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DOE OSTI2021

Hexagonal Geometries in MPACT

The MPACT code is a high-fidelity light-water reactor analysis code using whole-core pin-resolved neutron transport calculations on modern parallel-computing hardware. MPACT uses the 2D/1D method to solve 3D neutron transport problems by decomposing the problem into a stack of 2D slices, each of which is solved independently using the method of characteristics (MOC). The slices are then coupled axially using the P3 nodal expansion method (NEM-P3) for the 1D axial calculations. MPACT also employs the coarse mesh finite difference (CMFD) method to accelerate calculations. This manuscript details work supporting advanced reactor designs using hexagonal pins and hexagonal assemblies such as the VVER-1000. If performed correctly, MOC is geometry agnostic. However, MPACT previously had optimizations in place for Cartesian geometries, specifically in the modularization and current calculations. Sections 2 and 3 detail the changes made to MPACT to support MOC and CMFD calculations on hexagonal geometries. Section 4 reports results demonstrating solution consistency for problems run with and without CMFD acceleration, results demonstrating solution consistency when run in serial and parallel, and pincell results using the Monte Carlo code, McCard’s benchmark results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2018

Neutronics Calculation of Fast Reactor Using Modern Computing Systems

The possibility of using the LUCKY-A three-dimensional multiprocessor transport code as a neutronics module for the COREMELT integrated non-stationary code for performing safety analysis, which is used for fast sodium reactor safety validation, is discussed. In this application, more stringent requirements are imposed on the computing speed of the LUCKY-A code. To test LUCKY-A possibilities, a typical computational problem is examined in a formulation characteristic for the proposed use of the code. The possibilities of the code for parallelized calculations are shown, and a comparison is made with calculations performed with the MMKKENO and TRIGEX codes. The efficacy of a parallel computational process is investigated as a function of the number of computing kernels used.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Fragme∩t: An Open‐Source Framework for Multiscale Quantum Chemistry Based on Fragmentation

Fragment-based quantum chemistry offers a means to circumvent the nonlinear computational scaling of conventional electronic structure calculations, by partitioning a large calculation into smaller subsystems then considering the many-body interactions between them. Variants of this approach have been used to parameterize classical force fields and machine learning potentials, applications that benefit from interoperability between quantum chemistry codes. However, there is a dearth of software that provides interoperability yet is purpose-built to handle the combinatorial complexity of fragment-based calculations. To fill this void we introduce “Fragme∩t”, an open-source software application that provides a tool for community validation of fragment-based methods, a platform for developing new approximations, and a framework for analyzing many-body interactions. Fragme∩t includes algorithms for automatic fragment generation and structure modification, and for distance- and energy-based screening of the requisite subsystems. Checkpointing, database management, and parallelization are handled internally and results are archived in a portable database. Interfaces to various quantum chemistry engines are easy to write and exist already for Q-Chem, PySCF, xTB, Orca, CP2K, MRCC, Psi4, NWChem, GAMESS, and MOPAC. Applications reported here demonstrate parallel efficiencies around 96% on more than 1000 processors but also showcase that the code can handle large-scale protein fragmentation using only workstation hardware, all with a codebase that is designed to be usable by non-experts. Fragme∩t conforms to modern software engineering best practices and is built upon well established technologies including Python, SQLite, and Ray. The source code is available under the Apache 2.0 license.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Performance Optimization of a Beam Dynamics PIC Code On Hybrid Computer Architectures

The self-consistent multi-particle tracking based on particle-in-cell method (PIC) has been widely used in particle accelerator beam dynamics study. However, the PIC simulation is time-consuming and needs to use modern parallel computers for high resolution applications. In this paper, we implemented and optimized a parallel beam dynamics PIC code on two types of hybrid parallel computer architectures: one is the GPU and GPU cluster, while the other is the "Knight Landing" CPU cluster.

