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At least 1,009 records · Page 56

Mentat/A: Medium grain parallel processing

The objective of this project is to test the Algorithm to Architecture Mapping Model (ATAMM) firing rules using the Mentat run-time system and the Mentat Programming Language (MPL). A special version of Mentat, Mentat/A (Mentat/ATAMM) was constructed. This required changes to: (1) modify the run-time system to control queue length and inhibit actor firing until required data tokens are available and space is available in the input queues of all of the direct descendent actors; (2) disallow the specification of persistent object classes in the MPL; and (3) permit only decision free graphs in the MPL. We were successful in implementing the spirit of the plan, although some goals changed as we came to better understand the problem. We report on what we accomplished and the lessons we learned. The Mentat/A run-time system is discussed, and we briefly present the compiler. We present results for three applications and conclude with a summary and some observations. Appendix A contains a list of technical reports and published papers partially supported by the grant. Appendix B contains listings for the three applications.

Grimshaw, Andrew S.↗

Highly Parallel Computing Architectures by using Arrays of Quantum-dot Cellular Automata (QCA): Opportunities, Challenges, and Recent Results

There has been significant improvement in the performance of VLSI devices, in terms of size, power consumption, and speed, in recent years and this trend may also continue for some near future. However, it is a well known fact that there are major obstacles, i.e., physical limitation of feature size reduction and ever increasing cost of foundry, that would prevent the long term continuation of this trend. This has motivated the exploration of some fundamentally new technologies that are not dependent on the conventional feature size approach. Such technologies are expected to enable scaling to continue to the ultimate level, i.e., molecular and atomistic size. Quantum computing, quantum dot-based computing, DNA based computing, biologically inspired computing, etc., are examples of such new technologies. In particular, quantum-dots based computing by using Quantum-dot Cellular Automata (QCA) has recently been intensely investigated as a promising new technology capable of offering significant improvement over conventional VLSI in terms of reduction of feature size (and hence increase in integration level), reduction of power consumption, and increase of switching speed. Quantum dot-based computing and memory in general and QCA specifically, are intriguing to NASA due to their high packing density (10(exp 11) - 10(exp 12) per square cm ) and low power consumption (no transfer of current) and potentially higher radiation tolerant. Under Revolutionary Computing Technology (RTC) Program at the NASA/JPL Center for Integrated Space Microelectronics (CISM), we have been investigating the potential applications of QCA for the space program. To this end, exploiting the intrinsic features of QCA, we have designed novel QCA-based circuits for co-planner (i.e., single layer) and compact implementation of a class of data permutation matrices, a class of interconnection networks, and a bit-serial processor. Building upon these circuits, we have developed novel algorithms and QCA-based architectures for highly parallel and systolic computation of signal/image processing applications, such as FFT and Wavelet and Wlash-Hadamard Transforms.

Fijany, Amir↗

Alignment of the CLAS12 central hybrid tracker with a Kalman Filter

Several factors can contribute to the difficulty of aligning the sensors of tracking detectors, including a large number of modules, multiple types of detector technologies, and non-linear strip patterns on the sensors. All three of these factors apply to the CLAS12 CVT, which is a hybrid detector consisting of planar silicon sensors with non-parallel strips, and cylindrical micromegas sensors with longitudinal and arc-shaped strips located within a 5 T superconducting solenoid. To align this detector, we used the Kalman Alignment Algorithm, which accounts for correlations between the alignment parameters without requiring the time-consuming inversion of large matrices. This is the first time that this algorithm has been adapted for use with hybrid technologies, non-parallel strips, and curved sensors. We present the results for the first alignment of the CLAS12 CVT using straight tracks from cosmic rays and from a target with the magnetic field turned off. After running this procedure, we achieved alignment at the level of 10 µm, and the widths of the residual spectra were greatly reduced. These results attest to the flexibility of this algorithm and its applicability to future use in the CLAS12 CVT and other hybrid or curved trackers, such as those proposed for the future Electron-Ion Collider.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Upwind-biased, point-implicit relaxation strategies for hypersonic flowfield simulations on supercomputers

