Performance Portability in the Uintah Runtime System Through the Use of Kokkos.
Abstract not provided.
Sunderland, Daniel↗
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Next-generation wargames
Over the past century, and particularly since the outset of the Cold War, wargames (interactive simulations used to evaluate aspects of tactics, operations, and strategy) have become an integral means for militaries and policy-makers to evaluate how strategic decisions are made related to nuclear weapons strategy and international security. Furthermore, these methods have also been applied beyond the military realm, to examine phenomena as varied as elections, government policy, international trade, and supply-chain mechanics. Today, a renewed focus on wargaming combined with access to sophisticated and inexpensive drag-and-drop digital game development frameworks and new cloud computing architectures have democratized the ability to enable massive multiplayer gaming experiences. With the integration of simulation tools and experimental methods from a variety of social science disciplines, a science-based experimental gaming approach has the potential to transform the insights generated from gaming by creating human-derived, large-n datasets for replicable, quantitative analysis. In the following, we outline challenges associated with contemporary simulation and wargaming tools, investigate where scholars have searched for game data, and explore the utility of new experimental gaming and data analysis methods in both policy-making and academic settings.
45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
RELAP-7 Beta Release: Summary of Capabilities
RELAP-7 is a nuclear systems safety analysis code being developed at the Idaho National Laboratory (INL). Building upon the decades of software development at the INL, we began the development of RELAP-7 in 2011 to support the Risk Informed Safety Margins Characterization (RISMC) Pathway. As part of this development, the first lines of RELAP-7 code were committed to the software revision control repository on November 7th, 2011. The overall design goal of RELAP-7 is to take advantage of the previous thirty years of advancements in computer architecture, software design, numerical methods, and physical models in order to provide capabilities needed for the RISMC methodology and to support nuclear power safety analysis. RELAP-7 is built using the INL’s modern scientific software development framework, MOOSE (Multi-physics Object Oriented Simulation Environment). MOOSE provides improved numerical calculations (including higher-order integration in both space and time, yielding converged second-order accuracy). The RELAP-7 code structure is based on multiple physical component models such as pipes, junctions, pumps, etc. Each component can have options for different fluid models such as single- and two-phase flow. This component-based and physics-based software architecture allows RELAP-7 to adopt different physical models for different applications. A relatively new two-phase hydrodynamic model, termed the ''7-Equation model'' for two phasic pressures, velocities, energies, and volumetric fraction, is incorporated into RELAP-7 for liquid-gas (water-steam) flows. This new model allows second-order integration because it is well-posed, which will reduce the numerical error associated with traditional systems analysis codes. In this paper, we provide a RELAP-7 capability list describing analysis features, range of applicability, and reactor components that will be available for the December 15th, 2014 beta release of the software.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Psi4: an open-source ab initio electronic structure program
The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–Fock and density-functional theory to configuration interaction and coupled cluster. The program is written entirely in C++ and relies on a new infrastructure that has been designed to permit high-efficiency computations of both standard and emerging electronic structure methods on conventional and high-performance parallel computer architectures. Psi4 offers flexible user input built on the Python scripting language that enables both new and experienced users to make full use of the program's capabilities, and even to implement new functionality with moderate effort. To maximize its impact and usefulness, Psi4 is available through an open-source license to the entire scientific community. © 2011 John Wiley & Sons, Ltd.
Chemistry↗
A Shift Selection Strategy for Parallel Shift-invert Spectrum Slicing in Symmetric Self-consistent Eigenvalue Computation
The central importance of large-scale eigenvalue problems in scientific computation necessitates the development of massively parallel algorithms for their solution. Recent advances in dense numerical linear algebra have enabled the routine treatment of eigenvalue problems with dimensions on the order of hundreds of thousands on the world’s largest supercomputers. In cases where dense treatments are not feasible, Krylov subspace methods offer an attractive alternative due to the fact that they do not require storage of the problem matrices. However, demonstration of scalability of either of these classes of eigenvalue algorithms on computing architectures capable of expressing massive parallelism is non-trivial due to communication requirements and serial bottlenecks, respectively. In this work, we introduce the SISLICE method: a parallel shift-invert algorithm for the solution of the symmetric self-consistent field (SCF) eigenvalue problem. The SISLICE method drastically reduces the communication requirement of current parallel shift-invert eigenvalue algorithms through various shift selection and migration techniques based on density of states estimation and k-means clustering, respectively. This work demonstrates the robustness and parallel performance of the SISLICE method on a representative set of SCF eigenvalue problems and outlines research directions that will be explored in future work.
