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The MACSYMA program for symbolic and algebraic manipulation enables exact, symbolic mathematical computations to be performed on a computer. This program is rather large, and various approaches to the hardware and software problems are examined.
SCRAM computer program determines, according to one-dimensional mathematical model, cycle performance for airframe-integrated subsonic or supersonic combustion Ramjets. Reliable, efficient, and speedy ramjet designer's software tool usable on all standard computers down to those compatible with IBM PC-AT's. Scramjet cycle analysis code simulates, from nose to tail, hydrogen-fueled, airframe-integrated scramjet in real gas flow with equilibrium thermodynamic properties. Enables rapid scramjet performance estimates. Written in FORTRAN 77.
Here, our exploratory work finds that the SambaNova Reconfigurable Dataflow Architecture (RDA) along with the SambaFlow software stack provides for an attractive system and solution to accelerate AI for science workloads. We have observed the efficacy of using the system with a diverse set of science applications and reasoned their suitability for performance gains over traditional hardware. As the Data-Scale system provides for a very large memory capacity, the system can be used to train models that typically do not fit in a GPU. The architecture also provides for deeper integration with upcoming supercomputers at the Argonne Leadership Computing Facility (ALCF), a US Department of Energy Office of Science user facility, to help advance science insights.
Program verification in scientific computing encompasses the application of formal and mathematical techniques to a scientific computing code for its credibility, accuracy, and validity. Code Verification identifies bugs and performance issues in the software development stage. Solution Verification assesses the applicability of the code and the accuracy of the solution to problems of interest. Both activities utilize application cases and quantify the error against prescribed acceptance criteria. However, simply executing more application cases does not guarantee stronger or more comprehensive credibility. Here, we establish a verification framework that involves Code Verification and Solution Verification, both of which work together such that the overarching goal of “converge to the correct answer for the intended application” can be reasonably inferred. The application of such a verification framework is demonstrated using the pin-resolved neutron transport code MPACT, where standard unit tests and regression tests are covered, and where the Method of Exact Solutions and the Method of Manufactured Solutions are successfully used. Additionally, the applicability of Method of Manufactured Solutions is extended to the OECD/NEA C5G7 benchmark problems of practical material and geometric configurations. Solution Verification activities are demonstrated on a practical hierarchy of application models of increasing complexity ranging from 2D pin cell problems to 3D assembly problems. The convergence behavior and rate of convergence with respect to each individual variable are studied and provided. This framework can be adapted broadly to other fields involving scientific computing codes.
Scientific processes rely on software as an important tool for data acquisition, analysis, and discovery. Over the years, sustainable software development practices have made progress in being considered as an integral component of research. However, management of computation-based scientific studies is often left to individual researchers who design their computational experiments based on personal preferences and the nature of the study. Here, we believe that the quality, efficiency, and reproducibility of computation-based scientific research can be improved by explicitly creating an execution environment that allows researchers to provide a clear record of traceability. This is particularly relevant to complex computational studies in high-performance computing (HPC) environments. In this article, we review the documentation required to maintain a comprehensive record of HPC computational experiments for reproducibility. We also provide an overview of tools and practices that we have developed to perform such studies around Flash-X, a multiphysics scientific software.
Measurements were performed to determine the mass and enrichment of 10 uranium oxide (U3O8) card sources. The measurements and analysis were completed as a verification of the card sources in support of Oak Ridge National Laboratory’s nuclear material control and accountability program. Although these cards are not nationally accredited as a nuclear standard, they are used as a working reference for measurements, such as holdup. The uranium card source measurements were taken with a broad energy germanium detector and the Genie 2000 Gamma Acquisition and Analysis software. A complete characterization of each of the 10 uranium card sources was performed using the 4 characteristic full energy peaks of 235U. Using the In Situ Object Counting System software to determine the mathematical efficiency of the measurement, the mass of 235U in each card was determined. The 235U mass in each card ranged from 10.42 to 12.63 g with a systematic error between 0.76 and 0.95 g and a random error of 0.01 g for each card source. The Multi-Group Analysis for Uranium (MGAU) software and the Fixed-Energy, Response Function Analysis with Multiple Efficiency (FRAM) isotopic analysis software were used to determine the isotopic composition of the uranium cards. The measured enrichment was compared to the declared enrichment for each card, with uncertainties ranging from 2.7% to 4.3% for the MGAU analysis and 2.3% to 4.1% for the FRAM analysis. This is a good example of how a well-benchmarked mathematical calibration method can be useful in characterizing uranium sources.
