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SNS programming environment user's guide

This document briefly describes the computing environment for the Supercomputing Network Subsystem (SNS) of the Central Scientific Computing Complex of the Langley Research Center. The major SNS computers are a CRAY-2, a CRAY Y-MP, a CONVEX C-210, and a CONVEX C-220. It describes the software that is common to all of these computers, including; the UNIX operating system, graphics, networking utilities, mass storage, and mathematical libraries. It also describes file management, validation, SNS configuration, documentation and customer services. The document is intended for all SNS users as a ready reference to frequently asked questions and to more detailed information contained within the vendor manuals. It is appropriate for both the novice and the experienced user.

Supercomputing↗

A Decision-Based Iterative Modeling Framework for Probabilistic Performance Assessments - 18441

Radiological probabilistic performance assessments (PPAs) employ highly complex computer models to simulate the release of radionuclides from wastes in an engineered disposal facility, migration of these radionuclides over time, and resulting radiological dose to potentially exposed individuals. An iterative approach to PPA modeling is described to help define the appropriate complexity of the computer model. An initial model is developed that addresses all relevant processes and media, but that employs preliminary statistical parameter distributions to minimize the initial effort expended. Where appropriate, transport and exposure submodels with simplifying assumptions are also used in the initial model. Different assumptions and boundaries may be explored with the initial model to assess their importance in constraining model results. Exploration of the results of the initial model are used to determine the benefits of model refinements, and to guide such refinements to focus on specific areas of the model that most influence the model outputs of interest. This approach promotes efficiency and model parsimony, but does not compromise defensibility when performed in a transparent manner. Key model boundaries for a PPA include the time frame of the modeling (temporal boundaries), where future human receptors may be located (spatial boundaries), and what types of land uses and activities may exist in the future (exposure scenarios). Simplified transport and exposure models can be useful in helping decision makers and stakeholders establish such boundaries by analyzing the consequences of selecting different bounds and understanding which assumptions and boundaries have the greatest influence on the magnitude and distribution of model results. Pathway analysis and parameter sensitivity analysis performed on PPA model results are key components of the iterative modeling approach. The objective of pathway analysis is to identify the critical radionuclides and pathways contributing to radiation dose during the modeling performance period. An environmental 'pathway' is described by the connections from a waste package or cell in the disposal facility to a future human exposure event. These connections are commonly visualized using graphical means. A simple example of a potentially complete pathway for radon-222 is: radium-containing waste → radon emanation → upwards diffusion in cap material → diffusion/advection into a future building → inhalation exposure to a building occupant Parameter sensitivity analysis is conducted on the results of a PPA to identify those specific model input parameters whose distribution of values contributes the most to the distribution of target model output, such as annual radiation dose. Pathway and sensitivity analyses on initial modeling results provide information for guiding subsequent model development, and possibly interim decisions, by informing questions tied to the modeling objectives and performance criteria. For example, questions related to radiological doses from existing disposals may include: 1. Is radiation dose from radiological exposures either obviously negligible or obviously unacceptable based on initial modeling results? 2. If dose is not obviously negligible or unacceptable relative to applicable performance criteria, what model refinements would reduce uncertainty in the results to better inform decisions? (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Static Subspace Approximation for Random Phase Approximation Correlation Energies: Implementation and Performance

Developing theoretical understanding of complex reactions and processes at interfaces requires using methods that go beyond semilocal density functional theory to accurately describe the interactions between solvent, reactants and substrates. Methods based on many-body perturbation theory, such as the random phase approximation (RPA), have previously been limited due to their computational complexity. However, this is now a surmountable barrier due to the advances in computational power available, in particular through modern GPU-based supercomputers. In this work, we describe the implementation of RPA calculations within BerkeleyGW and show its favorable computational performance on large complex systems relevant for catalysis and electrochemistry applications. Our implementation builds off of the static subspace approximation which, by employing a compressed representation of the frequency dependent polarizability, enables the evaluation of the RPA correlation energy with significant acceleration and systematically controllable accuracy. We find that the computational cost of calculating the RPA correlation energy scales only linearly with system size for systems containing up to 50 thousand bands, and is expected to scale quadratically thereafter. We also show excellent strong scaling results across several supercomputers, demonstrating the performance and portability of this implementation.

algorithmic development↗

Evolutionary Computational Methods for Identifying Emergent Behavior in Autonomous Systems

A technique based on Evolutionary Computational Methods (ECMs) was developed that allows for the automated optimization of complex computationally modeled systems, such as autonomous systems. The primary technology, which enables the ECM to find optimal solutions in complex search spaces, derives from evolutionary algorithms such as the genetic algorithm and differential evolution. These methods are based on biological processes, particularly genetics, and define an iterative process that evolves parameter sets into an optimum. Evolutionary computation is a method that operates on a population of existing computational-based engineering models (or simulators) and competes them using biologically inspired genetic operators on large parallel cluster computers. The result is the ability to automatically find design optimizations and trades, and thereby greatly amplify the role of the system engineer.