97 MATHEMATICS AND COMPUTING↗
A Shift Selection Strategy for Parallel Shift-Invert Spectrum Slicing in Symmetric Self-Consistent Eigenvalue Computation
The central importance of large scale eigenvalue problems in scientific computation necessitates the development massively parallel algorithms for their solution. Recent advances in dense numerical linear algebra have enabled the routine treatment of eigenvalue problems with dimensions on the order of hundreds of thousands on the world's largest supercomputers. In cases where dense treatments are not feasible, Krylov subspace methods offer an attractive alternative due to the fact that they do not require storage of the problem matrices. However, demonstration of scalability of either of these classes of eigenvalue algorithms on computing architectures capable of expressing excessive parallelism is non-trivial due to communication requirements and serial bottlenecks, respectively. In this work, we introduce the SISLICE method: a parallel shift-invert algorithm for the solution of the symmetric self-consistent field (SCF) eigenvalue problem. The SISLICE method drastically reduces the communication requirement of current parallel shift-invert eigenvalue algorithms through various shift selection and migration techniques based on density of states estimation and k-means clustering, respectively. This work demonstrates the robustness and parallel performance of the SISLICE method on a representative set of SCF eigenvalue problems and outlines research directions which will be explored in future work.
97 MATHEMATICS AND COMPUTING↗
No Core CI calculations for light nuclei with chiral 2- and 3-body forces
The atomic nucleus is a self-bound system of strongly interacting nucleons. In No-Core Configuration Interaction calculations, the nuclear wavefunction is expanded in Slater determinants of single-nucleon wavefunctions (Configurations), and the many-body Schrödinger equation becomes a large sparse matrix problem. The challenge is to reach numerical convergence to within quantified numerical uncertainties for physical observables using finite truncations of the infinite-dimensional basis space. We discuss strategies for constructing and solving the resulting large sparse matrices for a set of low-lying eigenvalues and eigenvectors on current multicore computer architectures. Several of these strategies have been implemented in the code MFDn, a hybrid MPI/OpenMP Fortran code for ab initio nuclear structure calculations that scales well to over 200,000 cores. We discuss how the similarity renormalization group can be used to improve the numerical convergence. We present results for excitation energies and other selected observables for 8 Be and 12 C using realistic 2- and 3-body forces obtained from chiral perturbation theory. Finally, we demonstrate that collective phenomena such as rotational band structures can emerge from these microscopic calculations.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
ASC ATDM Level 2 Milestone #5325: Asynchronous Many-Task Runtime System Analysis and Assessment for Next Generation Platforms
This report provides in-depth information and analysis to help create a technical road map for developing next-generation programming models and runtime systems that support Advanced Simulation and Computing (ASC) work- load requirements. The focus herein is on asynchronous many-task (AMT) model and runtime systems, which are of great interest in the context of "Oriascale7 computing, as they hold the promise to address key issues associated with future extreme-scale computer architectures. This report includes a thorough qualitative and quantitative examination of three best-of-class AIM] runtime systems – Charm-++, Legion, and Uintah, all of which are in use as part of the Centers. The studies focus on each of the runtimes' programmability , performance , and mutability . Through the experiments and analysis presented, several overarching Predictive Science Academic Alliance Program II (PSAAP-II) Asc findings emerge. From a performance perspective, AIV runtimes show tremendous potential for addressing extreme- scale challenges. Empirical studies show an AM runtime can mitigate performance heterogeneity inherent to the machine itself and that Message Passing Interface (MP1) and AM11runtimes perform comparably under balanced conditions. From a programmability and mutability perspective however, none of the runtimes in this study are currently ready for use in developing production-ready Sandia ASC applications. The report concludes by recommending a co- design path forward, wherein application, programming model, and runtime system developers work together to define requirements and solutions. Such a requirements-driven co-design approach benefits the community as a whole, with widespread community engagement mitigating risk for both application developers developers. and high-performance computing runtime systein
97 MATHEMATICS AND COMPUTING↗
An embedded variable step IMEX scheme for the incompressible Navier–Stokes equations
This report presents a series of implicit–explicit (IMEX) variable stepsize algorithms for the incompressible Navier–Stokes equations (NSE). Here, IMEX means the nonlinear term is treated fully explicitly while the remaining terms are treated implicitly. With the advent of new computer architectures there has been growing demand for low memory solvers of this type. The addition of time adaptivity improves the accuracy and greatly enhances the efficiency of the algorithm. We prove energy stability of an embedded first–second order IMEX pair. For the first order member of the pair, we prove stability for variable stepsizes, and analyze convergence. We believe this to be the first proof of this type for a variable stepsize IMEX scheme for the incompressible NSE. We then define and test a variable stepsize, variable order IMEX scheme using these methods. Our work contributes several firsts for IMEX NSE schemes, including an energy argument and error analysis of a two-step, variable stepsize method, and embedded error estimation for an IMEX multi-step method.
