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NASA NTRSDate not supplied

CEA2022: A Modernization of NASA Glenn’s Software CEA (Chemical Equilibrium with Applications)

The software program “Chemical Equilibrium with Applications” (CEA) is used to solve chemical equilibrium, and compute thermodynamic and transport properties of the resulting mixture, and also has special solvers dedicated to rocket, shock, and detonation problems. We have recently completed a full re-write of CEA with modernization and improvements, called “CEA2022”. In this paper, we will give an overview of CEA2022’s features, and discuss some of the fundamental equations used by CEA2022, as well as the fundamental assumptions, in order to provide users with a complete understanding of the software’s methodology. Several enhancements have been made to the software, including modern software development practices, interface improvements, and additional features. The feature enhancements include: running cases in parallel with thread safe solves, thermodynamic and transport database updates, and allowing for negative and inert reactants. In terms of interface improvements, we have made CEA a reusable library by adding APIs for multiple languages, including Python, Matlab, Excel, Fortran, and C. The subroutine interface allows for integration with other applications, including flow-solver integration (i.e. with CFD). We also compare results between CEA2022 and the previous version (CEA2) as a validation of the new software.

chemical equilibrium↗

NASA NTRS2008

Creating User-Friendly Tools for Data Analysis and Visualization in K-12 Classrooms: A Fortran Dinosaur Meets Generation Y

During the summer of 2007, as part of the second year of a NASA-funded project in partnership with Christopher Newport University called SPHERE (Students as Professionals Helping Educators Research the Earth), a group of undergraduate students spent 8 weeks in a research internship at or near NASA Langley Research Center. Three students from this group formed the Clouds group along with a NASA mentor (Chambers), and the brief addition of a local high school student fulfilling a mentorship requirement. The Clouds group was given the task of exploring and analyzing ground-based cloud observations obtained by K-12 students as part of the Students' Cloud Observations On-Line (S'COOL) Project, and the corresponding satellite data. This project began in 1997. The primary analysis tools developed for it were in FORTRAN, a computer language none of the students were familiar with. While they persevered through computer challenges and picky syntax, it eventually became obvious that this was not the most fruitful approach for a project aimed at motivating K-12 students to do their own data analysis. Thus, about halfway through the summer the group shifted its focus to more modern data analysis and visualization tools, namely spreadsheets and Google(tm) Earth. The result of their efforts, so far, is two different Excel spreadsheets and a Google(tm) Earth file. The spreadsheets are set up to allow participating classrooms to paste in a particular dataset of interest, using the standard S'COOL format, and easily perform a variety of analyses and comparisons of the ground cloud observation reports and their correspondence with the satellite data. This includes summarizing cloud occurrence and cloud cover statistics, and comparing cloud cover measurements from the two points of view. A visual classification tool is also provided to compare the cloud levels reported from the two viewpoints. This provides a statistical counterpart to the existing S'COOL data visualization tool, which is used for individual ground-to-satellite correspondences. The Google(tm) Earth file contains a set of placemarks and ground overlays to show participating students the area around their school that the satellite is measuring. This approach will be automated and made interactive by the S'COOL database expert and will also be used to help refine the latitude/longitude location of the participating schools. Once complete, these new data analysis tools will be posted on the S'COOL website for use by the project participants in schools around the US and the world.

Chambers, L. H.↗

DOE OSTI2025

Acceleration of the particle-in-cell code Osiris with graphics processing units

Fully relativistic particle-in-cell (PIC) simulations are crucial for advancing our knowledge of plasma physics. Modern supercomputers based on graphics processing units (GPUs) offer the potential to perform PIC simulations of unprecedented scale, but require robust and feature-rich codes that can fully leverage their computational resources. In this work, this demand is addressed by adding GPU acceleration to the PIC code Osiris. An overview of the algorithm, which features a CUDA extension to the underlying Fortran architecture, is given. Detailed performance benchmarks for thermal plasmas are presented, which demonstrate excellent weak scaling on NERSC's Perlmutter supercomputer and high levels of absolute performance. The robustness of the code to model a variety of physical systems is demonstrated via simulations of Weibel filamentation and laser-wakefield acceleration run with dynamic load balancing. Finally, measurements and analysis of energy consumption are provided that indicate that the GPU algorithm is up to ~14 times faster and ~7 times more energy efficient than the optimized CPU algorithm on a node-to-node basis. The described development addresses the PIC simulation community's computational demands both by contributing a robust and performant GPU-accelerated PIC code and by providing insight into efficient use of GPU hardware.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

