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NASA NTRS2014

pFUnit 3.0 Tutorial Advanced

This tutorial will introduce Fortran developers to unit-testing and test-driven development (TDD) using pFUnit. As with other unit-testing frameworks, pFUnit, simplifies the process of writing, collecting, and executing tests while providing clear diagnostic messages for failing tests. pFUnit specifically targets the development of scientific-technical software written in Fortran and includes customized features such as: assertions for multi-dimensional arrays, distributed (MPI) and thread-based (OpenMP) parallellism, and flexible parameterized tests.These sessions will include numerous examples and hands-on exercises that gradually build in complexity. Attendees are expected to have working knowledge of F90, but familiarity with object-oriented syntax in F2003 and MPI will be of benefit for the more advanced examples. By the end of the tutorial the audience should feel comfortable in applying pFUnit within their own development environment.

Test Driven using pFUnit↗

NASA NTRSDate not supplied

Implicit Thermochemical Nonequilibrium Flow Simulations on Unstructured Grids using GPUs

Thermochemical nonequilibrium flow simulation capabilities have been previously implemented, verified, and validated for central processing unit (CPU) systems in NASA’s unstructured-grid computational fluid dynamics solver FUN3D. Many exascale-class high-performance computing systems will rely on graphics processing unit (GPU) architectures for high throughput and energy efficiency; thus, CPU-based scientific computing software unable to effectively utilize these systems must be updated. In this work, we present a CUDA C++ implementation of FUN3D’s thermochemical nonequilibrium flow simulation capabilities targeting NVIDIA Tesla GPUs. An overview of the porting and optimization strategy is described and performance comparisons with other recent architectures are presented. Scaling to thousands of GPUs is demonstrated, yielding computational performance equivalent to that of several million CPU cores. The implementation enables efficient, high-fidelity, scale-resolving simulations of thermochemical nonequilibrium flows for many applications including atmospheric entry, hypersonics, and combustion.

GPU↗

NASA NTRS1993

Scientific Visualization Using the Flow Analysis Software Toolkit (FAST)

Over the past few years the Flow Analysis Software Toolkit (FAST) has matured into a useful tool for visualizing and analyzing scientific data on high-performance graphics workstations. Originally designed for visualizing the results of fluid dynamics research, FAST has demonstrated its flexibility by being used in several other areas of scientific research. These research areas include earth and space sciences, acid rain and ozone modelling, and automotive design, just to name a few. This paper describes the current status of FAST, including the basic concepts, architecture, existing functionality and features, and some of the known applications for which FAST is being used. A few of the applications, by both NASA and non-NASA agencies, are outlined in more detail. Described in the Outlines are the goals of each visualization project, the techniques or 'tricks' used lo produce the desired results, and custom modifications to FAST, if any, done to further enhance the analysis. Some of the future directions for FAST are also described.

Bancroft, Gordon V.↗

NASA NTRS1994

A toolbox and a record for scientific model development

Scientific computation can benefit from software tools that facilitate construction of computational models, control the application of models, and aid in revising models to handle new situations. Existing environments for scientific programming provide only limited means of handling these tasks. This paper describes a two pronged approach for handling these tasks: (1) designing a 'Model Development Toolbox' that includes a basic set of model constructing operations; and (2) designing a 'Model Development Record' that is automatically generated during model construction. The record is subsequently exploited by tools that control the application of scientific models and revise models to handle new situations. Our two pronged approach is motivated by our belief that the model development toolbox and record should be highly interdependent. In particular, a suitable model development record can be constructed only when models are developed using a well defined set of operations. We expect this research to facilitate rapid development of new scientific computational models, to help ensure appropriate use of such models and to facilitate sharing of such models among working computational scientists. We are testing this approach by extending SIGMA, and existing knowledge-based scientific software design tool.