The Lagrangian–Eulerian method is widely used for simulations of fuel sprays in turbulent combustion because of the advantage of treating the spray droplets as discrete points. One challenge of the Lagrangian–Eulerian method is the intense computational requirement when tracking the large number of Lagrangian particles needed for high fidelity. We have developed a performance-portable library, Grit, to track the Lagrangian particles in parallel on central processing unit (CPU) and graphics processing unit (GPU) accelerated high performance computing (HPC) architectures. Grit is a C++ library which employs Message Passing Interface (MPI) for distributed memory parallelism and Kokkos programming model for on-node shared memory parallelism with performance portability across different architectures of GPUs and multi-core/manycore CPUs. The parallel algorithms, key parallel kernels, and their performances on the pre-exascale supercomputer, Summit, are presented. Grit is coupled with a direct numerical simulation (DNS) solver, S3D, for multiphase simulations. A conservative formulation has been developed and implemented in Grit for phase coupling with thermodynamic consistency. The formulation separates the conservation of mass, momentum and energy from the physical models to prevent accidental violation of conservation laws due to inconsistent models. The formulation also enforces consistent definitions of enthalpies of the fuel for both phases and the latent heat of evaporation. Finally, simulations of turbulent particle-laden flow and the evaporation of dilute turbulent spray jet are performed to verify the software implementation, and to demonstrate the scalability of Grit for large-scale multiphase simulations.
Hardware architectures become increasingly complex as the compute capabilities grow to exascale. Here, we present the Analytical Memory Model with Pipelines (AMMP) of the Performance Prediction Toolkit (PPT). PPT-AMMP takes high-level source code and hardware architecture parameters as input and predicts runtime of that code on the target hardware platform, which is defined in the input parameters. PPT-AMMP transforms the code to an (architecture-independent) intermediate representation, then (i) analyzes the basic block structure of the code, (ii) processes architecture-independent virtual memory access patterns that it uses to build memory reuse distance distribution models for each basic block, and (iii) runs detailed basic-block level simulations to determine hardware pipeline usage. PPT-AMMP uses machine learning and regression techniques to build the prediction models based on small instances of the input code, then integrates into a higher-order discrete-event simulation model of PPT running on Simian PDES engine. We validate PPT-AMMP on four standard computational physics benchmarks and present a use case of hardware parameter sensitivity analysis to identify bottleneck hardware resources on different code inputs. We further extend PPT-AMMP to predict the performance of a scientific application code, namely, the radiation transport mini-app SNAP. To this end, we analyze multi-variate regression models that accurately predict the reuse profiles and the basic block counts. We validate predicted SNAP runtimes against actual measured times.
A report compiled by the ASCAC Subcommittee on the 40-year history of ASCR for the U.S. Department of Energy’s Office of Advanced Scientific Computing Research. The Office of Advanced Scientific Computing Research (ASCR) sits within the Office of Science in the Department of Energy (DOE). Per their web pages, “the mission of the ASCR program is to discover, develop, and deploy computational and networking capabilities to analyze, model, simulate, and predict complex phenomena important to the DOE.” This succinct statement encompasses a wide range of responsibilities for computing and networking facilities; for procuring, deploying, and operating high performance computing, networking, and storage resources; for basic research in mathematics and computer science; for developing and sustaining a large body of software; and for partnering with organizations across the Office of Science and beyond. While its mission statement may seem very contemporary, the roots of ASCR are quite deep—long predating the creation of DOE. Applied mathematics and advanced computing were both elements of the Theoretical Division of the Manhattan Project. In the early 1950s, the Manhattan Project scientist and mathematician John von Neumann, then a commissioner for the AEC (Atomic Energy Commission), advocated for the creation of a Mathematics program to support the continued development and applications of digital computing. Los Alamos National Laboratory (LANL) scientist John Pasta created such a program to fund researchers at universities and AEC laboratories. Under several organizational name changes, this program has persisted ever since, and would eventually grow to become ASCR.