An upwind-biased, point-implicit relaxation algorithm for obtaining the numerical solution to the governing equations for three-dimensional, viscous, hypersonic flows in chemical and thermal nonequilibrium is described. The algorithm is derived using a finite-volume formulation in which the inviscid components of flux across cell walls are described with Roe's averaging and Harten's entropy fix with second-order corrections based on Yee's Symmetric Total Variation Diminishing scheme. The relaxation strategy is well suited for computers employing either vector or parallel architectures, and the relation between computer architecture and algorithm is emphasized. It is also well suited to the numerical solution of the governing equations on unstructured grids. Because of the point-implicit relaxation strategy, the algorithm remains stable at large Courant numbers without the necessity of solving large. block tri-diagonal systems. A single relaxation step depends only on information from nearest neighbors. Predictions for pressure distributions, surface heating, and aerodynamic coefficients compare well with experimental data for Mach 10 flow over a blunt body. Predictions for the hypersonic flow of air in chemical and thermal nonequilibrium (velocity = 8917 m/s, altitude = 78 km.) over the Aeroassist Flight Experiment (AFE) configuration obtained on a multi-domain grid are discussed.

Gnoffo, Peter A.↗

Rasterization with Data-Parallel Primitives

Parallel rasterization can suffer from race conditions during fragment generation, which is traditionally addressed by using specialized hardware accessible via vendor graphics APIs. Unfortunately, graphics APIs are increasingly problematic on high-performance computers, either because they are not provided or because of concerns about dependencies with in situ visualization. In response, we present a hardware-agnostic rasterization algorithm that handles race conditions using only data-parallel primitives (DPPs), enabling efficient rendering on HPC systems without graphics API dependencies and aligning with recent efforts to deliver visualization software with DPPs. Our evaluation consists of three phases: (1) evaluating portability across different CPU and GPU architectures, (2) evaluating competitiveness with a community standard, and (3) evaluating performance across varying workloads and available parallelism. The supporting experiments run on both AMD and NVIDIA GPUs, considering data sets as large as 460 million triangles and 160 million pixels. While performance generally falls short of graphics API baselines, it achieves interactive frame rates on most workloads. As a result, we conclude our approach is a viable solution for rasterization on high-performance computers since our approach is portably performant across different architectures without the need for specialized vendor support.

Buckley, Makani [University of Oregon] (ORCID:0009↗

Algorithm implementation on the Navier-Stokes computer

The Navier-Stokes Computer is a multi-purpose parallel-processing supercomputer which is currently under development at Princeton University. It consists of multiple local memory parallel processors, called Nodes, which are interconnected in a hypercube network. Details of the procedures involved in implementing an algorithm on the Navier-Stokes computer are presented. The particular finite difference algorithm considered in this analysis was developed for simulation of laminar-turbulent transition in wall bounded shear flows. Projected timing results for implementing this algorithm indicate that operation rates in excess of 42 GFLOPS are feasible on a 128 Node machine.

Krist, Steven E.↗

Assessment of Polarization Effect on Efficiency of Levenberg-Marquardt Algorithm in Case of Thin Atmosphere Over Black Surface

The Levenberg-Marquardt algorithm [1, 2] provides a numerical iterative solution to the problem of minimization of a function over a space of its parameters. In our work, the Levenberg-Marquardt algorithm retrieves optical parameters of a thin (single scattering) plane parallel atmosphere irradiated by collimated infinitely wide monochromatic beam of light. Black ground surface is assumed. Computational accuracy, sensitivity to the initial guess and the presence of noise in the signal, and other properties of the algorithm are investigated in scalar (using intensity only) and vector (including polarization) modes. We consider an atmosphere that contains a mixture of coarse and fine fractions. Following [3], the fractions are simulated using Henyey-Greenstein model. Though not realistic, this assumption is very convenient for tests [4, p.354]. In our case it yields analytical evaluation of Jacobian matrix. Assuming the MISR geometry of observation [5] as an example, the average scattering cosines and the ratio of coarse and fine fractions, the atmosphere optical depth, and the single scattering albedo, are the five parameters to be determined numerically. In our implementation of the algorithm, the system of five linear equations is solved using the fast Cramer s rule [6]. A simple subroutine developed by the authors, makes the algorithm independent from external libraries. All Fortran 90/95 codes discussed in the presentation will be available immediately after the meeting from sergey.v.korkin@nasa.gov by request.

