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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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At least 1,225 records · Page 68

Extreme-Scale Algorithms & Software Resilience (EASIR) Architecture-Aware Algorithms for Scalable Performance and Resilience on Heterogeneous Architectures

This project addresses both communication-avoiding algorithms, and reproducible floating-point computation. Communication, i.e. moving data, either between levels of memory or processors over a network, is much more expensive per operation than arithmetic (measured in time or energy), so we seek algorithms that greatly reduce communication. We developed many new algorithms for both dense and sparse, and both direct and iterative linear algebra, attaining new communication lower bounds, and getting large speedups in many cases. We also extended this work in several ways: (1) We minimize writes separately from reads, since writes may be much more expensive than reads on emerging memory technologies, like Flash, sometimes doing asymptotically fewer writes than reads. (2) We extend the lower bounds and optimal algorithms to arbitrary algorithms that may be expressed as perfectly nested loops accessing arrays, where the array subscripts may be arbitrary affine functions of the loop indices (eg A(i), B(i,j+k, k+3*m-7, …) etc.). (3) We extend our communication-avoiding approach to some machine learning algorithms, such as support vector machines. This work has won a number of awards. We also address reproducible floating-point computation. We define reproducibility to mean getting bitwise identical results from multiple runs of the same program, perhaps with different hardware resources or other changes that should ideally not change the answer. Many users depend on reproducibility for debugging or correctness. However, dynamic scheduling of parallel computing resources, combined with nonassociativity of floating point addition, makes attaining reproducibility a challenge even for simple operations like summing a vector of numbers, or more complicated operations like the Basic Linear Algebra Subprograms (BLAS). We describe an algorithm that computes a reproducible sum of floating point numbers, independent of the order of summation. The algorithm depends only on a subset of the IEEE Floating Point Standard 754-2008, uses just 6 words to represent a “reproducible accumulator,” and requires just one read-only pass over the data, or one reduction in parallel. New instructions based on this work are being considered for inclusion in the future IEEE 754-2018 floating-point standard, and new reproducible BLAS are being considered for the next version of the BLAS standard.

97 MATHEMATICS AND COMPUTING↗

Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis

Single atom catalysts (SACs) are emergent catalytic materials that have the promise of merging the scalability of heterogeneous catalysts with the high activity and atom economy of homogeneous catalysts. Computational, first-principles modeling can provide essential insight into SAC mechanism and active site configuration, where the sub-nm-scale environment can challenge even the highest-resolution experimental spectroscopic techniques. Nevertheless, the very properties that make SACs attractive in catalysis, such as localized d electrons of the isolated transition metal center, make them challenging to study with conventional computational modeling using density functional theory (DFT). For example, Fe/N-doped graphitic SACs have exhibited spin-state dependent reactivity that remains poorly understood. However, spin-state ordering in DFT is very sensitive to the nature of the functional approximation chosen. In this work, we develop accurate benchmarks from correlated wavefunction theory (WFT) for relevant octahedral complexes. We use those benchmarks to evaluate optimal DFT functional choice for predicting spin state ordering in small octahedral complexes as well as models of pyridinic and pyrrolic nitrogen environments expected in larger SACs. Using these guidelines, we determine Fe/N-doped graphene SAC model properties and reactivity as well as their sensitivities to DFT functional choice. Finally, we conclude with broad recommendations for computational modeling of open-shell transition metal single-atom catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Methods for Specifying Scientific Data Standards and Modeling Relationships with Applications to Neuroscience [Plus Supplementary Data]

Neuroscience continues to experience a tremendous growth in data; in terms of the volume and variety of data, the velocity at which data is acquired, and in turn the veracity of data. These challenges are a serious impediment to sharing of data, analyses, and tools within and across labs. Here, we introduce BRAINformat, a novel data standardization framework for the design and management of scientific data formats. The BRAINformat library defines application-independent design concepts and modules that together create a general framework for standardization of scientific data. We describe the formal specification of scientific data standards, which facilitates sharing and verification of data and formats. We introduce the concept of Managed Objects, enabling semantic components of data formats to be specified as self-contained units, supporting modular and reusable design of data format components and file storage. We also introduce the novel concept of Relationship Attributes for modeling and use of semantic relationships between data objects. Based on these concepts we demonstrate the application of our framework to design and implement a standard format for electrophysiology data and show how data standardization and relationship-modeling facilitate data analysis and sharing. The format uses HDF5, enabling portable, scalable, and self-describing data storage and integration with modern high-performance computing for data-driven discovery. The BRAINformat library is open source, easy-to-use, and provides detailed user and developer documentation and is freely available at: https://bitbucket.org/oruebel/brainformat.