S4PST: Sustainability for Programming Systems and Tools: May Workshop Report

The US Department of Energy (DOE) Exascale Computing Project (ECP) has fostered and strengthened the use of modern software engineering practices for developing applications and libraries, and this effort has resulted in the coordinated and interoperable E4S1 and xSDK2 ecosystems. Although this approach is cost-effective, it relies on robust programming systems and tools (PST) as the underlying foundation for our HPC software. At present, our primary PST stack consists of traditional high-performance computing (HPC) languages, namely Fortran, C, C++, and the popular Python language for data analysis and AI workflows. These languages support various programming frameworks and run-time abstractions that enable parallelism and concurrency across multiple node architectures and thousands of nodes through a variety of interconnect systems. However, to accommodate users’ diverse needs, certain aspects of the HPC ecosystem are delegated to vendor-specific or third-party implementations that extend beyond a particular scientific domain. This broader scope results in a multitude of specifications and variations, which leads to a complex orchestration of many-ecosystems. Unfortunately, this complexity in the ecosystem imposes additional overhead costs on consumers during the latter stages of the development cycle. In addition to the software ecosystem challenge, the upcoming conclusion of the ECP by December 2023 has raised significant concerns within the HPC programming systems community, from both the economic and social perspectives. The ECP has implemented a management structure for software development and funding decisions across all ECP participants by following a conventional hierarchical and centralized approach. However, this structure has prompted certain considerations within the community, particularly in anticipation of the Software Sustainability initiative by the DOE’s Advanced Scientific Computing Research Program (ASCR). For the success of this new initiative, it is of utmost importance to secure consistent funding and foster close engagement with researchers and core developers of existing programming-system products. This collaboration is vital to maintaining the critical capabilities of the current software during the transition phase while proactively adapting to future technology and workforce trends. The community recognizes the significance of adapting to emerging trends and is aware of the inherent fragility of the HPC software ecosystem, particularly in relation to programming systems that cater to all users. The ability to adapt and evolve is essential to staying relevant and effectively addressing these technical, economic, and social challenges. The S4PST team, which represents one of the six ASCR Software Sustainability seedling projects, is dedicated to tackling these challenges through community-based approaches that go beyond the scope of the DOE. This involves collaboration between national laboratories with academia, non-DOE institutions, hardware and system vendors, and international partners. By fostering these partnerships, we aim to create a robust and sustainable HPC software ecosystem that can effectively meet the needs of the community. This new community effort, driven by the eight DOE labs, will take on the responsibility of guiding funding decisions for programming-systems development and maintenance with transparency and consistency across all decisions. Additionally, the team will offer common technical services to the programming systems community, irrespective of their funding situations, and facilitate community-wide incubation to proactively nurture the software ecosystem. By actively engaging with stakeholders and employing a collaborative approach, we can collectively shape the future of programming systems and ensure a robust and thriving HPC software landscape. On May 11–12, 2023, the S4PST team conducted its inaugural kick-off workshop at the Innovative Computing Laboratory (ICL) in the University of Tennessee, Knoxville, hosted by Hartwig Anzt. The workshop encompassed various sessions dedicated to presentations and discussions, with the aim of comprehending the team members’ perspectives on the vision of software sustainability. Additionally, the workshop aimed to identify the technical, economic, and social requirements for sustaining the programming-systems community in the field of HPC. This report provides a summary of the S4PST effort by highlighting five major thrust areas discussed during the workshop: (i) community, (ii) technical support, (iii) training and diversity, (iv) verification, validation and correctness, and (v) emerging technologies. It also encompasses an overview of the presentations and discussions held throughout the event, our views and potential synergies with other seedling efforts, along with the outcomes and key takeaways from our initial discussions.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Performance Results on CPU/GPU Exascale Architectures for OMEGA: The Ocean Model for E3SM Global Applications

The US Department of Energy (DOE) conducts climate simulations on some of the world’s largest supercomputers. These exascale machines use heterogeneous architectures with both CPUs and GPUs, and scientific codes must adapt to make full use of this computing power. Los Alamos National Lab is developing Omega: The Ocean Model for E3SM Global Applications, which is specifically designed for modern exascale computers. It uses external libraries that have been optimized for a variety of architectures to run on different supercomputers. Omega is an unstructured-mesh ocean model based on TRiSK numerical methods. It will be the new ocean component of the DOE’s Energy Exascale Earth System Model (E3SM). The algorithms in Omega follow those of the current ocean component, MPAS-Ocean, but it will be written in C++ rather than Fortran to take advantage of the Kokkos performance portability library. Omega spatial operators are written as Kokkos kernels to run efficiently on both CPUs and GPUs. Work on Omega began in 2023 with a new C++ framework for unstructured mesh partitioning, halo exchanges, parallel IO, and Kokkos interfaces. The current version, Omega-0, is being developed to solve the shallow water equations and at present includes all of the tendency terms but not time stepping. Here we share the results of Omega-0 verification and performance testing. Verification includes unit tests implemented with CTest as well as convergence tests in Polaris, an in-house python package with a large suite of test problems. Performance tests compare simulations conducted on CPUs versus GPUs and across different architectures: tests are run on Frontier, which has AMD “Optimized 3rd Gen EPYC” CPUs and AMD MI250X GPUs, as well as Perlmutter, which is composed of AMD EPYC 7763 CPUs and NVIDIA A100 GPUs.