Korkin, S.↗

Parallel Multi-Step/Multi-Rate Integration of Two-Time Scale Dynamic Systems

Increasing demands on the fidelity of simulations for real-time and high-fidelity simulations are stressing the capacity of modern processors. New integration techniques are required that provide maximum efficiency for systems that are parallelizable. However many current techniques make assumptions that are at odds with non-cascadable systems. A new serial multi-step/multi-rate integration algorithm for dual-timescale continuous state systems is presented which applies to these systems, and is extended to a parallel multi-step/multi-rate algorithm. The superior performance of both algorithms is demonstrated through a representative example.

dynamics↗

Real-time processing of radar return on a parallel computer

NASA is working with the FAA to demonstrate the feasibility of pulse Doppler radar as a candidate airborne sensor to detect low altitude windshears. The need to provide the pilot with timely information about possible hazards has motivated a demand for real-time processing of a radar return. Investigated here is parallel processing as a means of accommodating the high data rates required. A PC based parallel computer, called the transputer, is used to investigate issues in real time concurrent processing of radar signals. A transputer network is made up of an array of single instruction stream processors that can be networked in a variety of ways. They are easily reconfigured and software development is largely independent of the particular network topology. The performance of the transputer is evaluated in light of the computational requirements. A number of algorithms have been implemented on the transputers in OCCAM, a language specially designed for parallel processing. These include signal processing algorithms such as the Fast Fourier Transform (FFT), pulse-pair, and autoregressive modelling, as well as routing software to support concurrency. The most computationally intensive task is estimating the spectrum. Two approaches have been taken on this problem, the first and most conventional of which is to use the FFT. By using table look-ups for the basis function and other optimizing techniques, an algorithm has been developed that is sufficient for real time. The other approach is to model the signal as an autoregressive process and estimate the spectrum based on the model coefficients. This technique is attractive because it does not suffer from the spectral leakage problem inherent in the FFT. Benchmark tests indicate that autoregressive modeling is feasible in real time.

Aalfs, David D.↗

Comparing barrier algorithms

A barrier is a method for synchronizing a large number of concurrent computer processes. After considering some basic synchronization mechanisms, a collection of barrier algorithms with either linear or logarithmic depth are presented. A graphical model is described that profiles the execution of the barriers and other parallel programming constructs. This model shows how the interaction between the barrier algorithms and the work that they synchronize can impact their performance. One result is that logarithmic tree structured barriers show good performance when synchronizing fixed length work, while linear self-scheduled barriers show better performance when synchronizing fixed length work with an imbedded critical section. The linear barriers are better able to exploit the process skew associated with critical sections. Timing experiments, performed on an eighteen processor Flex/32 shared memory multiprocessor, that support these conclusions are detailed.

Arenstorf, Norbert S.↗

Comparing barrier algorithms

A barrier is a method for synchronizing a large number of concurrent computer processes. After considering some basic synchronization mechanisms, a collection of barrier algorithms with either linear or logarithmic depth are presented. A graphical model is described that profiles the execution of the barriers and other parallel programming constructs. This model shows how the interaction between the barrier algorithms and the work that they synchronize can impact their performance. One result is that logarithmic tree structured barriers show good performance when synchronizing fixed length work, while linear self-scheduled barriers show better performance when synchronizing fixed length work with an imbedded critical section. The linear barriers are better able to exploit the process skew associated with critical sections. Timing experiments, performed on an eighteen processor Flex/32 shared memory multiprocessor that support these conclusions, are detailed.

Arenstorf, Norbert S.↗

Comparing Top-Down Proteoform Identification: Deconvolution, PrSM Overlap, and PTM Detection

