Implementation of a Parallel 3D Thermal Convection Software Package
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software parallel computing↗
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Implementation of a Parallel 3D Thermal Convection Software Package
Explore the source record for details and available documents.
software parallel computing↗
Principal Landau determinants
We reformulate the Landau analysis of Feynman integrals with the aim of advancing the state of the art in modern particle-physics computations. We contribute new algorithms for computing Landau singularities, using tools from polyhedral geometry and symbolic/numerical elimination. Inspired by the work of Gelfand, Kapranov, and Zelevinsky (GKZ) on generalized Euler integrals, we define the principal Landau determinant of a Feynman diagram. We illustrate with a number of examples that this algebraic formalism allows to compute many components of the Landau singular locus. We adapt the GKZ framework by carefully specializing Euler integrals to Feynman integrals. For instance, ultraviolet and infrared singularities are detected as irreducible components of an incidence variety, which project dominantly to the kinematic space. We compute principal Landau determinants for the infinite families of one-loop and banana diagrams with different mass configurations, and for a range of cutting-edge Standard Model processes. Furthermore, our algorithms build on the Julia package this http URL and are implemented in the new open-source package this http URL available at this https URL.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Considerations for Multiprocessor Topologies
Choosing a multiprocessor interconnection topology may depend on high-level considerations, such as the intended application domain and the expected number of processors. It certainly depends on low-level implementation details, such as packaging and communications protocols. The authors first use rough measures of cost and performance to characterize several topologies. They then examine how implementation details can affect the realizable performance of a topology.
INTERPROCESSOR COMMUNICATION↗
Coupled-Circulation-Chemistry Studies with the Finite-Volume CCM: Trace Gas Transport in the Tropopause Region
A joint project between the Data Assimilation Office at NASA GSFC and NCAR involves linking the physical packages from the Community Climate Model (CCM) with the flux-form semi-Lagrangian dynamical core developed by Lin and Rood in the DAO. A further development of this model includes the implementation of a chemical package developed by Douglass and colleagues in the Atmospheric Chemistry and Dynamics Branch at NASA GSFC. Results from this coupled dynamics-radiation-chemistry model will be presented, focussing on trace gas transport in the tropopause region.
Pawson, Steven↗
Implementation of Altimetry Data in the GIPSY POD Software Package
Altimetry data has been used extensively to acquire data about characteristics of the Earth, the Moon, and Mars. More recently, the idea of using altimetry for orbit determination has also been explored. This report discusses modifications to JPL's GIPSY/OASIS II software to include altimetry data as an observation type for precise orbit determination. The mathematical foundation of using altimetry for the purpose of orbit determination is presented, along with results.
Stauch, Jason R.↗
User Manual for Physical Scalars and Plotting Tools in Scala
An open-source scalar package and associated software tools have been developed in the Scala programming language, including plotting tools based on the free GRACE plotting package. The scalar package represents physical scalars and can help to prevent errors involving physical units in engineering and scientific computation. The scalar package includes a complete implementation of the standard SI metric system of units and many common non-metric units. The design also allows users to easily de ne a specialized or reduced set of physical units for any particular application or domain. The scalar package can be used in two different modes: one mode provides unit compatibility checking but is slower, and the other mode bypasses the compatibility checks but is much faster and still prevents the most common type of unit error. Switching between the two modes requires no changes in the user's code, making it convenient and usable with no significant performance penalty for even the most computationally intensive applications.
Paielli, Russell A.↗
Automated Detection of Spurious Signals in VLBI Phase Calibration Data
In this memorandum, a set of processing strategies for automatic masking of phase calibration tones is outlined as implemented in the software package PIMA in the task Generate Phase Calibration Mask, or GEPM. The task relies on a robust procedure of cleaning phase calibration data before employing several mathematical strategies designed to selectively identify spurious signals from phase calibration tones. These strategies were derived as more rigorous implementations of heuristics traditionally used by analysts in manually identifying problematic phase calibration data. The task is intended to automate the process of generating a phase calibration mask and in so doing increase the speed and regularity of VLBI analysis. At the outset of the project, a series of goals were identified to evaluate the success of this mask generation. This included the development of an algorithm to identify and mask short-term (defined as less than 10 seconds in length) spurious signals affecting phase calibration data, the development of an algorithm to identify and mask phase calibration tones affected by constant radio-frequency interference, the implementation of a detection scheme for identifying large jumps in phase calibration phase caused by clock breaks, and finally a method of reporting phase calibration health metrics to the user. Processing of over 10 experiments has demonstrated that the final form of the task GEPM as detailed in this technical memorandum satisfies each of these conditions and satisfactorily performs the task of automatic phase calibration data masking, although the wide variety in quality and characteristics of phase calibration data makes a single solution to the problem quite difficult. A series of user inputs have therefore been defined to assist analysts in tailoring automatic masking to specific stations and phase calibration generators. The vast majority of applicable code was written in FORTRAN to increase execution speed and ease of interfacing with the existing code base in PIMA, but a wrapper function in Python was also written to allow for a simpler method of interacting with GEPM and inputting relevant parameters. In addition to this report, thorough documentation was added to the already existing repositories associated with PIMA as a whole.