42 ENGINEERING↗
Assessing the role of mini-applications in predicting key performance characteristics of scientific and engineering applications
Computational science and engineering application programs are typically large, complex, and dynamic, and are often constrained by distribution limitations. As a means of making tractable rapid explorations of scientific and engineering application programs in the context of new, emerging, and future computing architectures, a suite of miniapps has been created to serve as proxies for full scale applications. Each miniapp is designed to represent a key performance characteristic that does or is expected to significantly impact the runtime performance of an application program. In this paper we introduce a methodology for assessing the ability of these miniapps to effectively represent these performance issues. We applied this methodology to four miniapps, examining the linkage between them and an application they are intended to represent. Herein we evaluate the fidelity of that linkage. This work represents the initial steps required to begin to answer the question, ''Under what conditions does a miniapp represent a key performance characteristic in a full app?''
97 MATHEMATICS AND COMPUTING↗
Unorthodox parallelization for Bayesian quantum state estimation
Quantum state tomography (QST) allows for the reconstruction of quantum states through measurements and some inference technique under the assumption of repeated state preparations. Bayesian inference provides a promising platform to achieve both efficient QST and accurate uncertainty quantification, yet is generally plagued by the computational limitations associated with long Markov chains. In this work, we present a novel Bayesian QST approach that leverages modern distributed parallel computer architectures to efficiently sample a D-dimensional Hilbert space. Using a parallelized preconditioned Crank–Nicholson Metropolis–Hastings algorithm, we demonstrate our approach on simulated data and experimental results from IBM Quantum systems up to four qubits, showing significant speedups through parallelization. Although highly unorthodox in pooling independent Markov chains, our method proves remarkably practical, with validation ex post facto via diagnostics like the intrachain autocorrelation time. We conclude by discussing scalability to higher-dimensional systems, offering a path toward efficient and accurate Bayesian characterization of large quantum systems.
Bayesian inference↗
Remote voice training: A case study on space shuttle applications, appendix C
The Tile Automation System includes applications of automation and robotics technology to all aspects of the Shuttle tile processing and inspection system. An integrated set of rapid prototyping testbeds was developed which include speech recognition and synthesis, laser imaging systems, distributed Ada programming environments, distributed relational data base architectures, distributed computer network architectures, multi-media workbenches, and human factors considerations. Remote voice training in the Tile Automation System is discussed. The user is prompted over a headset by synthesized speech for the training sequences. The voice recognition units and the voice output units are remote from the user and are connected by Ethernet to the main computer system. A supervisory channel is used to monitor the training sequences. Discussions include the training approaches as well as the human factors problems and solutions for this system utilizing remote training techniques.
Mollakarimi, Cindy↗
Fault Resilient Domain Decomposition Preconditioner for PDEs
The move towards extreme-scale computing platforms challenges scientific simulations in many ways. Given the recent tendencies in computer architecture development, one needs to reformulate legacy codes in order to cope with large amounts of communication, system faults and requirements of low-memory usage per core. In this work, we develop a novel framework for solving partial differential equations (PDEs) via domain decomposition that reformulates the solution as a state-of-knowledge with a probabilistic interpretation. Such reformulation allows resiliency with respect to potential faults without having to apply fault detection, avoids unnecessary communication and is generally well-positioned for rigorous uncertainty quantification studies that target improvements of predictive fidelity of scientific models. We demonstrate our algorithm for one-dimensional PDE examples where artificial faults have been implemented as bit-flips in the binary representation of subdomain solutions.
97 MATHEMATICS AND COMPUTING↗
Scalable Asynchronous Domain Decomposition Solvers
We discuss how parallel implementations of linear iterative solvers generally alternate between phases of data exchange and phases of local computation. Increasingly large problem sizes and more heterogeneous compute architectures make load balancing and the design of low latency network interconnects that are able to satisfy the communication requirements of linear solvers very challenging tasks. In particular, global communication patterns such as inner products become increasingly limiting at scale. We explore the use of asynchronous communication based on one-sided Message Passing Interface primitives in the context of domain decomposition solvers. In particular, a scalable asynchronous two-level Schwarz method is presented. We discuss practical issues encountered in the development of a scalable solver and show experimental results obtained on a state-of-the-art supercomputer system that illustrate the benefits of asynchronous solvers in load balanced as well as load imbalanced scenarios. Using the novel method, we can observe speedups of up to four times over its classical synchronous equivalent.