Generating top-down tandem mass spectra (MS/MS) for complex mixtures of proteoforms has become possible through improvements in fractionation, on-line separation, dissociation, and mass analysis. The algorithms to match tandem mass spectra to sequences have undergone a parallel evolution, with both spectral alignment and peak matching being paired with diverse methods for scoring proteoform-spectral matches (PrSMs). This study assesses state-of-the-art algorithms for top-down identification through three distinct challenges. The first is identifying a large yield of PrSMs while controlling false discovery rate (FDR) in identifying thousands of proteoforms from complex cell lysates via four software workflows: ProSight Proteome Discoverer, TopPIC, Informed Proteomics, and pTop. The second is the deconvolution of data from both Thermo Orbitrap-class and Bruker maXis Q-TOF instruments to produce consistent precursor charge and mass determinations while generating fragment mass lists to optimize identification. The third attempts to detect diverse post-translational modifications (PTMs) in proteoforms from cow milk and human ovarian tissue. The data demonstrate that existing software suites produce admirable sensitivity, in some cases identifying a third of collected tandem mass spectra with FDR controlled below 2%; the overlap in these PrSMs, however, illustrates real value in searching data with multiple search engines. Differences among identification workflows seem to result from each search algorithm incorporating its own deconvolution algorithm. By transmitting deconvolution data from multiple deconvolution routes (Thermo Xtract, Bruker Auto MSn, Mascot Distiller, TopFD, and FLASHDeconv) to the downstream TopPIC search algorithm, we were able to detect common causes of deconvolution disagreement. The detection of PTMs was very inconsistent among search algorithms, with some workflows suggesting as little as 1% of PrSMs from cow’s milk were singly-phosphorylated while other workflows found that 18% of PrSMs were singly-phosphorylated. Taken together, these results make a strong argument for top-down researchers to adopt a standard practice of analyzing each MS/MS experiment with at least two different search engines.

59 BASIC BIOLOGICAL SCIENCES↗

Receptance coupling substructure analysis and chatter frequency-informed machine learning for milling stability

This paper describes a milling stability identification approach that simultaneously considers: physics-based models for the tool tip frequency response functions and stability predictions; the binary result from a milling test (automatically labeled as stable or unstable based on frequency content); chatter frequency when an unstable result is obtained; and user risk tolerance. The algorithm applies probabilistic Bayesian machine learning with adaptive, parallelized Markov Chain Monte Carlo sampling to update the probability of stability with each milling test. Furthermore, the result is a robust solution for rapid convergence to optimized milling parameters for maximum metal removal rate using all available information.

42 ENGINEERING↗

In situ multi-tier auto-ignition detection applied to dual-fuel combustion simulations

Here we use an anomaly detection methodology that is centered on analyzing fourth-order joint moments (co-kurtosis), particularly focusing on its application in auto-ignition of combustion problems with large numbers of species. Unsupervised anomaly detection is challenging to generalize across problem types and domains. A recent technique, centered on analyzing information in the fourth-order joint moment co-kurtosis, has shown promise, especially for high-dimensional scientific data. In this work we present developments to the co-kurtosis based anomaly detection method needed to make it effective and scalable for large-scale distributed scientific data, such as those generated by massively parallel simulations. An in situ co-kurtosis algorithm is employed as the anomaly detection method for identifying ignition kernels in simulations of turbulent combustion. Here, we extend an existing methodology which identifies regions of the domain where anomalies are present, and add another tier of anomaly detection where the individual samples contributing to the anomaly are identified. We apply this algorithm on-the-fly to a variety of turbulent reacting flow problems and compare it to the widely used (but significantly more expensive) chemical explosive mode analysis (CEMA). We demonstrate the ability of the method to detect and identify the onset of low and high temperature ignition which can be used for computational steering, as chemical and combustion anomalies occur intermittently at spatio-temporal locations unknown a priori. Finally, we apply our lightweight in situ algorithm to an exascale high-fidelity simulation with a total of 2.4 Trillion degrees of freedom, performed using an adaptive mesh refinement solver. Furthermore, through a scalability analysis, we show that the relative computational cost of this in-situ anomaly detection algorithm compared to an iteration of the reacting flow solver is negligible.