Terrile, Richard J.↗

Characterizing quantum supremacy in near-term devices

A critical question for quantum computing in the near future is whether quantum devices without error correction can perform a well-defined computational task beyond the capabilities of supercomputers. Such a demonstration of what is referred to as quantum supremacy requires a reliable evaluation of the resources required to solve tasks with classical approaches. Here, we propose the task of sampling from the output distribution of random quantum circuits as a demonstration of quantum supremacy. We extend previous results in computational complexity to argue that this sampling task must take exponential time in a classical computer. We introduce cross-entropy benchmarking to obtain the experimental fidelity of complex multiqubit dynamics. This can be estimated and extrapolated to give a success metric for a quantum supremacy demonstration. We study the computational cost of relevant classical algorithms and conclude that quantum supremacy can be achieved with circuits in a two-dimensional lattice of 7 × 7 qubits and around 40 clock cycles. This requires an error rate of around 0.5% for two-qubit gates (0.05% for one-qubit gates), and it would demonstrate the basic building blocks for a fault-tolerant quantum computer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Formal Requirements-Based Programming for Complex Systems

Computer science as a field has not yet produced a general method to mechanically transform complex computer system requirements into a provably equivalent implementation. Such a method would be one major step towards dealing with complexity in computing, yet it remains the elusive holy grail of system development. Currently available tools and methods that start with a formal model of a system and mechanically produce a provably equivalent implementation are valuable but not sufficient. The gap that such tools and methods leave unfilled is that the formal models cannot be proven to be equivalent to the system requirements as originated by the customer For the classes of complex systems whose behavior can be described as a finite (but significant) set of scenarios, we offer a method for mechanically transforming requirements (expressed in restricted natural language, or appropriate graphical notations) into a provably equivalent formal model that can be used as the basis for code generation and other transformations. While other techniques are available, this method is unique in offering full mathematical tractability while using notations and techniques that are well known and well trusted. We illustrate the application of the method to an example procedure from the Hubble Robotic Servicing Mission currently under study and preliminary formulation at NASA Goddard Space Flight Center.

Rash, James L.↗

Development and Use of Engineering Standards for Computational Fluid Dynamics for Complex Aerospace Systems

Computational fluid dynamics (CFD) and other advanced modeling and simulation (M&S) methods are increasingly relied on for predictive performance, reliability and safety of engineering systems. Analysts, designers, decision makers, and project managers, who must depend on simulation, need practical techniques and methods for assessing simulation credibility. The AIAA Guide for Verification and Validation of Computational Fluid Dynamics Simulations (AIAA G-077-1998 (2002)), originally published in 1998, was the first engineering standards document available to the engineering community for verification and validation (V&V) of simulations. Much progress has been made in these areas since 1998. The AIAA Committee on Standards for CFD is currently updating this Guide to incorporate in it the important developments that have taken place in V&V concepts, methods, and practices, particularly with regard to the broader context of predictive capability and uncertainty quantification (UQ) methods and approaches. This paper will provide an overview of the changes and extensions currently underway to update the AIAA Guide. Specifically, a framework for predictive capability will be described for incorporating a wide range of error and uncertainty sources identified during the modeling, verification, and validation processes, with the goal of estimating the total prediction uncertainty of the simulation. The Guide's goal is to provide a foundation for understanding and addressing major issues and concepts in predictive CFD. However, this Guide will not recommend specific approaches in these areas as the field is rapidly evolving. It is hoped that the guidelines provided in this paper, and explained in more detail in the Guide, will aid in the research, development, and use of CFD in engineering decision-making.