60 APPLIED LIFE SCIENCES↗

Empirical study of parallel LRU simulation algorithms

This paper reports on the performance of five parallel algorithms for simulating a fully associative cache operating under the LRU (Least-Recently-Used) replacement policy. Three of the algorithms are SIMD, and are implemented on the MasPar MP-2 architecture. Two other algorithms are parallelizations of an efficient serial algorithm on the Intel Paragon. One SIMD algorithm is quite simple, but its cost is linear in the cache size. The two other SIMD algorithm are more complex, but have costs that are independent on the cache size. Both the second and third SIMD algorithms compute all stack distances; the second SIMD algorithm is completely general, whereas the third SIMD algorithm presumes and takes advantage of bounds on the range of reference tags. Both MIMD algorithm implemented on the Paragon are general and compute all stack distances; they differ in one step that may affect their respective scalability. We assess the strengths and weaknesses of these algorithms as a function of problem size and characteristics, and compare their performance on traces derived from execution of three SPEC benchmark programs.

Carr, Eric↗

NHT-1 I/O Benchmarks

The NHT-1 benchmarks am a set of three scalable I/0 benchmarks suitable for evaluating the I/0 subsystems of high performance distributed memory computer systems. The benchmarks test application I/0, maximum sustained disk I/0, and maximum sustained network I/0. Sample codes are available which implement the benchmarks.

Carter, Russell↗

10-100 Gbps Offload NIC for WAN, NLR, and Grid Computing

An extremely fast offload engine system has been developed that operates at 60 Gigabits per second (Gbps), and has scalability to 100 Gbps full-duplex (f-d). This system is based on unique coding and architecture derived from splintered UDP (User Datagram Protocol) offload technology, resulting in unique FPGA (field programmable gate array) intellectual property core and firmware. This innovation improves the networking speed of supercomputer clusters by providing an ultra-fast network protocol processing offload from a CPU (central processing unit) by inserting an offload engine into a host backplane and network connections. This runs on protocol firmware.

Awrach, James↗

Using Open and Interoperable Ways to Publish and Access LANCE AIRS Near-Real Time Data

The Atmospheric Infrared Sounder (AIRS) Near-Real Time (NRT) data from the Land Atmosphere Near real-time Capability for EOS (LANCE) element at the Goddard Earth Sciences Data and Information Services Center (GES DISC) provides information on the global and regional atmospheric state, with very low temporal latency, to support climate research and improve weather forecasting. An open and interoperable platform is useful to facilitate access to, and integration of, LANCE AIRS NRT data. As Web services technology has matured in recent years, a new scalable Service-Oriented Architecture (SOA) is emerging as the basic platform for distributed computing and large networks of interoperable applications. Following the provide-register-discover-consume SOA paradigm, this presentation discusses how to use open-source geospatial software components to build Web services for publishing and accessing AIRS NRT data, explore the metadata relevant to registering and discovering data and services in the catalogue systems, and implement a Web portal to facilitate users' consumption of the data and services.

Zhao, Peisheng↗

Transforming Energy through Computational Science: Computing for Clean Energy

This fact sheet discusses the opportunity space for NREL's computational science capabilities to address national clean energy objectives. Achieving a carbon-free power sector by 2035 as a step towards a decarbonized U.S. energy economy in 2050 will require major advances in power generation, autonomous energy systems, transportation, and buildings/communities. Development of integrated modeling approaches for complex energy systems will be essential for deployment. Success requires developments in optimization and control theory, complemented by machine learning (ML) and artificial intelligence (AI), all of which in turn need targeted investments in breadth and scale of computing. This document defines an opportunity space where: embracing computing can link established research and development (R&D) to a decarbonization agenda; pursuing emerging approaches can accelerate the pace of technology advancement across the portfolio; and leading by example could reduce the carbon footprint of computing worldwide.

advanced computing↗

Method and apparatus for radiation detection based on time-of-flight within optical fibers

A radiation detection system using time of flight (TOF) information within multiple optical fiber complexes coupled with a scintillating material at intersections of repeatedly crossing over shape. Light detectors are placed at the ends of each fiber to detect scintillation events. A timing processor is collecting light detector signal to compute TOF difference and estimate the location and strength of radioactivity. The system is scalable in one dimension, capable of being shaped or curved, and customizable in terms of special resolution and sensitivity. The system is suitable for long range and coarse radiation detection.

