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At least 1,315 records · Page 73

Multiscale Computation: Needs and Opportunities for BER Science

The Environmental Molecular Sciences Laboratory (EMSL), a scientific user facility managed by Pacific Northwest National Laboratory for the U.S. Department of Energy, Office of Biological and Environmental Research (BER), conducted a one-day workshop on August 26, 2014 on the topic of “Multiscale Computation: Needs and Opportunities for BER Science.” Twenty invited participants, from various computational disciplines within the BER program research areas, were charged with the following objectives: Identify BER-relevant models and their potential cross-scale linkages that could be exploited to better connect molecular-scale research to BER research at larger scales, and Identify critical science directions that will motivate EMSL decisions regarding future computational (hardware and software) architectures.

97 MATHEMATICS AND COMPUTING↗

Aladyn - Adaptive Neural Network Molecular Dynamics Simulation Code: Computational Materials Mini-Application

This report provides an overview and commands description of the Computational Materials mini-application, Aladyn. Aladyn is a simple molecular dynamics code written in FORTRAN 2008, which is designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of quantum mechanics-based energy calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory (DFT) method. The Aladyn code is being released to serve as a training testbed for students and professors in academia to explore possible optimization algorithms for parallel computing on multicore central processing unit (CPU) computers or computers utilizing many core architectures based on graphic processing units (GPUs). The effort is related to the High Performance Computing Incubator (HPCI) project at NASA Langley Research Center.

Yamakov, Vesselin I.↗

Research on acceleration method of reactor physics based on FPGA platforms

The physical designs of the new concept reactors which have complex structure, various materials and neutronic energy spectrum, have greatly improved the requirements to the calculation methods and the corresponding computing hardware. Along with the widely used parallel algorithm, heterogeneous platforms architecture has been introduced into numerical computations in reactor physics. Because of the natural parallel characteristics, the CPU-FPGA architecture is often used to accelerate numerical computation. This paper studies the application and features of this kind of heterogeneous platforms used in numerical calculation of reactor physics through practical examples. After the designed neutron diffusion module based on CPU-FPGA architecture achieves a 11.2 speed up factor, it is proved to be feasible to apply this kind of heterogeneous platform into reactor physics. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Probabilistic Modeling of a Three-Stage Human Landing System Architecture