58 GEOSCIENCES↗

DOE OSTI2025

High-performance data format for scientific data storage and analysis

Here, in this article, we present the High-Performance Output (HiPO) data format developed at Jefferson Laboratory for storing and analyzing data from Nuclear Physics experiments. The format was designed to efficiently store large amounts of experimental data, utilizing modern fast compression algorithms. The purpose of this development was to provide organized data in the output, facilitating access to relevant information within the large data files. The HiPO data format has features that are suited for storing raw detector data, reconstruction data, and the final physics analysis data efficiently, eliminating the need to do data conversions through the lifecycle of experimental data. The HiPO data format is implemented in C++ and JAVA, and provides bindings to FORTRAN, Python, and Julia, providing users with the choice of data analysis frameworks to use. In this paper, we will present the general design and functionalities of the HiPO library and compare the performance of the library with more established data formats used in data analysis in High Energy and Nuclear Physics (such as ROOT and Parquete). In columnar data analysis, HiPO surpasses established data formats in performance and can be effectively applied to data analysis in other scientific fields.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

From PeleC to PeleACC, to PeleC++

PeleC is an Exascale Computing Project application for simulating compressible combustion in complex geometries. It has been built on top of the popular AMReX library. In the beginning of the Exascale Computing Project, PeleC was focused on KNL. It uses a mixture of C++, C, and kernels written in Fortran to obtain performance by focusing on vectorization. Recently we have taken two approaches in deciding PeleC's future for obtaining performance on exascale GPU machines. In the first programming model, we decorated the Fortran kernels with OpenACC directives. This expedited our ability to run at large scales on Summit's GPUs, where we achieved a significant speedup over the CPUs on Summit. The second programming model involved rewriting the Fortran kernels in C++ and using AMReX's Kokkos-like lambda abstractions for running on the GPU. This resulted in similar speedups on Summit's GPUs over merely utilizing the CPUs. Both approaches involved AMReX's management of memory transfers between the device and host. In this work, we compare and contrast the benefits and pitfalls to both programming approaches regarding performance, performance portability, and productivity. We also discuss advantages we have found in taking the time to modernize our code and why have chosen a specific pathway to prepare our code for the future DOE exascale machines.

exascale computing↗

DOE OSTI2021

FIERRO V.X

FIERRO is a modern C++ code intended to simulate quasi-static solid mechanics problems and transient, compressible material dynamic problems with Lagrangian methods, which have meshes with constant mass elements that move with the material. FIERRO is designed to aid a) material model research that has historically been done using commercial implicit and explicit finite element codes, b) numerical methods research, and c) computer science research. FIERRO supports user developed material models that adhere to several industry standard formats by using a C++ to Fortran interface to couple the model to the numerical solvers. FIERRO is built on the ELEMENTS library that supports a diverse suite of element types, including high-order elements, and quadrature rules. The mesh class within the ELEMENTS library is designed for efficient calculations on unstructured meshes and to minimize memory usage. FIERRO is designed to readily accommodate a range of numerical methods including continuous finite element, finite volume, and discontinuous Galerkin methods. FIERRO is designed to support explicit and implicit time integration methods. FIERRO only supports a single material in an element. No physical data exists within the code.

Morgan, Nathaniel↗

NASA NTRS1985

Flowcharting with D-charts

A D-Chart is a style of flowchart using control symbols highly appropriate to modern structured programming languages. The intent of a D-Chart is to provide a clear and concise one-for-one mapping of control symbols to high-level language constructs for purposes of design and documentation. The notation lends itself to both high-level and code-level algorithmic description. The various issues that may arise when representing, in D-Chart style, algorithms expressed in the more popular high-level languages are addressed. In particular, the peculiarities of mapping control constructs for Ada, PASCAL, FORTRAN 77, C, PL/I, Jovial J73, HAL/S, and Algol are discussed.

Meyer, D.↗

NASA NTRS1985

Flowcharting with D-charts

Meyer, D. D.↗

NASA NTRS1981

Robots in modern industry

A survey is presented of robotic device types and capabilities, and an assessment is made of the relative benefits they confer in present and planned numbers on such industrial countries as Japan, the U.S., and West Germany. Attention is also given to possible social impacts of large-scale implementation, and the need for close consultation between management and labor is stressed. It is reported that, while the hourly cost of robot labor remained at between $4.00 and $4.60 over the period 1960-present, human hourly labor costs (including fringe benefits) have risen from less than $4.00 to nearly $17.00. Among the types of devices described are: (1) remotely controlled manipulator vehicles; (2) undersea robotic craft; (3) servo-controlled robots; and (4) articulated robots. Also covered are robot programming languages derived from such standard languages as ALGOL, FORTRAN, and BASIC.

