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At least 451 records · Page 25

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↗

HiFiPDV2 v. 2

SAND2024-01061O The HiFiPDV-2 software is similar to other photonic Doppler velocimetry (PDV) analysis codes in that it converts signals from intensity-time space to frequency-time space using a short-time Fourier transform (STFT). It then analyzes peaks of the resulting power spectral density information to extract the velocity-time history. The unique aspects of HiFiPDV and HiFiPDV-2 are that this reduction process is repeated for an array of reasonable STFT input variables. The resulting population distribution of output velocity-time histories is evaluated to determine the most likely velocity history and its associated uncertainty. This uncertainty is defined as the systematic uncertainty of the PDV signal as it is a function of input values to the reduction process. The HiFiPDV-2 program brings new functionality and efficiency to these calculations—most notably significant reductions in memory usage and calculation times, the ability to evaluate frequency-shifted signals, and the ability to filter out baseline signals. Developers recommend that users have at least 2 GB of RAM per CPU core in their system. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Voorhees, Travis↗

Eigenvalue computation of large symmetric tridiagonal matrices on concurrent processors

Symmetric tridiagonal eigenvalue problems may arise indirectly in structural dynamic analysis. An algorithm for eigenvalue computation of large symmetric tridiagonal matrices on concurrent processors to meet the challenge of the new emerging computer hardware technology is presented. A standard bisection method in conjunction with Sylvester's Theorem is chosen to be converted into a parallel N-section algorithm. This parallel algorithm takes advantage of the multi-processor environment by carrying out N (number of processors) triangular factorizations of chosen shifted matrices in all processors concurrently and by minimizing communication between processors. The algorithm is designed for local-memory concurrent processors, i.e. message passing type processors. The efficiency and speed-up are given in terms of problem and machine parameters. The algorithm is very efficient when both the number of processors and the number of eigenvalues to be extracted are much smaller than the order of the tridiagonal matrix.

Chang, H. Y.↗

An efficient and robust algorithm for time dependent viscous incompressible Navier-Stokes equations

A recently developed finite difference algorithm is presented for steady incompressible Navier-Stokes calculations. The algorithm is extremely robust with respect to Reynolds number, and has been used to directly compute incompressible flows with smoothly resolved streamfunction, kinetic energy and vorticity contours for Reynolds numbers as high as Re = 100,000 without requiring any subscale modelling. The algorithm is second order accurate in both time and space, with Crank-Nicolson differencing for the diffusion terms, with a lagged second order Adams-Basforth differencing for the convection terms, and with central differencing for all space derivatives. The algorithm is extremely efficient with respect to both computing time and physical memory. Solutions are shown for cavity and channel flows at various Reynolds numbers.

Goodrich, John W.↗

PARTI primitives for unstructured and block structured problems

Described here is a set of primitives (PARTI) developed to efficiently execute unstructured and block structured problems on distributed memory parallel machines. We present experimental data from a 3-D unstructured Euler solver run on the Intel Touchstone Delta to demonstrate the usefulness of our methods.

Sussman, Alan↗

PARTI primitives for unstructured and block structured problems

Described here is a set of primitives (PARTI) developed to efficiently execute unstructured and block structured problems on distributed memory parallel machines. We present experimental data from a 3-D unstructured Euler solver run on the Intel Touchstone Delta to demonstrate the usefulness of our methods.

Sussman, A.↗

Address tracing of parallel systems via TRAPEDS

Trace-driven simulation is an important aid in performance analysis of computer systems. Capturing address traces to use in these simulations, however, is a difficult problem for parallel processor architectures. A technique termed TRAPEDS modifies executable code (at the assembly language level) to dynamically collect the address trace from executing code. TRAPEDS has recently been implemented on both a hypercube multicomputer and a shared-memory multiprocessor. Particular attention is focused on strategies for efficiently and accurately collecting traces from both classes of parallel machines. The iPSC/2 hypercube multicomputer implementation traces both user and system code, and performs simulation on-the-fly to avoid large storage costs. Strategies are detailed for mitigating address trace distortion when collecting operating system traces. The Encore Multimax multiprocessor implementation uses a timer-based approach to reflect the interleaving of the processor traces and stores the traces to disc. Time and space overhead results are presented for both TRAPEDS implementations. Experimental cache simulation results derived from iPSC/2 address traces are presented to illustrate the importance of tracing operating system references.

Stunkel, Craig B.↗

Parametric State Space Structuring

Structured approaches based on Kronecker operators for the description and solution of the infinitesimal generator of a continuous-time Markov chains are receiving increasing interest. However, their main advantage, a substantial reduction in the memory requirements during the numerical solution, comes at a price. Methods based on the "potential state space" allocate a probability vector that might be much larger than actually needed. Methods based on the "actual state space", instead, have an additional logarithmic overhead. We present an approach that realizes the advantages of both methods with none of their disadvantages, by partitioning the local state spaces of each submodel. We apply our results to a model of software rendezvous, and show how they reduce memory requirements while, at the same time, improving the efficiency of the computation.