Throughout its long history, the Office of Advanced Scientific Computing Research (ASCR) has built the critical technologies to ensure U.S. leadership in energy science and national security. It has made its parent agency, the Department of Energy (DOE) and its Office of Science, the world’s recognized leader in computational science. ASCR’s stated mission is “to discover, develop, and deploy computational and networking capabilities to analyze, model, simulate, and predict complex phenomena important to the DOE.” To accomplish this goal, ASCR oversees a large complex of computing and networking facilities and is responsible for procuring, deploying and operating high-performance computing (HPC), networking and storage resources; conducting basic research in mathematics and computer science; developing and sustaining a large body of software; and collaborating with other Office of Science programs, academia and industry. ASCR’s computational science leadership has a long history, predating even DOE’s inception. Applied mathematics and advanced computing were both elements of the Manhattan Project’s Theoretical Division. In the 1950s, DOE’s predecessor, the Atomic Energy Commission, created a mathematics program to develop and apply digital computing by supporting researchers at universities and AEC laboratories. Several organizational and name changes later, this program would grow and become ASCR.
The ExaLearn miniGAN team (Ellis and Rajamanickam) have released miniGAN, a generative adversarial network(GAN) proxy application, through the ECP proxy application suite. miniGAN is the first machine learning proxy application in the suite (note: the ECP CANDLE project did previously release some benchmarks) and models the performance for training generator and discriminator networks. The GAN's generator and discriminator generate plausible 2D/3D maps and identify fake maps, respectively. miniGAN aims to be a proxy application for related applications in cosmology (CosmoFlow, ExaGAN) and wind energy (ExaWind). miniGAN has been developed so that optimized mathematical kernels (e.g., kernels provided by Kokkos Kernels) can be plugged into to the proxy application to explore potential performance improvements. miniGAN has been released as open source software and is available through the ECP proxy application website (https://proxyapps.exascaleproject.ordecp-proxy-appssuite/) and on GitHub (https://github.com/SandiaMLMiniApps/miniGAN). As part of this release, a generator is provided to generate a data set (series of images) that are inputs to the proxy application.
Simulation model development in certain high-level languages such as Python, MATLAB, or Simulink are unparalleled by their convenience and rapid turnover time. However, legacy simulation engines often depend on more traditional languages such as FORTRAN or C/C++. The NASA Marshall Aerospace Vehicle Representation in C version II (MAVERIC-II) is a modular, legacy-derived computer program used for high-fidelity, 6 degree-of-freedom (6dof) simulation for aerospace vehicle flights and analyses of guidance and control performance with built-in mathematical modeling of environmental effects such as wind, atmosphere, and gravity as well as dispersion capability for Monte Carlo analysis. MAVERIC-II is modular in the sense that each component software element of the simulation engine may be supplanted for a higher or lower fidelity version. The design flow of the development of these models is often performed in high-level languages as mentioned previously, which must then be translated into C or C++ code to be integrated into MAVERIC-II. We propose a unified method of autocoding and interfacing between several languages and MAVERIC-II, which may be generalized further to any type of 6dof simulation engine.
Simulation model development in certain high-level languages such as Python, MATLAB, or Simulink are unparalleled by their convenience and rapid turnover time. However, legacy simulation engines often depend on more traditional languages such as FORTRAN or C/C++. The NASA Marshall Aerospace Vehicle Representation in C version II (MAVERIC-II) is a modular, legacy-derived computer program used for high-fidelity, 6 degree-of-freedom (6DOF) simulation for aerospace vehicle flights and analyses of guidance and control performance with built-in mathematical modeling of environmental effects such as wind, atmosphere, and gravity as well as dispersion capability for Monte Carlo analysis. MAVERIC-II is modular in the sense that each component software element of the simulation engine may be supplanted for a higher or lower fidelity version. The design flow of the development of these models is often performed in high-level languages as mentioned previously, which must then be translated into C or C++ code to be integrated into MAVERIC-II. Using principles of model-based design, we propose a unified method of auto-coding and interfacing between several languages and MAVERIC-II, which may be generalized further to any type of 6DOF simulation engine.