Space Policy Directive-1 has led to NASA partnerships with commercial entities on procurement which includes the development of the Human Landing System (HLS) [1]. With the goal of delivering human crew to the lunar surface by 2024, system uncertainties become an important obstacle to the maturation of multiple new, driving technologies and mission concepts of the HLS program. As unmitigated uncertainties have previously led to failed development programs, these risks and their impacts must be understood and handled to ensure program success [2]. Sources of uncertainty include novel engine designs and configurations, increased reliance on cryogenic fluid management(CFM), and refueling technologies—which propagate as high-level performance metrics such as overall propellant mass and engine performance. Also, the occurrence of operational uncertainties—e.g. launch conditions or need to abort during the mission—can cause cascading effects on the rest of the mission that are difficult to definitively quantify, and are outside the scope of control. These concrete examples and other occurrences can be categorized as either epistemic or aleatory uncertainties.Epistemic uncertainty arises due to a lack of knowledge and can be alleviated with design and program maturation. Aleatory uncertainty is due to the inherent randomness of the system and cannot be directly reduced, unlike epistemic uncertainty. Robust design and probabilistic methods can compensate for aleatory effects. A taxonomy of uncertainty is referred to for this work [3]. In this paper, a probabilistic methodology to handle uncertainties has been demonstrated on a three-element HLS concept [1, 4], which allows tracking of current best estimates of the concept and assessment of concept design robustness against uncertainties. A sample case has been completed for this abstract, and an expansion on the methodology will be included in the final paper. This methodology has two key parts: first, the creation of a dynamic architecture model of a three-element HLS concept; and second, its use with surrogate modeling and range estimating techniques to capture and propagate uncertainties. This abstract will cover the basics of the approach used, and further details and justifications will be in the final paper.The mission profile associated with this three-element concept (Fig 1) was modeled as a set of mission events that facilitated mass changes, idles, or spacecraft maneuvers. The mission profile scope starts with each element’s NRHO orbit insertion and aggregation and ends at post-sortie rendezvous with Orion. More detail on the mission profile will be in the final paper. The DYnamic Rocket EQuation Tool (DYREQT), a space systems synthesis and sizing framework used by NASA, was used as the physics framework to model the HLS architecture for applying the probabilistic methodology [5, 6]. Specifically, a parametric representation of the lander, ascent, and transfer elements and the mission profile of each element was established, with vehicle and mission parameters available as inputs to allow for a dynamic model. Each vehicle stage was modeled with high-level performance metrics, using Isp and propellant mass fraction (PMF) to remain parametric. For the probabilistic analysis, uncertainties of interest within the HLS concept were enumerated and represented as parameters within the DYREQT model as inputs for vehicle stages or mission profile events. These parameters were frozen at their nominal values for the purposes of baselining architecture performance and sizing the vehicle appropriately based on reference documentation [1]. Range estimating—a probabilistic method that combines Monte Carlo sampling, focus on critical parameters, and heuristics to assess risk and opportunities—is traditionally used with Mass Equipment Lists (MELs), but has been adapted with operational parameters as well as vehicle parameters in theDYREQT model to capture mission uncertainty alongside vehicle uncertainty [7, 3]. This method was selected due to its application and insight on a system from a bottom-up perspective, independence from historical rules of thumb, and ability to generate sensitivities based on design decisions and uncertainties. As a sample case for the abstract, the boiloff rates of the vehicle elements and the loiter times during the mission (simulating launch time variations and changing window of opportunities) were used with range estimating to provide preliminary results. To perform the range estimation portion of this methodology (depicted in Fig. 3, further details in final paper), the DYREQT model was sampled using a Design of Experiments (DoE) to efficiently explore the architecture design space with respect to the sample set of uncertainty parameters; 5,000 cases via Latin Hypercube Sampling were computed on the DYREQT architecture model. Then, the results were used to create surrogate models, multivariate regressions that can visualize hypercube trends in the design space, of the architecture with respect to the uncertainty parameters. Range estimating was applied to the surrogates instead of the actual models, which saves computational expense due to the bulk of cases needed for the Monte Carlo simulation as part of range estimating. Uncertainty parameters were sampled independently from triangular distributions using the DoE ranges as ‘min’ and ‘max’, and the nominal value as ‘most likely’. Based engineering intuition, some uncertainty parameters are correlated—e.g. if the main propellant has a high boil-off rate, the oxidizer should follow suit as both are related to CFM technology.While a Monte Carlo simulation samples all inputs as independent, the results would show model correlations; thus, it is efficient to sample the inputs as correlated. Using a correlation matrix constructed for the uncertainty parameters, previously independent samples were transformed to perform a Correlated Monte Carlo. A table for the DoE ranges and probability distribution parameters is shown in Table 1, and more details on Correlated Monte Carlo Simulations will be discussed in the final paper. The model’s resulting DoE showed that multivariate polynomial equations fit via least squares method captured its behavior accurately for the sample case. For the Correlated Monte Carlo Simulation, a positive correlation between fuel and oxidizer boiloff rates was used as a demonstration. 10,000 cases were computed with the surrogates and the launched masses for each vehicle element was collated. The results can be displayed in a probability density function (PDF), showing the impact of the uncertainty parameters chosen. Integrating the PDFs will yield a cumulative distribution function (CDF) that shows the cumulative probability of a given value on the x-axis. For the sample case, the elements’ launch mass margin was calculated and represented in as CDFs, as a demonstrated representation of figures of merit for the HLS concept. For the lander and ascent elements, the NRHO mass insertion limit is 16t; the transfer element has a limit of 30t [1]. It can be seen with Figure 2 that this probabilistic methodology can provide insight into mass margin with respect to the uncertainties being modeled. Currently, the results show that the lander (descent) vehicle element has the most restrictive design space; it is the only element to show a 10% probability of negative margin. Further analysis on the Monte Carlo results will show sensitivities for driving constraints and parameters for architecture feasibility, which can lead to establishing potential mission rules.The combination of range estimating with a parametric architecture model for HLS demonstrated the capability of this probabilistic methodology in a sample case. As the HLS development progresses, this methodology has the potential for keeping current best estimates of architecture performance for awarded concepts due to the flexibility in DYREQT’s modeling framework and its parametric nature. Concept maturation and increased epistemic knowledge can be injected into the model probabilistic modeling, and thus continue to track probability of mission success.

Stephanie Y Zhu↗

Architecture and data processing alternatives for the TSE computer. Volume 2: Extraction of topological information from an image by the Tse computer

A simple programmable Tse processor organization and arithmetic operations necessary for extraction of the desired topological information are described. Hardware additions to this organization are discussed along with trade-offs peculiar to the tse computing concept. An improved organization is presented along with the complementary software for the various arithmetic operations. The performance of the two organizations is compared in terms of speed, power, and cost. Software routines developed to extract the desired information from an image are included.

Jones, J. R.↗

Architecture and data processing alternatives for the TSE computer. Volume 3: Execution of a parallel counting algorithm using array logic (Tse) devices

A parallel algorithm for counting the number of logic-l elements in a binary array or image developed during preliminary investigation of the Tse concept is described. The counting algorithm is implemented using a basic combinational structure. Modifications which improve the efficiency of the basic structure are also presented. A programmable Tse computer structure is proposed, along with a hardware control unit, Tse instruction set, and software program for execution of the counting algorithm. Finally, a comparison is made between the different structures in terms of their more important characteristics.