Geodesy↗
Integrating ORNL’s HPC and Neutron Facilities with a Performance-Portable CPU/GPU Ecosystem
We explore the development of a performance-portable CPU/GPU ecosystem to integrate two of the US Department of Energy’s (DOE’s) largest scientific instruments, the Oak Ridge Leadership Computing facility and the Spallation Neutron Source (SNS), both of which are housed at Oak Ridge National Laboratory. We select a relevant data reduction workflow use-case to obtain the differential scattering cross-section from data collected by SNS’s CORELLI and TOPAZ instruments. We compare the current CPU-only production implementation using the Garnet Python multiprocess package based on the Mantid C++ framework against our proposed CPU/GPU implementation that uses the LLVM-based, just-in-time Julia scientific language and the JACC.jl performance-portable package. Two proxy apps were developed: (i) an app for extracting relevant Mantid kernels (MDNorm) in C++ and (ii) the Julia MiniVATES.jl miniapp. We present performance results for NVIDIA A100 and AMD MI100 GPUs and AMD EPYC 7513 and 7662 CPUs. The results provide insights for future generations of data reduction software that can embrace performance portability for an integrated research infrastructure across DOE’s experimental and computational facilities.
Hahn, Steven↗
Graph-Based Modeling and Decomposition of Hierarchical Optimization Problems
We present a graph-theoretic modeling approach for hierarchical optimization that leverages the OptiGraph abstraction implemented in the Julia package Plasmo.jl. We show that the abstraction is flexible and can effectively capture complex hierarchical connectivity that arises from decision-making over multiple spatial and temporal scales (e.g., integration of planning, scheduling, and operations in manufacturing and infrastructures). We also show that the graph abstraction facilitates the conceptualization and implementation of decomposition and approximation schemes. Specifically, we propose a graph-based Benders decomposition (gBD) framework that enables the exploitation of hierarchical (nested) structures and that uses graph aggregation/partitioning procedures to discover such structures. In addition, we provide a Julia implementation of gBD, which we call PlasmoBenders.jl. We illustrate the capabilities using examples arising in the context of energy and power systems.
97 MATHEMATICS AND COMPUTING↗
Runtime Verification of C Programs
We present in this paper a framework, RMOR, for monitoring the execution of C programs against state machines, expressed in a textual (nongraphical) format in files separate from the program. The state machine language has been inspired by a graphical state machine language RCAT recently developed at the Jet Propulsion Laboratory, as an alternative to using Linear Temporal Logic (LTL) for requirements capture. Transitions between states are labeled with abstract event names and Boolean expressions over such. The abstract events are connected to code fragments using an aspect-oriented pointcut language similar to ASPECTJ's or ASPECTC's pointcut language. The system is implemented in the C analysis and transformation package CIL, and is programmed in OCAML, the implementation language of CIL. The work is closely related to the notion of stateful aspects within aspect-oriented programming, where pointcut languages are extended with temporal assertions over the execution trace.
RMOR↗
stor4build
The EnergyPlus simulation engine supports modeling and simulation of thermal energy storage (TES) systems in several ways, including using the Python-EMS feature, which extends the operation of the engine with custom code written in Python. Creation of models using this feature can be tedious and error prone, with the connection of the model components to the Python code a particularly troublesome area. The stor4build Python package simplifies this process by modifying an input model to add a selected TES technology (implemented with the Python-EMS feature) and runs the simulation. The package leverages the OpenStudio middleware software development kit to automate this process as much as possible, eliminating potential errors and simplifying usage of EnergyPlus. The package provides objects, functions, and OpenStudio measures that implement the necessary operations to automate the creation of EnergyPlus models that integrate TES technologies with building systems. In addition, two user interfaces are provided: a command line interface and a web application programming interface. The automated process implemented by the package greatly simplifies the modeling and simulation process, allowing for parametric studies to be executed much more efficiently and effectively. The OpenStudio-based workflow is also very flexible and will allow for future additions of new technologies.