Lee, Seung Jae↗

An MLCommons Scientific Benchmarks Ontology

Scientific machine learning research spans diverse domains and data modalities, yet existing benchmark efforts remain siloed and lack standardization. This makes novel and transformative applications of machine learning to critical scientific use-cases more fragmented and less clear in pathways to impact. This paper introduces an ontology for scientific benchmarking developed through a unified, community-driven effort that extends the MLCommons ecosystem to cover physics, chemistry, materials science, biology, climate science, and more. Building on prior initiatives such as XAI-BENCH, FastML Science Benchmarks, PDEBench, and the SciMLBench framework, our effort consolidates a large set of disparate benchmarks and frameworks into a single taxonomy of scientific, application, and system-level benchmarks. New benchmarks can be added through an open submission workflow coordinated by the MLCommons Science Working Group and evaluated against a six-category rating rubric that promotes and identifies high-quality benchmarks, enabling stakeholders to select benchmarks that meet their specific needs. The architecture is extensible, supporting future scientific and AI/ML motifs, and we discuss methods for identifying emerging computing patterns for unique scientific workloads. The MLCommons Science Benchmarks Ontology provides a standardized, scalable foundation for reproducible, cross-domain benchmarking in scientific machine learning. A companion webpage for this work has also been developed as the effort evolves: https://mlcommons-science.github.io/benchmark/

Hawks, Ben [Fermilab] (ORCID:0000000157000288)↗

Multi-qubit entanglement and algorithms on a neutral-atom quantum computer

Gate model quantum computers promise to solve currently intractable computational problems if they can be operated at scale with long coherence times and high fidelity logic. Neutral atom hyperfine qubits provide inherent scalability due to their identical characteristics, long coherence times, and ability to be trapped in dense multi-dimensional arrays. Combined with the strong entangling interactions provided by Rydberg states, all the necessary characteristics for quantum computation are available. Here we demonstrate several quantum algorithms on a programmable gate model neutral atom quantum computer in an architecture based on individual addressing of single atoms with tightly focused optical beams scanned across a two-dimensional array of qubits. Preparation of entangled Greenberger-Horne-Zeilinger (GHZ) states with up to 6 qubits, quantum phase estimation for a chemistry problem, and the Quantum Approximate Optimization Algorithm (QAOA) for the MaxCut graph problem are demonstrated. These results highlight the emergent capability of neutral atom qubit arrays for universal, programmable quantum computation, as well as preparation of non-classical states of use for quantum enhanced sensing.

97 MATHEMATICS AND COMPUTING↗

Differentiable Quantum Programming with Unbounded Loops

The emergence of variational quantum applications has led to the development of automatic differentiation techniques in quantum computing. Existing work has formulated differentiable quantum programming with bounded loops, providing a framework for scalable gradient calculation by quantum means for training quantum variational applications. However, promising parameterized quantum applications, e.g., quantum walk and unitary implementation, cannot be trained in the existing framework due to the natural involvement of unbounded loops. To fill in the gap, we provide the first differentiable quantum programming framework with unbounded loops, including a newly designed differentiation rule, code transformation, and their correctness proof. Technically, we introduce a randomized estimator for derivatives to deal with the infinite sum in the differentiation of unbounded loops, whose applicability in classical and probabilistic programming is also discussed. We implement our framework with Python and Q# and demonstrate a reasonable sample efficiency. Through extensive case studies, we showcase an exciting application of our framework in automatically identifying close-to-optimal parameters for several parameterized quantum applications.

Computer Science↗

Massively parallel and universal approximation of nonlinear functions using diffractive processors

Nonlinear computation is essential for a wide range of information processing tasks, yet implementing nonlinear functions using optical systems remains a challenge due to the weak and power-intensive nature of optical nonlinearities. Overcoming this limitation without relying on nonlinear optical materials could unlock unprecedented opportunities for ultrafast and parallel optical computing systems. Here, we demonstrate that large-scale nonlinear computation can be performed using linear optics through optimized diffractive processors composed of passive phase-only surfaces. In this framework, the input variables of nonlinear functions are encoded into the phase of an optical wavefront—e.g., via a spatial light modulator (SLM)—and transformed by an optimized diffractive structure with spatially varying point-spread functions to yield output intensities that approximate a large set of unique nonlinear functions–all in parallel. We provide proof establishing that this architecture serves as a universal function approximator for an arbitrary set of bandlimited nonlinear functions, also covering wavelength-multiplexed nonlinear functions as well as multi-variate and complex-valued functions that are all-optically cascadable. Our analysis also indicates the successful approximation of typical nonlinear activation functions commonly used in neural networks, including the sigmoid, tanh, ReLU (rectified linear unit), and softplus. We numerically demonstrate the parallel computation of one million distinct nonlinear functions, accurately executed at wavelength-scale spatial density at the output of a diffractive optical processor. Furthermore, we experimentally validated this framework using in situ optical learning and approximated 35 unique nonlinear functions in a single shot using a compact setup consisting of an SLM and an image sensor. These results establish diffractive optical processors as a scalable platform for massively parallel universal nonlinear function approximation, paving the way for new capabilities in analog optical computing based on linear materials.