Ellman, Thomas↗

NASA NTRS2014

Test Driven Development of Scientific Models

Test-Driven Development (TDD), a software development process that promises many advantages for developer productivity and software reliability, has become widely accepted among professional software engineers. As the name suggests, TDD practitioners alternate between writing short automated tests and producing code that passes those tests. Although this overly simplified description will undoubtedly sound prohibitively burdensome to many uninitiated developers, the advent of powerful unit-testing frameworks greatly reduces the effort required to produce and routinely execute suites of tests. By testimony, many developers find TDD to be addicting after only a few days of exposure, and find it unthinkable to return to previous practices.After a brief overview of the TDD process and my experience in applying the methodology for development activities at Goddard, I will delve more deeply into some of the challenges that are posed by numerical and scientific software as well as tools and implementation approaches that should address those challenges.

Overview of TDD Process↗

DOE OSTI2024

Visualization at exascale: Making it all work with VTK-m

The VTK-m software library enables scientific visualization on exascale-class supercomputers. Exascale machines are particularly challenging for software development in part because they use GPU accelerators to provide the vast majority of their computational throughput. Algorithmic designs for GPUs and GPU-centric computing often deviate from those that worked well on previous generations of high-performance computers that relied on traditional CPUs. Fortunately, VTK-m provides scientific visualization algorithms for GPUs and other accelerators. VTK-m also provides a framework that simplifies the implementation of new algorithms and adds a porting layer to work across multiple processor types. This paper describes the main challenges encountered when making scientific visualization available at exascale. Here, we document the surprises and obstacles faced when moving from pre-exascale platforms to the final exascale designs and the performance on those systems including scaling studies on Frontier, an exascale machine with over 37,000 AMD GPUs. We also report on the integration of VTK-m with other exascale software technologies. Finally, we show how VTK-m helps scientific discovery for applications such as fusion and particle acceleration that leverage an exascale supercomputer.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1990

Proposal for constructing an advanced software tool for planetary atmospheric modeling

Scientific model building can be a time intensive and painstaking process, often involving the development of large and complex computer programs. Despite the effort involved, scientific models cannot easily be distributed and shared with other scientists. In general, implemented scientific models are complex, idiosyncratic, and difficult for anyone but the original scientist/programmer to understand. We believe that advanced software techniques can facilitate both the model building and model sharing process. We propose to construct a scientific modeling software tool that serves as an aid to the scientist in developing and using models. The proposed tool will include an interactive intelligent graphical interface and a high level, domain specific, modeling language. As a testbed for this research, we propose development of a software prototype in the domain of planetary atmospheric modeling.

Keller, Richard M.↗

NASA NTRS2012

Science Operations with the James Webb Space Telescope

The James Webb Space Telescope (JWST) will be a powerful space observatory whose four science instruments will deliver rich imaging and multiplexed spectroscopic datasets to the astronomical and planetary science communities. The ground segment for JWST, now being designed and built, will carry out JWST's science operations. The ground segment includes: (1) software that the scientific community will use to propose and specify new observations; (2) software that will schedule both science and calibration observations in a way that optimizes observing efficiency while managing the accumulation of momentum; (3) the infrastructure to regularly measure and maintain the telescope's wavefront; (4) orbit determination, ranging, and tracking; (5) communication via the Deep Space Network to command the observatory and retrieve scientific data; (6) onboard scripts that execute each observing program in an event-driven fashion, with occasional interruptions for targets of opportunity or time-critical observations; and (7) a system that processes and calibrates the data into science ready products, automatically recalibrates when calibrations improve, and archives the data for timely access by the principal investigator and later worldwide access by the scientific community. This ground system builds on experience from operating the Hubble Space Telescope, while solving challenges that are unique to the James Webb Space Telescope. In this paper, we describe the elements of the JWST ground system, how it will work operationally from the perspective of the observatory itself, and how a typical user will interact with the system to turn his/her idea into scientific discovery.

Rigby, Jane↗

NASA NTRS1990

Constructing an advanced software tool for planetary atmospheric modeling

Scientific model building can be an intensive and painstaking process, often involving the development of large and complex computer programs. Despite the effort involved, scientific models cannot be easily distributed and shared with other scientists. In general, implemented scientific models are complex, idiosyncratic, and difficult for anyone but the original scientist/programmer to understand. We believe that advanced software techniques can facilitate both the model building and model sharing process. In this paper, we describe a prototype for a scientific modeling software tool that serves as an aid to the scientist in developing and using models. This tool includes an interactive intelligent graphical interface, a high level domain specific modeling language, a library of physics equations and experimental datasets, and a suite of data display facilities. Our prototype has been developed in the domain of planetary atmospheric modeling, and is being used to construct models of Titan's atmosphere.