Ciardo, Gianfranco↗

Tolerant (parallel) Programming

In order to be truly portable, a program must be tolerant of a wide range of development and execution environments, and a parallel program is just one which must be tolerant of a very wide range. This paper first defines the term "tolerant programming", then describes many layers of tools to accomplish it. The primary focus is on F-Nets, a formal model for expressing computation as a folded partial-ordering of operations, thereby providing an architecture-independent expression of tolerant parallel algorithms. For implementing F-Nets, Cooperative Data Sharing (CDS) is a subroutine package for implementing communication efficiently in a large number of environments (e.g. shared memory and message passing). Software Cabling (SC), a very-high-level graphical programming language for building large F-Nets, possesses many of the features normally expected from today's computer languages (e.g. data abstraction, array operations). Finally, L2(sup 3) is a CASE tool which facilitates the construction, compilation, execution, and debugging of SC programs.

DiNucci, David C.↗

Freeing Space for NASA: Incorporating a Lossless Compression Algorithm into NASA's FOSS System

NASA's Fiber Optic Strain Sensing (FOSS) system can gather and store up to 1,536,000 bytes (1.46 megabytes) per second. Since the FOSS system typically acquires hours - or even days - of data, the system can gather hundreds of gigabytes of data for a given test event. To store such large quantities of data more effectively, NASA is modifying a Lempel-Ziv-Oberhumer (LZO) lossless data compression program to compress data as it is being acquired in real time. After proving that the algorithm is capable of compressing the data from the FOSS system, the LZO program will be modified and incorporated into the FOSS system. Implementing an LZO compression algorithm will instantly free up memory space without compromising any data obtained. With the availability of memory space, the FOSS system can be used more efficiently on test specimens, such as Unmanned Aerial Vehicles (UAVs) that can be in flight for days. By integrating the compression algorithm, the FOSS system can continue gathering data, even on longer flights.

Fiechtner, Kaitlyn↗

Collaboration: It Is Much More Than the Technology

A joint study conducted with the University of Central Florida and the National Aeronautics and Space Agency's (NASA) Kennedy Space Center (KSC) resulted in a new approach to the collaboration issues that had troubled the Agency. We believe in teams. We believe in the concept of collaboration. We never doubted Douglas Engelbart's thesis-- "Our very survival depends on our ability to work together, more effectively, to get collectively smarter. Computers -- when used properly -- can help us do that". It was not lack of trying. Predictably, NASA engineers had worked as if better and better technology would resolve the matter. It had not. The study itself provided an insight, an "aha! moment that pointed us toward the problems of collaboration we had to solve. People quickly saw that we had to remove barriers and make it easier to share data, coordinate efficiently, work together to add value and create corporate memory. This paper describes what happened.

Elfrey, Priscilla↗

Memory page access counts based on page refresh

A processing system tracks counts of accesses to memory pages using a set of counters located at the memory module that stores the pages, wherein the counts are adjusted at least in part based on refreshes of the memory pages. This approach allows a processing system to efficiently maintain the counts with relatively small counters and with relatively low overhead. Furthermore, the rate at which the counters are adjusted, relative to the page refreshes, is adjustable, so that the access counts are useful for a wide variety of application types.

97 MATHEMATICS AND COMPUTING↗

Global Load Balancing with Parallel Mesh Adaption on Distributed-Memory Systems

Dynamic mesh adaption on unstructured grids is a powerful tool for efficiently computing unsteady problems to resolve solution features of interest. Unfortunately, this causes load imbalance among processors on a parallel machine. This paper describes the parallel implementation of a tetrahedral mesh adaption scheme and a new global load balancing method. A heuristic remapping algorithm is presented that assigns partitions to processors such that the redistribution cost is minimized. Results indicate that the parallel performance of the mesh adaption code depends on the nature of the adaption region and show a 35.5X speedup on 64 processors of an SP2 when 35% of the mesh is randomly adapted. For large-scale scientific computations, our load balancing strategy gives almost a sixfold reduction in solver execution times over non-balanced loads. Furthermore, our heuristic remapper yields processor assignments that are less than 3% off the optimal solutions but requires only 1% of the computational time.

Biswas, Rupak↗

Global Load Balancing with Parallel Mesh Adaption on Distributed-Memory Systems

Dynamic mesh adaptation on unstructured grids is a powerful tool for efficiently computing unsteady problems to resolve solution features of interest. Unfortunately, this causes load inbalances among processors on a parallel machine. This paper described the parallel implementation of a tetrahedral mesh adaption scheme and a new global load balancing method. A heuristic remapping algorithm is presented that assigns partitions to processors such that the redistribution coast is minimized. Results indicate that the parallel performance of the mesh adaption code depends on the nature of the adaption region and show a 35.5X speedup on 64 processors of an SP2 when 35 percent of the mesh is randomly adapted. For large scale scientific computations, our load balancing strategy gives an almost sixfold reduction in solver execution times over non-balanced loads. Furthermore, our heuristic remappier yields processor assignments that are less than 3 percent of the optimal solutions, but requires only 1 percent of the computational time.