Metcalfe, A. G.↗

Architecture and data processing alternatives for the tse computer. Volume 4: Image rotation using tse operations

The tse computer's capability of achieving image congruence between temporal and multiple images with misregistration due to rotational differences is reported. The coordinate transformations are obtained and a general algorithms is devised to perform image rotation using tse operations very efficiently. The details of this algorithm as well as its theoretical implications are presented. Step by step procedures of image registration are described in detail. Numerous examples are also employed to demonstrate the correctness and the effectiveness of the algorithms and conclusions and recommendations are made.

Kao, M. H.↗

HACC: extreme scaling and performance across diverse architectures, In: SC '13 Proceedings of the International Conference on High Performance Computing, Networking, Storage and Analysis

Supercomputing is evolving towards hybrid and accelerator-based architectures with millions of cores. The HACC (Hardware/Hybrid Accelerated Cosmology Code) framework exploits this diverse landscape at the largest scales of problem size, obtaining high scalability and sustained performance. Developed to satisfy the science requirements of cosmological surveys, HACC melds particle and grid methods using a novel algorithmic structure that flexibly maps across architectures, including CPU/GPU, multi/many-core, and Blue Gene systems. We demonstrate the success of HACC on two very different machines, the CPU/GPU system Titan and the BG/Q systems Sequoia and Mira, attaining unprecedented levels of scalable performance. We demonstrate strong and weak scaling on Titan, obtaining up to 99.2% parallel efficiency, evolving 1.1 trillion particles. On Sequoia, we reach 13.94 PFlops (69.2% of peak) and 90% parallel efficiency on 1,572,864 cores, with 3.6 trillion particles, the largest cosmological benchmark yet performed. HACC design concepts are applicable to several other supercomputer applications.

Computer Science↗

Vision Transformers Explained Series

Since their introduction in 2017 with Attention is All You Need¹, transformers have established themselves as the state of the art for natural language processing (NLP). In 2021, An Image is Worth 16x16 Words successfully adapted transformers for computer vision tasks. Since then, numerous transformer-based architectures have been proposed for computer vision. This article walks through the Vision Transformer (ViT) as laid out in An Image is Worth 16x16 Words.

97 MATHEMATICS AND COMPUTING↗

Computing in AEC Education: Hindsight, Insight, and Foresight

In the architecture, engineering, and construction (AEC) fields, computing and information technologies play an increasingly prevalent and complex role in day-to-day work. Consequently, educators must adjust and, in many cases, reimagine curricula and teaching methodologies to adapt to the changing landscape. Past research efforts led by the ASCE Computing Division Education Committee, formerly called the Task Committee on Computing Education of the Technical Council on Computing and Information Technology (TCCIT), have regularly surveyed AEC educators to understand computing trends in AEC curricula, with the latest survey taking place nearly a decade ago. This work presents the results of an updated survey that used this prior work as a springboard, providing timely insights into the computing skills and curricular barriers faced by AEC educators today. The results showed that the technical skills used by students have evolved, but the barriers faced in incorporating new skills into curricula have remained largely the same. In addition to comparisons with prior surveys, this work presents the results of an expanded, open-ended portion of the survey that explores educator perspectives on the future of the AEC workforce in a broader lens than used in previous surveys. Thematic analysis of these open-ended responses revealed themes that were common among responses and provided organization to the findings. For example, educators provided their vision of what competencies the future AEC workforce would need, which were thematically organized into a continuum based on the level of interaction between humans and technology. These results suggest an increasingly complex and evolving relationship between the AEC workforce and emerging technology, highlighting the need for educators to encourage the development of technological adaptability and agility. Overall, this work provides a systematic comparison of current educational practices in AEC computing with a decade ago to illustrate educational shifts and adds a prediction of AEC trends from experts in AEC education, providing crucial discussion of curricular transformations that will better position students for success in the workforce.