97 MATHEMATICS AND COMPUTING↗

Machine learning-based optimization of air-cooled heat sinks

Machine learning-based models using Artificial Neural Network (ANN) and greedy search algorithm are used to optimize air-cooled parallel plate-finned heat sinks (PPFHSs) subjected to laminar flow over an extensive range of design parameters. Here, the thermal and hydraulic performances of PPFHSs are represented by heat transfer coefficient (h) and pressure drop (ΔP), respectively. Optimization objectives for PPFHS designs can vary from industry to industry depending on their design priorities. The present study proposes a novel and generalized optimization method that defines practical optimization objectives and provides an accurate optimization process to design effective PPFHSs for a wide range of industrial applications with different design requirements. Three optimization objectives are presented in this study: (i) the largest h PΔ, (ii) the largest h within a specified maximum allowed flow rate, and (iii) the lowest weight that maximizes h for operation within the maximum allowed flow rate. While the shortcoming of the first objective is demonstrated, the other two objectives are found to be suitable for designing effective heat sinks (HSs) across different applications. Results suggest a promising trend from the third objective to develop HSs with ~ 37-68% lower weight, 80-85% reduced ΔP, and negligible penalty in h compared with optimized HSs obtained from the second objective. However, since the third objective leads to HSs with thinner fins, structural analysis should be performed to ensure reliable operation of the HSs.

42 ENGINEERING↗

Efficient Probabilistic Visualization of Local Divergence of 2D Vector Fields with Independent Gaussian Uncertainty

This work focuses on visualizing uncertainty of local divergence of two-dimensional vector fields. Divergence is one of the fundamental attributes of fluid flows, as it can help domain scientists analyze potential positions of sources (positive divergence) and sinks (negative divergence) in the flow. However, uncertainty inherent in vector field data can lead to erroneous divergence computations, adversely impacting downstream analysis. While Monte Carlo (MC) sampling is a classical approach for estimating divergence uncertainty, it suffers from slow convergence and poor scalability with increasing data size and sample counts. Thus, we present a two-fold contribution that tackles the challenges of slow convergence and limited scalability of the MC approach. (1) We derive a closed-form approach for highly efficient and accurate uncertainty visualization of local divergence, assuming independently Gaussian-distributed vector uncertainties. (2) We further integrate our approach into Viskores, a platform-portable parallel library, to accelerate uncertainty visualization. In our results, we demonstrate significantly enhanced efficiency and accuracy of our serial analytical (speed-up up to 1946×) and parallel Viskores (speed-up up to 19698×) algorithms over the classical serial MC approach. We also demonstrate qualitative improvements of our probabilistic divergence visualizations over traditional mean-field visualization, which disregards uncertainty. We validate the accuracy and efficiency of our methods on wind forecast and ocean simulation datasets.

Ouermi, Timbwaoga [University of Utah]↗

JSAC

JSAC is a Java implementation of the Seismic Analysis Code (SAC2000, https://github.com/LLNL/SAC2000). It is intended to bring the most commonly used features of SAC2000 up to date with modern standards, support parallelized computation where possible, and implement improvements in algorithms and numerics.

Dodge, Douglas↗

SPARC-X: Quantum simulations at extreme scale - reactive dynamics from first principles

We have developed the massively parallel electronic structure code SPARC-X: a computational framework for performing Kohn-Sham Density Functional Theory (DFT) calculations that can scale linearly with the number of atoms in the system, while being able to leverage petascale and emerging exascale parallel computers to study chemical phenomena at unprecedented length and time scales. SPARC-X exploits a recent breakthrough in electronic structure methodologies: systematically improvable, strictly local, orthonormal, discontinuous real-space bases that efficiently and systematically capture the local chemistry of the system. With further adaptation using new machine-learning techniques and the use of the massively parallel Spectral Quadrature (SQ) electronic structure method, the algorithmic complexity and prefactor associated with DFT calculations involving semilocal as well as hybrid functionals are dramatically reduced. Using petascale computational resources, SPARC-X enables quantum mechanical simulations at length and time scales previously accessible only by empirical approaches, e.g., 1,000,000 atoms for a few picoseconds using semilocal functionals or 1,000 atoms for a few picoseconds using hybrid functionals. Using exascale resources, the sizes and times targeted are two orders of magnitude larger. Such a capability has applications in a wide variety of chemical sciences, including reactive interfaces where large length- and/or long time-scales are needed and traditional force fields fail. This is particularly important in dynamic catalysis, where bond breaking and formation must be understood in detail. We developed, tested, and employed the SPARC-X framework to understand the photocatalytic properties of TiO 2 nanoparticles, revealing finite size effects that cannot be captured with standard model systems or functionals. This integrated development and application strategy ensures that SPARC-X remains a robust, efficient, and scalable software package for quantum simulations on current petascale and emerging exascale computing resources.

97 MATHEMATICS AND COMPUTING↗