Heer, E.↗

NASA NTRS2019

High-Performance Computing Optimization for Aladyn – Adaptive Neural Network Molecular Dynamics Mini-Application

This report provides a description and performance evaluation of the optimization techniques for high performance computing (HPC) implementation of the open source Computational Materials mini-application Aladyn (https://github.com/nasa/aladyn). Aladyn is a basic molecular dynamics code written in FORTRAN 2003, which is designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory (DFT) method. While achieving orders of magnitude faster computational performance than DFT, the ANN-based approach was still very computationally demanding compared to the conventional approach of using empirically fitted energy functions. After its initial development, Aladyn was evaluated and optimized by experts at the NASA Advanced Supercomputing (NAS) division to exploit modern supercomputer architectures. The code has been optimized for execution on multicore central processing units (CPUs), including Intel® Skylake microarchitecture, and on graphic accelerators, such as Nvidia® V100 graphic processing units (GPUs), using Open Multi-Processing (OpenMP) and Open Accelerators (OpenACC) programming interfaces. The optimization achieved a speedup of 4.7 times the baseline version on CPU performance and an additional 2.4 times on CPU+GPU performance. Atomistic computer simulations are a fundamental tool in materials research to model material properties form physics-based first principles. Atomic interaction, governed by Quantum Mechanics (QM) require sophisticated and highly computationally demanding mathematical models to calculate [1]. Classical methods use approximate functional forms, empirically fitted through a set of variable parameters to emulate atomic energies as direct functions of atomic coordinates [2]. While empirical potentials are computationally much simpler, allowing simulations of large-scale systems of up to a trillion (1012) atoms [3], they are substantially less accurate compared to quantum calculations and applicable only to very specific atomic configurations or predefined crystallographic phases. A recently suggested approach is to use heuristic machine learning methods [4], such as those based on Adaptive Neural Networks (ANNs) to predict atomic energies, after being trained on a sufficiently large database of QM-calculated structures [5,6]. This approach reduces significantly the computational complexity, allowing for simulations of orders of magnitude larger systems compared to QM-based methods without compromising accuracy. Still, compared to classical methods using empirical energy functions, ANN methods remain two- to three orders of magnitude more computationally demanding. Hence, the computational cost of simulations, together with the need for extensive training of ANNs, still makes the practical implementation of ANN-based methods quite challenging. The purpose of the Aladyn mini-application software [7], available as open source at https://github.com/nasa/aladyn, is to be a testbed for exploring possible optimization strategies to develop highly scalable parallel algorithms for ANN-based atomistic simulations. Aladyn is aimed at utilizing the architecture of the high-end modern highperformance computing (HPC) hardware based on multicore central processing units (CPUs) equipped with graphic processing unit (GPU) accelerators. Specifically, the goal is to optimize the performance on a single HPC compute node, before implementing scaling to multi-node parallelization using message passing interface (MPI). At the same time, the open source code of Aladyn can serve as a training model for students and professors in academia.

Yamakov, Vesselin I.↗

NASA NTRS1984

A real-time, portable, microcomputer-based jet engine simulator

Modern piloted flight simulators require detailed models of many aircraft components, such as the airframe, propulsion system, flight deck controls and instrumentation, as well as motion drive and visual display systems. The amount of computing power necessary to implement these systems can exceed that offered by dedicated mainframe computers. One approach to this problem is through the use of distributed computing, where parts of the simulation are assigned to computing subsystems, such as microcomputers. One such subsystem, such as microcomputers. One such subsystem, a real-time, portable, microcomputer-based jet engine simulator, is described in this paper. The simulator will be used at the NASA Ames Vertical Motion Simulator facility to perform calculations previously done on the facility's mainframe computer. The mainframe will continue to do all other system calculations and will interface to the engine simulator through analog I/0. The engine simulator hardware includes a 16-bit microcomputer and floating-point coprocessor. There is an 8 channel analog input board and an 8 channel analog output board. A model of a small turboshaft engine/control is coded in floating-point FORTRAN. The FORTRAN code and a data monitoring program run under the control of an assembly language real-time executive. The monitoring program allows the user to isplay and/or modify simulator variables on-line through a data terminal. A dual disk drive system is used for mass storage of programs and data. The CP/M-86 operating system provides file management and overall system control. The frame time for the simulator is 30 milliseconds, which includes all analog I/0 operations.

Blech, R. A.↗