Rahman, Md Sadman Sakib [University of California,↗

Multi-jagged: A scalable parallel spatial partitioning algorithm

Geometric partitioning is fast and effective for load-balancing dynamic applications, particularly those requiring geometric locality of data (particle methods, crash simulations). We present, to our knowledge, the first parallel implementation of a multidimensional-jagged geometric partitioner. In contrast to the traditional recursive coordinate bisection algorithm (RCB), which recursively bisects subdomains perpendicular to their longest dimension until the desired number of parts is obtained, our algorithm does recursive multi-section with a given number of parts in each dimension. By computing multiple cut lines concurrently and intelligently deciding when to migrate data while computing the partition, we minimize data movement compared to efficient implementations of recursive bisection. We demonstrate the algorithm's scalability and quality relative to the RCB implementation in Zoltan on both real and synthetic datasets. Our experiments show that the proposed algorithm performs and scales better than RCB in terms of run-time without degrading the load balance. Lastly, our implementation partitions 24 billion points into 65,536 parts within a few seconds and exhibits near perfect weak scaling up to 6K cores.

97 MATHEMATICS AND COMPUTING↗

The Automatic Parallelisation of Scientific Application Codes Using a Computer Aided Parallelisation Toolkit

The shared-memory programming model is a very effective way to achieve parallelism on shared memory parallel computers. Historically, the lack of a programming standard for using directives and the rather limited performance due to scalability have affected the take-up of this programming model approach. Significant progress has been made in hardware and software technologies, as a result the performance of parallel programs with compiler directives has also made improvements. The introduction of an industrial standard for shared-memory programming with directives, OpenMP, has also addressed the issue of portability. In this study, we have extended the computer aided parallelization toolkit (developed at the University of Greenwich), to automatically generate OpenMP based parallel programs with nominal user assistance. We outline the way in which loop types are categorized and how efficient OpenMP directives can be defined and placed using the in-depth interprocedural analysis that is carried out by the toolkit. We also discuss the application of the toolkit on the NAS Parallel Benchmarks and a number of real-world application codes. This work not only demonstrates the great potential of using the toolkit to quickly parallelize serial programs but also the good performance achievable on up to 300 processors for hybrid message passing and directive-based parallelizations.

Ierotheou, C.↗

Parallel Auxiliary Space AMG Solver for $H(div)$ Problems

We present a family of scalable preconditioners for matrices arising in the discretization of $H(div)$ problems using the lowest order Raviart--Thomas finite elements. Our approach belongs to the class of “auxiliary space''--based methods and requires only the finite element stiffness matrix plus some minimal additional discretization information about the topology and orientation of mesh entities. Also, we provide a detailed algebraic description of the theory, parallel implementation, and different variants of this parallel auxiliary space divergence solver (ADS) and discuss its relations to the Hiptmair--Xu (HX) auxiliary space decomposition of $H(div)$ [SIAM J. Numer. Anal., 45 (2007), pp. 2483--2509] and to the auxiliary space Maxwell solver AMS [J. Comput. Math., 27 (2009), pp. 604--623]. Finally, an extensive set of numerical experiments demonstrates the robustness and scalability of our implementation on large-scale $H(div)$ problems with large jumps in the material coefficients.

97 MATHEMATICS AND COMPUTING↗

Toward a Seamless Integration of Computing, Experimental, and Observational Science Facilities: A Blueprint to Accelerate Discovery

The Department of Energy, Office of Science operates world-leading facilities for experimental, observational, and computational science. DOE supercomputing facilities will reach performance at the scale of ExaFLOPs in the coming years, enabling new vistas of scale and precision for large scale simulations and data analysis. Experimental scientific facilities are undergoing similar upgrades that will lead to higher data rates and correspondingly larger computational demands, and will increase the need for near-real-time processing and resilient support for more complex workflows. A transformation of science is underway, with workloads at supercomputing facilities increasingly driven by this explosion of data from instruments and experimental facilities, as well as the accelerating use of Artificial Intelligence (AI) as a tool for scientific discovery. A seamless integration of computing, networking, instruments, and experimental facilities is required to support these emerging workloads and open up a new frontier of U.S. leadership in scientific discovery. We propose to accomplish this by providing frictionless access to the ASCR supercomputing facilities. We describe our vision of combining the power of ASCR supercomputers and networking infrastructure into an integrated scalable fabric, available to end user scientists via interfaces that aim to automate and simplify access to high performance computing systems. This will enable unprecedented computational science capabilities for experimental and observational facilities, and will create new opportunities to combine large simulations and modeling with experimental facility data analysis. This blueprint for creating an integrated network of computational and experimental facilities will provide an enriched discovery environment and open doors for new scientific communities to access the DOE’s world-leading computing and networking capabilities.

97 MATHEMATICS AND COMPUTING↗