Liu, Zhicong↗

NASA NTRS2005

Predicting Noise From Aircraft Turbine-Engine Combustors

COMBUSTOR and CNOISE are computer codes that predict far-field noise that originates in the combustors of modern aircraft turbine engines -- especially modern, low-gaseous-emission engines, the combustors of which sometimes generate several decibels more noise than do the combustors of older turbine engines. COMBUSTOR implements an empirical model of combustor noise derived from correlations between engine-noise data and operational and geometric parameters, and was developed from databases of measurements of acoustic emissions of engines. CNOISE implements an analytical and computational model of the propagation of combustor temperature fluctuations (hot spots) through downstream turbine stages. Such hot spots are known to give rise to far-field noise. CNOISE is expected to be helpful in determining why low-emission combustors are sometimes noisier than older ones, to provide guidance for refining the empirical correlation model embodied in the COMBUSTOR code, and to provide insight on how to vary downstream turbinestage geometry to reduce the contribution of hot spots to far-field noise.

Gliebe, P.↗

DOE OSTI2023

The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures

The primary focus of GAMESS over the last 5 years has been the development of new high-performance codes that are able to take effective and efficient advantage of the most advanced computer architectures, both CPU and accelerators. These efforts include employing density fitting and fragmentation methods to reduce the high scaling of well-correlated (e.g., coupled-cluster) methods as well as developing novel codes that can take optimal advantage of graphical processing units and other modern accelerators. Because accurate wave functions can be very complex, an important new functionality in GAMESS is the quasi-atomic orbital analysis, an unbiased approach to the understanding of covalent bonds embedded in the wave function. Finally, best practices for the maintenance and distribution of GAMESS are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

DSPS: Differentiable stellar population synthesis

ABSTRACT Models of stellar population synthesis (SPS) are the fundamental tool that relates the physical properties of a galaxy to its spectral energy distribution (SED). In this paper, we present DSPS: a python package for SPS. All of the functionality in DSPS is implemented natively in the JAX library for automatic differentiation, and so our predictions for galaxy photometry are fully differentiable, and directly inherit the performance benefits of JAX, including portability onto GPUs. DSPS also implements several novel features, such as i) a flexible empirical model for stellar metallicity that incorporates correlations with stellar age, ii) support for the Diffstar model that provides a physically-motivated connection between the star formation history of a galaxy (SFH) and the mass assembly of its underlying dark matter halo. We detail a set of theoretical techniques for using autodiff to calculate gradients of predictions for galaxy SEDs with respect to SPS parameters that control a range of physical effects, including SFH, stellar metallicity, nebular emission, and dust attenuation. When forward modelling the colours of a synthetic galaxy population, we find that DSPS can provide a factor of 5 speed-up over standard SPS codes on a CPU, and a factor of 300-400 on a modern GPU. When coupled with gradient-based techniques for optimization and inference, DSPS makes it practical to conduct expansive likelihood analyses of simulation-based models of the galaxy–halo connection that fully forward model galaxy spectra and photometry.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

An Efficient Multicore Implementation of a Novel HSS-Structured Multifrontal Solver Using Randomized Sampling

Here, we present a sparse linear system solver that is based on a multifrontal variant of Gaussian elimination and exploits low-rank approximation of the resulting dense frontal matrices. We use hierarchically semiseparable (HSS) matrices, which have low-rank off-diagonal blocks, to approximate the frontal matrices. For HSS matrix construction, a randomized sampling algorithm is used together with interpolative decompositions. The combination of the randomized compression with a fast ULV HSS factoriz ation leads to a solver with lower computational complexity than the standard multifrontal method for many applications, resulting in speedups up to 7 fold for problems in our test suite. The implementation targets many-core systems by using task parallelism with dynamic runtime scheduling. Numerical experiments show performance improvements over state-of-the-art sparse direct solvers. The implementation achieves high performance and good scalability on a range of modern shared memory parallel systems, including the Intel Xeon Phi (MIC). The code is part of a software package called STRUMPACK - STRUctured Matrices PACKage, which also has a distributed memory component for dense rank-structured matrices.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

High-burnup isotopics bias and uncertainty estimations for LANCR02

Calculated nuclide concentrations are compared against destructive radiochemical assays of modern, high-burnup BWR fuel to validate the LANCR02 lattice physics code. Good agreement is observed between different lattice physics methodologies - including the LANCR02 implementation of Method of Characteristics neutron and gamma transport solver and the TGBLA06 methodology - and against measurements. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Biological and Environmental Research Exascale Requirements Review. An Office of Science review sponsored jointly by Advanced Scientific Computing Research and Biological and Environmental Research, March 28-31, 2016, Rockville, Maryland