Lee, Hyung B.↗

Reduced-order modeling on a near-term quantum computer

Quantum computing is an advancing area of research in which computer hardware and algorithms are developed to take advantage of quantum mechanical phenomena. In recent studies, quantum algorithms have shown promise in solving linear systems of equations as well as systems of linear ordinary differential equations (ODEs) and partial differential equations (PDEs). Reducedorder modeling (ROM) algorithms for studying fluid dynamics have shown success in identifying linear operators that can describe flowfields, where dynamic mode decomposition (DMD) is a particularly useful method in which a linear operator is identified from data. In this work, DMD is reformulated as an optimization problem to propagate the state of the linearized dynamical system on a quantum computer. This reformulation was chosen as a means of facilitating implementation on a near-term quantum computer. Quadratic unconstrained binary optimization (QUBO), a technique for optimizing quadratic polynomials in binary variables, allows for quantum annealing algorithms to be applied. A quantum circuit model (quantum approximation optimization algorithm, QAOA) is utilized to obtain predictions of the state trajectories. Results are shown for the quantum-ROM predictions for flow over a 2D cylinder at Re = 220 and flow over a NACA0009 airfoil at Re = 500 and α = 15°. The quantum-ROM predictions are found to depend on the number of bits utilized for a fixed point representation and the truncation level of the DMD model. Comparisons with DMD predictions from a classical computer algorithm are made, as well as an analysis of the computational complexity and prospects for future, more fault-tolerant quantum computers.

97 MATHEMATICS AND COMPUTING↗

Discrete square root filtering - A survey of current techniques.

Current techniques in square root filtering are surveyed and related by applying a duality association. Four efficient square root implementations are suggested, and compared with three common conventional implementations in terms of computational complexity and precision. It is shown that the square root computational burden should not exceed the conventional by more than 50% in most practical problems. An examination of numerical conditioning predicts that the square root approach can yield twice the effective precision of the conventional filter in ill-conditioned problems. This prediction is verified in two examples.

Kaminskii, P. G.↗

CONVEX mini manual

The use of the CONVEX computers that are an integral part of the Supercomputing Network Subsystems (SNS) of the Central Scientific Computing Complex of LaRC is briefly described. Features of the CONVEX computers that are significantly different than the CRAY supercomputers are covered, including: FORTRAN, C, architecture of the CONVEX computers, the CONVEX environment, batch job submittal, debugging, performance analysis, utilities unique to CONVEX, and documentation. This revision reflects the addition of the Applications Compiler and X-based debugger, CXdb. The document id intended for all CONVEX users as a ready reference to frequently asked questions and to more detailed information contained with the vendor manuals. It is appropriate for both the novice and the experienced user.

Tennille, Geoffrey M.↗

Evolutionary Computation for the Identification of Emergent Behavior in Autonomous Systems

Over the past several years the Center for Evolutionary Computation and Automated Design at the Jet Propulsion Laboratory has developed a technique based on Evolutionary Computational Methods (ECM) that allows for the automated optimization of complex computationally modeled systems. An important application of this technique is for the identification of emergent behaviors in autonomous systems. Mobility platforms such as rovers or airborne vehicles are now being designed with autonomous mission controllers that can find trajectories over a solution space that is larger than can reasonably be tested. It is critical to identify control behaviors that are not predicted and can have surprising results (both good and bad). These emergent behaviors need to be identified, characterized and either incorporated into or isolated from the acceptable range of control characteristics. We use cluster analysis of automatically retrieved solutions to identify isolated populations of solutions with divergent behaviors.

Terrile, Richard J.↗

Simulations of frustrated Ising Hamiltonians using quantum approximate optimization

Novel magnetic materials are important for future technological advances. Theoretical and numerical calculations of ground-state properties are essential in understanding these materials, however, computational complexity limits conventional methods for studying these states. Here we investigate an alternative approach to preparing materials ground states using the quantum approximate optimization algorithm (QAOA) on near-term quantum computers. We study classical Ising spin models on unit cells of square, Shastry-Sutherland and triangular lattices, with varying field amplitudes and couplings in the material Hamiltonian. We find relationships between the theoretical QAOA success probability and the structure of the ground state, indicating that only a modest number of measurements (≲100) are needed to find the ground state of our nine-spin Hamiltonians, even for parameters leading to frustrated magnetism. We further demonstrate the approach in calculations on a trapped-ion quantum computer and succeed in recovering each ground state of the Shastry-Sutherland unit cell with probabilities close to ideal theoretical values. The results demonstrate the viability of QAOA for materials ground state preparation in the frustrated Ising limit, giving important first steps towards larger sizes and more complex Hamiltonians where quantum computational advantage may prove essential in developing a systematic understanding of novel materials.