As in situ analysis goes mainstream, ease of development, deployment, and maintenance becomes essential, perhaps more so than raw capabilities. In this paper, we present the design and implementation of Catalyst, an API for in situ analysis using ParaView, which we refactored with these objectives in mind. Furthermore, our implementation combines design ideas from in situ frameworks and HPC tools like Ascent and MPICH.
An integrated analysis capability (IAC) computer software package was developed for the design analysis and performance evaluation of large space systems. The IAC aids the user in coupling the required technical disciplines (initially structures, thermal and controls), providing analysis solution paths which reveal critical interactive effects in order to study loads, stability and mission performance. Existing technical software modules, having a wide existing user community, are combined with the interface software to bridge between the different technologies and mathematical modeling techniques. The package is supported by executive, data management and interactive graphics software, with primary development within the superminicomputer environment.
Application Specific Integrated Circuit (ASIC) design for space applications involves multiple challenges of maximizing performance, minimizing power and ensuring reliable operation in extreme environments. This is a complex multidimensional optimization problem which must be solved early in the development cycle of a system due to the time required for testing and qualification severely limiting opportunities to modify and iterate. Manual design techniques which generally involve simulation at one or a small number of corners with a very limited set of simultaneously variable parameters in order to make the problem tractable are inefficient and not guaranteed to achieve the best possible results within the performance envelope defined by the process and environmental requirements. What is required is a means to automate design parameter variation, allow the designer to specify operational constraints and performance goals, and to analyze the results in a way which facilitates identifying the tradeoffs defining the performance envelope over the full set of process and environmental corner cases. The system developed by the Mixed Signal ASIC Group (MSAG) at the Goddard Space Flight Center is implemented as framework of software modules, templates and function libraries. It integrates CAD tools and a mathematical computing environment, and can be customized for new circuit designs with only a modest amount of effort as most common tasks are already encapsulated. Customization is required for simulation test benches to determine performance metrics and for cost function computation. Templates provide a starting point for both while toolbox functions minimize the code required. Once a test bench has been coded to optimize a particular circuit, it is also used to verify the final design. The combination of test bench and cost function can then serve as a template for similar circuits or be re-used to migrate the design to different processes by re-running it with the new process specific device models. The system has been used in the design of time to digital converters for laser ranging and time-of-flight mass spectrometry to optimize analog, mixed signal and digital circuits such as charge sensitive amplifiers, comparators, delay elements, radiation tolerant dual interlocked (DICE) flip-flops and two of three voter gates.
Software flaw detection using multimodal deep learning models has been demonstrated as a very competitive approach on benchmark problems. In this work, we demonstrate that even better performance can be achieved using neural architecture search (NAS) combined with multimodal learning models. We adapt a NAS framework aimed at investigating image classification to the problem of software flaw detection and demonstrate improved results on the Juliet Test Suite, a popular benchmarking data set for measuring performance of machine learning models in this problem domain.
Application-specific-integrated-circuit (ASIC) design for space applications involves multiple challenges of maximizing performance, minimizing power, and ensuring reliable operation in extreme environments. This is a complex multidimensional optimization problem, which must be solved early in the development cycle of a system due to the time required for testing and qualification severely limiting opportunities to modify and iterate. Manual design techniques, which generally involve simulation at one or a small number of corners with a very limited set of simultaneously variable parameters in order to make the problem tractable, are inefficient and not guaranteed to achieve the best possible results within the performance envelope defined by the process and environmental requirements. What is required is a means to automate design parameter variation, allow the designer to specify operational constraints and performance goals, and to analyze the results in a way that facilitates identifying the tradeoffs defining the performance envelope over the full set of process and environmental corner cases. The system developed by the Mixed Signal ASIC Group (MSAG) at the Goddard Space Flight Center is implemented as a framework of software modules, templates, and function libraries. It integrates CAD tools and a mathematical computing environment, and can be customized for new circuit designs with only a modest amount of effort as most common tasks are already encapsulated. Customization is required for simulation test benches to determine performance metrics and for cost function computation.