Keller, Richard M.↗

NASA NTRS2004

Prioritizing Scientific Data for Transmission

A software system has been developed for prioritizing newly acquired geological data onboard a planetary rover. The system has been designed to enable efficient use of limited communication resources by transmitting the data likely to have the most scientific value. This software operates onboard a rover by analyzing collected data, identifying potential scientific targets, and then using that information to prioritize data for transmission to Earth. Currently, the system is focused on the analysis of acquired images, although the general techniques are applicable to a wide range of data modalities. Image prioritization is performed using two main steps. In the first step, the software detects features of interest from each image. In its current application, the system is focused on visual properties of rocks. Thus, rocks are located in each image and rock properties, such as shape, texture, and albedo, are extracted from the identified rocks. In the second step, the features extracted from a group of images are used to prioritize the images using three different methods: (1) identification of key target signature (finding specific rock features the scientist has identified as important), (2) novelty detection (finding rocks we haven t seen before), and (3) representative rock sampling (finding the most average sample of each rock type). These methods use techniques such as K-means unsupervised clustering and a discrimination-based kernel classifier to rank images based on their interest level.

Castano, Rebecca↗

NASA NTRS2007

Tracking-Data-Conversion Tool

Object Oriented Data Technology (OODT) is a software framework for creating a Web-based system for exchange of scientific data that are stored in diverse formats on computers at different sites under the management of scientific peers. OODT software consists of a set of cooperating, distributed peer components that provide distributed peer-topeer (P2P) services that enable one peer to search and retrieve data managed by another peer. In effect, computers running OODT software at different locations become parts of an integrated data-management system.

Flora-Adams, Dana↗

NASA NTRS2007

Software Framework for Peer Data-Management Services

Object Oriented Data Technology (OODT) is a software framework for creating a Web-based system for exchange of scientific data that are stored in diverse formats on computers at different sites under the management of scientific peers. OODT software consists of a set of cooperating, distributed peer components that provide distributed peer-to-peer (P2P) services that enable one peer to search and retrieve data managed by another peer. In effect, computers running OODT software at different locations become parts of an integrated data-management system.

Hughes, John↗

NASA NTRS2016

Extreme Mapping: Looking for Water on the Moon

There are many challenges when exploring extreme environments. Gathering accurate data to build maps about places that you cannot go is incredibly complex. NASA supports scientists by remotely operating robotic rovers to explore uncharted territories. One potential upcoming mission is to look for water near a lunar pole (the Resource Prospector mission). Learn about the technical hurdles and research steps that NASA takes before the mission. NASA practices on Earth with Mission Analogs which simulate the proposed mission. This includes going to lunar-type landscapes, building field networks, testing out rovers, instruments and operational procedures. NASA sets up remote science back rooms just as there are for actual missions. NASA develops custom Ground Data Systems software to support scientific mission planning and monitoring over variable time delays, and separate commanding software and infrastructure to operate the rovers.

MOON↗

DOE OSTI2024

Software stewardship and advancement of a high-performance computing scientific application: QMCPACK

Here, we provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum Monte Carlo open-source code targeting high-performance computing (HPC) systems. Aspects included are: (i) strategic expansion of continuous integration (CI) targeting CPUs, using GitHub Actions own runners, and NVIDIA and AMD GPUs used in pre-exascale systems, (ii) incremental reduction of memory leaks using sanitizers, (iii) incorporation of Docker containers for CI and reproducibility, and (iv) refactoring efforts to improve maintainability, testing coverage, and memory lifetime management. We quantify the value of these improvements by providing metrics to illustrate the shift towards a predictive, rather than reactive, maintenance approach. Our goal, in documenting the impact of these efforts on QMCPACK, is to contribute to the body of knowledge on the importance of research software engineering (RSE) for the stewardship and advancement of community HPC codes to enable scientific discovery at scale.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

S4PST: Stewardship and Advancement for Programming Systems and Tools 2024-2025 Project Report