97 MATHEMATICS AND COMPUTING↗

Applying Quantum Computing to Simulate Power System Dynamics

Power system dynamics are generally modeled by high dimensional nonlinear differential-algebraic equations due to a large number of generators, loads, and transmission lines. Thus, its computational complexity grows exponentially with the system size. This paper demonstrates the potential use of quantum computing algorithms to model the power system dynamics. Leveraging a symbolic programming framework, we equivalently convert the power system dynamics’ differential algebraic equations (DAEs) into ordinary differential equations (ODEs), where the data of the state vector can be encoded into quantum computers via amplitude encoding. The system's nonlinearity is captured by Taylor polynomial expansion, the quantum state tensor, and Hamiltonian simulation, whereas state variables can be updated by a quantum linear equation solver. Our results show that quantum computing can simulate the dynamics of the power system with high accuracy, whereas its complexity is polynomial in the logarithm of the system dimension. Our work also illustrates the use of scientific machine learning tools for implementing scientific computing concepts, e.g., Taylor expansion, DAEs/ODEs transform, and quantum computing solver, in the field of power engineering.

Tran, Huynh↗

Unveiling User Behavior on Summit Login Nodes as a User

We observe and analyze usage of the login nodes of the leadership class Summit supercomputer from the perspective of an ordinary user—not a system administrator—by periodically sampling user activities (job queues, running processes, etc.) for two full years (2020–2021). Our findings unveil key usage patterns that evidence misuse of the system, including gaming the policies, impairing I/O performance, and using login nodes as a sole computing resource. Our analysis highlights observed patterns for the execution of complex computations (workflows), which are key for processing large-scale applications.

Wilkinson, Sean↗

2019 Budget Request for the DOE Computational Science Graduate Fellowship (CSGF) Grant

The Department of Energy Computational Science Graduate Fellowship (DOE CSGF) is necessary to meet the continual challenging national workforce needs that arise as computational science and engineering problems continue to grow in scope and complexity. Computational science and engineering (CSE) is a multidisciplinary approach that uses scientific computing to solve practical problems methods and to supply technical tools across the scientific discovery spectrum. In particular, the DOE CSGF emphasizes high-performance computing (HPC) that enables CSE that advances science and engineering in directions important to the DOE and the economy in general. Over the past half-century, HPC has been an essential tool for DOE’s success. During this period, important missions, such as nuclear stockpile stewardship, have turned to HPC as an essential technology. Entire science disciplines, such as biology and cosmology, have been transformed through the augmentation of scientific observation via HPC. At government laboratories and in industry, DOE CSGF alumni are helping push traditional HPC boundaries while contributing to discoveries in high-energy physics, renewable energy, fusion-reactor design, additive manufacturing, nanomaterials for next-generation batteries and transistors, and turbine and advanced nuclear reactor modeling. In addition, HPC is used to address national health needs that will eventually point to cures both by helping cancer researchers manage and analyze huge troves of data, by simulating biological mechanisms, and by accelerating drug development — including continuing to rise to the challenge of pandemic-related research. A 2023 report from the ASCAC Subcommittee on American Competitiveness and Innovation to the ASCR office, “Can the United States Maintain Its Leadership in High-Performance Computing?” says of the Program, “The CSGF program provides a barometer for disciplines that will be of interest to future DOE computing.” An explosion in scientific and technological data has driven the need for increasingly sophisticated HPC to transform those data into scientific understanding. With access to more and more data and the proliferation of HPC, Machine Learning and Artificial Intelligence are experiencing a renaissance, complementing the now well-established use of computational simulation. Indeed, in its September 2020 subcommittee report on “AI/ML, Data Intensive Science and High-Performance Computing”, the DOE Advanced Scientific Computing Advisory Committee (ASCAC) explicitly called for a fellowship program to train computational and data scientists to tackle exascale and data-intensive computing challenges. This collaboration of empirical and theory-based modeling will increasingly inform federal policymakers whose decisions affect American society and future generations, and it requires highly skilled and intellectually agile computational scientists who can support the fast-moving DOE National Laboratory research environment. In fact, the DOE CSGF program has explicitly and consistently addressed this need.

97 MATHEMATICS AND COMPUTING↗

Method and system for efficient video compression with low-complexity encoder

Disclosed are a method and system for video compression, wherein the video encoder has low computational complexity and high compression efficiency. The disclosed system comprises a video encoder and a video decoder, wherein the method for encoding includes the steps of converting a source frame into a space-frequency representation; estimating conditional statistics of at least one vector of space-frequency coefficients; estimating encoding rates based on the said conditional statistics; and applying Slepian-Wolf codes with the said computed encoding rates. The preferred method for decoding includes the steps of; generating a side-information vector of frequency coefficients based on previously decoded source data, encoder statistics, and previous reconstructions of the source frequency vector; and performing Slepian-Wolf decoding of at least one source frequency vector based on the generated side-information, the Slepian-Wolf code bits and the encoder statistics.

Chen, Jun↗