Biswas, Rupak↗

Distributed Order Recording Techniques for Efficient Record-and-Replay of Multi-threaded Programs

After all these years and all these other shared memory programming frameworks, OpenMP is still the most popular one. However, its greater levels of non-deterministic execution makes debugging and testing more challenging. The ability to record and deterministically replay the program execution is key to address this challenge. However, scalably replaying OpenMP programs is still an unresolved problem. In this paper, we propose two novel techniques that use Distributed Clock (DC) and Distributed Epoch (DE) recording schemes to eliminate excessive thread synchronization for OpenMP record and replay. Our evaluation on representative HPC applications with ReOMP, which we used to realize DC and DE recording, shows that our approach is 2-5x more efficient than traditional approaches that synchronize on every shared-memory access. Furthermore, we demonstrate that our approach can be easily combined with MPI-level replay tools to replay non-trivial MPI+OpenMP applications. We achieve this by integrating ReOMP into ReMPI, an existing scalable MPI record-and-replay tool, with only a small MPI-scale-independent runtime overhead.

Fu, Xiang↗

UNITY: Unified Memory and Storage Space

UNITY is a 36-month project focused on providing design and evaluate a new distributed storage paradigm that unifies the traditionally distinct application views of memory- and file-based data storage into a single scalable and resilient environment. The project is a collaboration among Oak Ridge National Laboratory (ORNL, Lead institution), Los Alamos National Labs (LANL), and Georgia Tech (GT). The main contributions of the GT team have been around development of low level systems software for best leveraging the capabilities of new types of persistent memory technologies, and for development of methods for intelligent data management across memory/storage substrates with heterogeneous components. GT contributed the Phoenix library for optimized checkpoint/restart for HPC I/O for systems with non-volatile memory (NVM), the NVStream library for NVM-specialized streaming I/O for HPC workflows, the CoMerge, Mnemo and Kleio solutions for intelligent data management on NVM-based systems. These contributions result in significant improvements in both application performance and system efficiency.

97 MATHEMATICS AND COMPUTING↗

Magnon confinement in epitaxial antiferromagnetic oxide heterostructures.

Magnons, the quanta of spin waves, have been extensively studied in a range of materials for spintronics, particularly for non-volatile logic-in-memory devices. Controlling magnons in conventional antiferromagnets and harnessing them in practical applications, however, remains a challenge. Here, we demonstrate highly efficient magnon transport in a LaFeO3/ BiFeO3/ LaFeO3 all-antiferromagnetic system, which can be controlled electrically, making it highly desirable for energy-efficient computation. Leveraging spin-orbit-driven spin-charge transduction, we demonstrate that this material architecture permits magnon confinement in ultrathin antiferromagnets, enhancing the output voltage generated by magnon transport by several orders of magnitude, which provides a pathway to enable magnetoelectric memory and logic functionalities. Additionally, the non-volatility of output voltage enables ultralowpower logic-in-memory processing, where magnonic devices can be efficiently reconfigured via electrically controlled magnon spin currents within magnetoelectric channels.

Husain, Sajid↗

In Situ Machine Learning for Intelligent Data Capture on Exascale Platforms. Final Report

In many dynamic systems, interesting events occur locally in time and space. Examples of such systems include ignition events in combustion simulations, material fractures in mechanics simulations, and extreme weather events in climate simulations. Due to memory constraints and data I/O costs, current simulation workflows save data at regularly spaced time-steps, at a fixed rate determined before the start of the simulation. Often this mode of operation results in missed events of interest, necessitating a simulation restart from before an event occurred with more frequent data saves. This data saving workflow is grossly inefficient and is already a bottleneck in the computing process. We propose to develop machine learning algorithms that can detect when interesting dynamical events are occurring, triggering data saves. These machine learning algorithms will perform in situ anomaly detection to flag regions with different dynamical properties than those previously recorded. The adaptive data saves would be local in time and space to match the event of interest, thereby enabling a much more efficient workflow that will reduce data I/O costs and data storage memory requirements. The algorithms will be tested on two applications: auto-ignition simulations and climate simulations. A critical component of this project will be developing machine learning algorithms that can be deployed efficiently in situ on HPC platforms with out-of-the-box functionality. The development of in situ machine learning methods to detect anomalous events would enable a more efficient and effective workflow, in which all the relevant data are saved in a single simulation run, without re-starts or scientist intervention.

42 ENGINEERING↗