loading directions. In other textures, such as extruded texture, CYS/TYS is large along the normal direction. Starting from rolled texture, asymmetry will increase to close to 1 along the rolling direction after being compressed to a strain of 0.2. Our modified Φ-model also shows that grain refinement increases CYS/TYS. Along with texture control, grain refinement also can optimize the yield asymmetry. After the grain size decreases to a critical value, CYS/TYS reaches to 1 because CYS increases much faster than TYS. By tailoring the microstructure using texture control and grain refinement, it is achievable to optimize yield asymmetry in wrought magnesium alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Visualization and Quantum Computation of Moire Superconductivity in Bilayer Graphene, Carbon Nanocones and Nanostrips

The purpose of this project is to visualize and study the electronic properties of carbon nanostructures. The principal structures studied are AA and AB (Bernal) stacked graphene bilayers, an 80C nanocone with pentagonal defects at its apex, and a 16C nanoring. Graphene and other based nanostructures have attracted much attention due to their unique electronic properties. For example, bilayer graphene shows superconductivity at certain magic angles of rotation. Open source molecular modeling and visualization programs like SAMSON, Avogadro, and VMD are utilized to generate the structures above. Using bond information in order to find nearest neighbors, an adjacency matrix can be generated from which the energy eigenvalues are solvable and are used to visualize the dispersion relation, free energy, persistent current, Green’s function, and entanglement entropy. The goal of this project is to study the effect of rotation on the electronic properties of bilayer graphene, particularly as it pertains to the magic angle where superconductivity occurs, as well as the electronic properties of the bilayer Moire patterns which emerge due to the superposition of the identical lattices at different angles. An important goal is to incorporate phonon interactions into the tight-binding model for carbon structures, and to utilize quantum based computing as a tool to find the ground state properties of these structures, particularly in the terminating case where boundary conditions have an effect.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Computational Reproducibility of Scientific Workflows at Extreme Scales

We propose an approach for improved reproducibility that includes capturing and relating provenance characteristics and performance metrics, in a hybrid queriable system, the ProvEn server. The system capabilities are illustrated on two use cases: scientific reproducibility of results in the ACME climate simulations and performance reproducibility in molecular dynamics workflows on HPC computing platforms.

provenance, Reproducibility, Climate & Earth Syste↗