We present the "Stewardship and Advancement of Programming Systems and Tools" (S4PST) project report for the calendar years 2024 and 2025. S4PST is dedicated to the stewardship and advancement of Programming Systems and Tools (PST) mainly targeting high-performance computing (HPC) for the scientific community. The project is part of the funded software stewardship organizations (SSOs) selected by ASCR as part of the NGSST program, and a member of CASS: the Consortiumfor the Advancement of Scientific Software.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1992

Development of a tool-set for simultaneous, multi-site observations of astronomical objects

A network of ground and space based telescopes can provide continuous observation of astronomical objects. In a 'Target of Opportunity' scenario triggered by the system, any telescope on the network may request supporting observations. We propose to develop a set of data collection and display tools to support these observations. We plan to demonstrate the usefulness of this tool set for simultaneous multi-site observations of astronomical targets. Possible candidates for the proposed demonstration include the Extreme Ultraviolet Explorer, International Ultraviolet Explorer, ALEXIS, and sounding rocket experiments. Ground based observations operated by the University of California, Berkeley; the Jet Propulsion Laboratory; and Fairborn Observatory, Mesa, Arizona will be used to demonstrate the proposed concept. Although the demonstration will involve astronomical investigations, these tools will be applicable to a large number of scientific disciplines. The software tools and systems developed as a result of our work will be made available to the scientific community.

Chakrabarti, Supriya↗

NASA NTRS1993

Development of a tool-set for simultaneous, multi-site observations of astronomical objects

A network of ground and space based telescopes can provide continuous observation of astronomical objects. In a 'Target of Opportunity' scenario triggered by the system, any telescope on the network may request supporting observations. We propose to develop a set of data collection and display tools to support these observations. We plan to demonstrate the usefulness of this toolset for simultaneous multi-site observations of astronomical targets. Possible candidates for the proposed demonstration include the Extreme Ultraviolet Explorer, International Ultraviolet Explorer, ALEXIS, and sounding rocket experiments. Ground based observations, operated by the University of California, Berkeley; the Jet Propulsion Laboratory; and Fairborn Observatory, Mesa, Arizona will be used to demonstrate the proposed concept. Although the demonstration will involve astronomical investigations, these tools will be applicable to a large number of scientific disciplines. the software tools and systems developed as a result of our work will be made available to the scientific community.

Chakrabarti, Supriya↗

DOE OSTI2025

Deploying and Tracking Software with NCCS Software Provisioning

The National Center for Computational Sciences (NCCS) at Oak Ridge National Laboratory has a long history of deploying ground-breaking leadership-class supercomputers for the U.S. Department of Energy. The latest in this line of supercomputers is Frontier, the first supercomputer to break the exascale barrier (1018 floating-point operations per second) on the TOP500 list. Frontier serves a wide array of scientific domains, from traditional simulation-based workloads to newer AI and Machine Learning workloads. To best serve the NCCS user community, NCCS uses Spack to deploy a comprehensive software stack of scientific software packages, providing straightforward access to these packages through Lmod Environment Modules. Maintaining a large software stack while also including multiple new compiler releases each year is a very time-consuming task. Additionally, it is not straightforward to provide a software stack alongside existing vendor-provided software such as the HPE/Cray Programming Environment (CPE), and existing CPE, Spack, and Lmod integration does not allow for multiple versions of GPU libraries such as AMD’s ROCm to be used. To address these challenges and shortcomings, NCCS has developed the NCCS Software Provisioning tool (NSP)1, a tool for deploying and monitoring software stacks on HPC systems. NSP allows NCCS to quickly and effectively provision software stacks from the ground up using template-driven recipes and configuration files. NSP is successfully deployed on Frontier and several other NCCS clusters, enabling the NCCS software team to quickly deploy software stacks for newly-released compilers, expand current software offerings, better support GPU-based software, and monitor Lmod module usage to identify unused software packages that can be removed from the software stack. In this work, we discuss the shortcomings of the previous CPE, Spack, and Lmod usage at NCCS, provide further details on the implementation and structure of NSP, then discuss the benefits that NSP provides.

Rentschler, Asa [ORNL] (ORCID:0009000597694743)↗