42 ENGINEERING↗

True Load Balancing for Matricized Tensor Times Khatri-Rao Product

MTTKRP is the bottleneck operation in algorithms used to compute the CP tensor decomposition. For sparse tensors, utilizing the compressed sparse fibers (CSF) storage format and the CSF-oriented MTTKRP algorithms is important for both memory and computational efficiency on distributed-memory architectures. Existing intelligent tensor partitioning models assume the computational cost of MTTKRP to be proportional to the total number of nonzeros in the tensor. However, this is not the case for the CSF-oriented MTTKRP on distributed-memory architectures. We outline two deficiencies of nonzero-based intelligent partitioning models when CSF-oriented MTTKRP operations are performed locally: failure to encode processors' computational loads and increase in total computation due to fiber fragmentation. We focus on existing fine-grain hypergraph model and propose a novel vertex weighting scheme that enables this model encode correct computational loads of processors. We also propose to augment the fine-grain model by fiber nets for reducing the increase in total computational load via minimizing fiber fragmentation. In this way, the proposed model encodes minimizing the load of the bottleneck processor. In conclusion, parallel experiments with real-world sparse tensors on up to 1024 processors prove the validity of the outlined deficiencies and demonstrate the merit of our proposed improvements in terms of parallel runtimes.

97 MATHEMATICS AND COMPUTING↗

Compiler generation and autotuning of communication-avoiding operators for geometric multigrid

This paper describes a compiler approach to introducing communication-avoiding optimizations in geometric multigrid (GMG), one of the most popular methods for solving partial differential equations. Communication-avoiding optimizations reduce vertical communication through the memory hierarchy and horizontal communication across processes or threads, usually at the expense of introducing redundant computation. We focus on applying these optimizations to the smooth operator, which successively reduces the error and accounts for the largest fraction of the GMG execution time. Our compiler technology applies both novel and known transformations to derive an implementation comparable to manually-tuned code. To make the approach portable, an underlying autotuning system explores the tradeoff between reduced communication and increased computation, as well as tradeoffs in threading schemes, to automatically identify the best implementation for a particular architecture and at each computation phase. Results show that we are able to quadruple the performance of the smooth operation on the finest grids while attaining performance within 94% of manually-tuned code. Overall we improve the overall multigrid solve time by 2.5× without sacrificing programer productivity.

97 MATHEMATICS AND COMPUTING↗

Portable Programming Model Exploration for LArTPC Simulation in a Heterogeneous Computing Environment: OpenMP vs. SYCL

The evolution of the computing landscape has resulted in the proliferation of diverse hardware architectures, with different flavors of GPUs and other compute accelerators becoming more widely available. To facilitate the efficient use of these architectures in a heterogeneous computing environment, several programming models are available to enable portability and performance across different computing systems, such as Kokkos, SYCL, OpenMP and others. As part of the High Energy Physics Center for Computational Excellence (HEP-CCE) project, we investigate if and how these different programming models may be suitable for experimental HEP workflows through a few representative use cases. One of such use cases is the Liquid Argon Time Projection Chamber (LArTPC) simulation which is essential for LArTPC detector design, validation and data analysis. Following up on our previous investigations of using Kokkos to port LArTPC simulation in the Wire-Cell Toolkit (WCT) to GPUs, we have explored OpenMP and SYCL as potential portable programming models for WCT, with the goal to make diverse computing resources accessible to the LArTPC simulations. In this work, we describe how we utilize relevant features of OpenMP and SYCL for the LArTPC simulation module in WCT. We also show performance benchmark results on multi-core CPUs, NVIDIA and AMD GPUs for both the OpenMP and the SYCL implementations. Comparisons with different compilers will also be given where appropriate.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Cross-fertilization between connectionist networks and highly parallel architectures

The theoretical and practical connections between connectionist schemes such as neural-network computers and traditional symbolic processing architectures involving a high degree of parallelism are explored, reviewing the results of recent investigations. Topics addressed include data flow, data structure, and control flow; conventional pointers; associative addressing; hashing and reduced representations; the problem of binding values to variables; and levels of parallelism. It is concluded that connectionism is more closely related to traditional computer science and technology than is generally admitted; more cooperation between followers of the two approaches is recommended.

Barnden, John↗

Scaling and performance portability of the particle-in-cell scheme for plasma physics applications through mini-apps targeting exascale architectures

We perform a scaling and performance portability study of the particle-in-cell scheme for plasma physics applications through a set of mini-apps we name "Alpine", which can make use of exascale computing capabilities. The mini-apps are based on Independent Parallel Particle Layer, a framework that is designed around performance portable and dimension independent particles and fields. We benchmark the simulations with varying parameters such as grid resolutions (5123 to 20483) and number of simulation particles (109 to 1011) with the following mini-apps: weak and strong Landau damping, bump-on-tail and two-stream instabilities, and the dynamics of an electron bunch in a charge-neutral Penning trap. We show strong and weak scaling and analyze the performance of different components on several pre-exascale architectures such as Piz-Daint, Cori, Summit and Perlmutter. While the scaling and portability study helps identify the performance critical components of the particle-in-cell scheme in the current state-of-the-art computing architectures, the mini-apps by themselves can be used to develop new algorithms and optimize their high performance implementations targeting exascale architectures.

Muralikrishnan, Sriramkrishnan↗