97 MATHEMATICS AND COMPUTING↗
Performance portable ice-sheet modeling with MALI
High-resolution simulations of polar ice sheets play a crucial role in the ongoing effort to develop more accurate and reliable Earth system models for probabilistic sea-level projections. These simulations often require a massive amount of memory and computation from large supercomputing clusters to provide sufficient accuracy and resolution; therefore, it has become essential to ensure performance on these platforms. Many of today’s supercomputers contain a diverse set of computing architectures and require specific programming interfaces in order to obtain optimal efficiency. In an effort to avoid architecture-specific programming and maintain productivity across platforms, the ice-sheet modeling code known as MPAS-Albany Land Ice (MALI) uses high-level abstractions to integrate Trilinos libraries and the Kokkos programming model for performance portable code across a variety of different architectures. In this article, we analyze the performance portable features of MALI via a performance analysis on current CPU-based and GPU-based supercomputers. The analysis highlights not only the performance portable improvements made in finite element assembly and multigrid preconditioning within MALI with speedups between 1.26 and 1.82x across CPU and GPU architectures but also identifies the need to further improve performance in software coupling and preconditioning on GPUs. We perform a weak scalability study and show that simulations on GPU-based machines perform 1.24–1.92x faster when utilizing the GPUs. The best performance is found in finite element assembly, which achieved a speedup of up to 8.65x and a weak scaling efficiency of 82.6% with GPUs. We additionally describe an automated performance testing framework developed for this code base using a changepoint detection method. The framework is used to make actionable decisions about performance within MALI. We provide several concrete examples of scenarios in which the framework has identified performance regressions, improvements, and algorithm differences over the course of 2 years of development.
54 ENVIRONMENTAL SCIENCES↗
Modeling the Impacts of Material Properties on Oscillatory Neuron Behavior
In this study, neuromorphic computing, which mimics the functions of biological brains, offers improvements in both latency and energy efficiency over typical von Neumann computing architectures. Spiking neural networks can be especially power-efficient because they encode information temporally and can use more sparse electrical inputs. Here, we study the design of volatile memristors (variable resistors with memory) for neuronal devices, with particular consideration toward the feasibility of all-on-chip oscillation using built-in capacitance. We use circuit simulations to model the behavior of oscillator neurons with a range of realistic material properties. We find that energy inputs increase with insulating-phase resistivity, thermal conductivity, and device aspect ratio. However, we also find that the minimum capacitance needed for oscillation decreases with increasing insulating-phase resistivity, which opposes the constraints for power efficiency. Based on published data on NbO 2 , VO 2 , and EuNiO 3 , we find that existing materials can be engineered for all-on-chip spiking using their parasitic capacitance.
36 MATERIALS SCIENCE↗
Charge noise, spin-orbit coupling, and dephasing of single-spin qubits
Quantum dot quantum computing architectures rely on systems in which inversion symmetry is broken, and spin-orbit coupling is present, causing even single-spin qubits to be susceptible to charge noise. We derive an effective Hamiltonian for the combined action of noise and spin-orbit coupling on a single-spin qubit, identify the mechanisms behind dephasing, and estimate the free induction decay dephasing times T{sub 2}{sup *} for common materials such as Si and GaAs. Dephasing is driven by noise matrix elements that cause relative fluctuations between orbital levels, which are dominated by screened whole charge defects and unscreened dipole defects in the substrate. Dephasing times T{sub 2}{sup *} differ markedly between materials and can be enhanced by increasing gate fields, choosing materials with weak spin-orbit, making dots narrower, or using accumulation dots.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Characterization of Extremes and Compound Impacts: Applications of Machine Learning and Interpretable Neural Networks
Focal Area: This white paper responds to Focal area III by exploring data fusion, learning and explainable AI methods in characterizing hydrological extremes and interconnections. It also addresses Focal area II by using probabilistic AI and ensemble ML for predicting extremes and compound extremes. Science Challenge: A key question associated with the integrated water (or hydrological) cycle grand challenge in the Earth and Environmental Systems Sciences Division (EESSD) strategic plan, is how the frequency and intensity of hydrological events will change. Prediction of the tail behavior (extremes) of the hydrological cycle is especially challenging, because of their stochasticity and low probability. These extreme events and their compound impacts have significant societal and economic consequences. It is anticipated for the next-generation Earth System models (ESMs), that model predictability of the water cycle will improve with increased resolution (e.g., regionally refined E3SM), advanced software and computational architectures, and improved model physics based on the data from ARM measurements and high-fidelity models. However, the challenges for predictability of low-probability high-impact extreme events will unlikely be alleviated with conventional modeling and data-driven approaches, as ESMs are calibrated largely for capturing the high-frequency mean climate states. Recent AI and ML applications have shown great potential in quantifying well-defined climate extremes (e.g., supervised learning of tropical cyclones/atmospheric rivers by ClimateNet1) but few efforts are dedicated to compound events, extreme drivers and uncertainty estimation. We envision the opportunity to develop and apply ML and interpretable AI methods extended on the existing efforts, specifically, for: (1) identification of compound extremes, (2) diagnosing drivers of extremes, (3) bias correction in extreme predictions and (4) probabilistic modeling of extremes.
54 ENVIRONMENTAL SCIENCES↗