DeGraw, JasonWilliam [Oak Ridge National Laborator↗
NASA information systems commonality and convergence
Efforts to identify high payback functions performed by the Office of Space Science Applications (OSSA) data systems package existing operationally proven implementations as system building blocks and foster their use in the OSSA environment. An overview is given of the current state of OSSA data systems and the major challenges facing system developers over the next five years. Current trends in system commonality are discussed, and development is examined in the context of system design. Central system engineering approaches to solving the commonality and interoperability challenges are described. Efforts to package three diverse building blocks and to foster their reuse are documented.
Handley, Thomas H., Jr.↗
The MHOST finite element program: 3-D inelastic analysis methods for hot section components. Volume 2: User's manual
The user options available for running the MHOST finite element analysis package is described. MHOST is a solid and structural analysis program based on the mixed finite element technology, and is specifically designed for 3-D inelastic analysis. A family of 2- and 3-D continuum elements along with beam and shell structural elements can be utilized, many options are available in the constitutive equation library, the solution algorithms and the analysis capabilities. The outline of solution algorithms is discussed along with the data input and output, analysis options including the user subroutines and the definition of the finite elements implemented in the program package.
Nakazawa, Shohei↗
Deeplynx Airflow Provider Package
The DeepLynx Airflow Provider Package is a python package used to interact with the data warehouse DeepLynx when using the workflow orchestration tool Apache Airflow. This python package is packaged together using the airflow package standard so that it can be easily installed and used in any Apache Airflow environment. This package is meant to encapsulate the DeepLynx API for use in Airflow so that any interactions with DeepLynx that a user may want to use in their Airflow workflow can be easily accomplished using this provider package. This allows us to develop, implement, and test our DeepLynx-Airflow interactions in one provider package repository, and then easily install and use this package in any airflow instance. This DeepLynx Airflow Provider Package will be used extensively by the DeepLynx DAG repository.
Cavaluzzi, JackM↗
Potential surfaces for O atom-polymer reactions
Ab initio quantum chemistry methods are used to study the energetics of interactions of O atoms with organic compounds. Polyethylene (CH2)n has been chosen as the model system to study the interactions of O(3P) and O(1D) atoms with polymers. In particular, H abstraction is investigated and polyethylene is represented by a C3 (propane) oligomeric model. The gradient method, as implemented in the GRADSCF package of programs, is used to determine the geometries and energies of products and reactants. The saddle point, barrier geometry is determined by minimizing the squares of the gradients of the potential with respect to the internal coordinates. To correctly describe the change in bonding during the reaction at least a two configuration MCSCF (multiconfiguration self consistent field) or GVB (generalized valence bond) wave function has to be used. Basis sets include standard Pople and Dunning sets, however, increased with polarization functions and diffuse p functions on both the C and O atoms. The latter is important due to the O(-) character of the wave function at the saddle point and products. Normal modes and vibrational energy levels are given for the reactants, saddle points and products. Finally, quantitative energetics are obtained by implementing a small CAS (complete active space) approach followed by limited configuration interaction (CI) calculations. Comparisons are made with available experimental data.
Laskowski, B. C.↗
Electronic structure simulations in the cloud computing environment
The transformative impact of modern computational paradigms and technologies, such as high-performance computing, quantum computing, and cloud computing, has opened up profound new opportunities for scientific simulations. Scalable computational chemistry is one beneficiary of this technological progress. The main focus of this paper is on the performance of various quantum chemical formulations, ranging from low-order methods to high-accuracy approaches, implemented in different computational chemistry packages, such as NWChem, NWChemEx, SPEC, ExaChem, and FLOSIC codes on the Azure Quantum Element (AQE) Microsoft cloud services. We pay particular attention to the intricate workflows for performing composite chemistry simulations, associated data curation, and mechanisms for accuracy assessment, as defined by the enabling cloud Computational Chemistry as a Service (CCaaS). Our focus also extends to Arrows' automated workflow for high throughput simulations. Finally, we provide a perspective on the role of cloud computing in supporting the mission of leadership computational facilities (LCFs).
computational chemistry, electronic structure, Clo↗
Electronic implementation for semiactive attitude control system
Delta booster second stage packaged attitude control three-axis system, discussing electronic implementation for gyroscopic action control
Fowler, R. Z.↗