Understanding the fundamentals of genomic systems or the processes governing impactful weather patterns are examples of the types of simulation and modeling performed on the most advanced computing resources in America. High-performance computing and computational science together provide a necessary platform for the mission science conducted by the Biological and Environmental Research (BER) office at the U.S. Department of Energy (DOE). This report reviews BER’s computing needs and their importance for solving some of the toughest problems in BER’s portfolio. BER’s impact on science has been transformative. Mapping the human genome, including the U.S.-supported international Human Genome Project that DOE began in 1987, initiated the era of modern biotechnology and genomics-based systems biology. And since the 1950s, BER has been a core contributor to atmospheric, environmental, and climate science research, beginning with atmospheric circulation studies that were the forerunners of modern Earth system models (ESMs) and by pioneering the implementation of climate codes onto high-performance computers. See http://exascaleage.org/ber/ for more information.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Entity—Hardware-agnostic Particle-in-cell Code for Plasma Astrophysics. II. General Relativistic Module

Black hole (BH) environments often host plasmas that are fully collisionless or contain intrinsically collisionless regions, including relativistic jets and coronae, where particle energization is ubiquitous. Capturing the physics of these systems requires numerical methods capable of modeling relativistic, magnetized, collisionless plasmas in strong gravitational fields. In this work, we introduce the general relativistic module for Entity—the first open-source, coordinate-agnostic, performance-portable, particle-in-cell code. The code enables fast axisymmetric simulations of collisionless plasmas around BHs on any modern high-performance computing architecture (both GPUs and CPUs).

Galishnikova, Alisa [Flatiron Institute, New York,↗

NASA NTRS1986

Viscous analyses for flow through subsonic and supersonic intakes

A parabolized Navier-Stokes code was used to analyze a number of diffusers typical of a modern inlet design. The effect of curvature of the diffuser centerline and transitioning cross sections was evaluated to determine the primary cause of the flow distortion in the duct. Results are presented for S-shaped intakes with circular and transitioning cross sections. Special emphasis is placed on verification of the analysis to accurately predict distorted flow fields resulting from pressure-driven secondary flows. The effect of vortex generators on reducing the distortion of intakes is presented. Comparisons of the experimental and analytical total pressure contours at the exit of the intake exhibit good agreement. In the case of supersonic inlets, computations of the inlet flow field reveal that large secondary flow regions may be generated just inside of the intake. These strong flows may lead to separated flow regions and cause pronounced distortions upstream of the compressor.

Povinelli, Louis A.↗

NASA NTRS1987

Viscous analyses for flow through subsonic and supersonic intakes

Povinelli, Louis A.↗

NASA NTRS1988

Ada software productivity prototypes: A case study

A case study of the impact of Ada on a Command and Control project completed at the Jet Propulsion Laboratory (JPL) is given. The data for this study was collected as part of a general survey of software costs and productivity at JPL and other NASA sites. The task analyzed is a successful example of the use of rapid prototyping as applied to command and control for the U.S. Air Force and provides the U.S. Air Force Military Airlift Command with the ability to track aircraft, air crews and payloads worldwide. The task consists of a replicated database at several globally distributed sites. The local databases at each site can be updated within seconds after changes are entered at any one site. The system must be able to handle up to 400,000 activities per day. There are currently seven sites, each with a local area network of computers and a variety of user displays; the local area networks are tied together into a single wide area network. Using data obtained for eight modules, totaling approximately 500,000 source lines of code, researchers analyze the differences in productivities between subtasks. Factors considered are percentage of Ada used in coding, years of programmer experience, and the use of Ada tools and modern programming practices. The principle findings are the following. Productivity is very sensitive to programmer experience. The use of Ada software tools and the use of modern programming practices are important; without such use Ada is just a large complex language which can cause productivity to decrease. The impact of Ada on development effort phases is consistent with earlier reports at the project level but not at the module level.

Hihn, Jairus M.↗

NASA NTRS2012

Practical Applications of Cosmic Ray Science: Spacecraft, Aircraft, Ground Based Computation and Control Systems and Human Health and Safety

In this paper we review the discovery of cosmic ray effects on the performance and reliability of microelectronic systems as well as on human health and safety, as well as the development of the engineering and health science tools used to evaluate and mitigate cosmic ray effects in earth surface, atmospheric flight, and space flight environments. Three twentieth century technological developments, 1) high altitude commercial and military aircraft; 2) manned and unmanned spacecraft; and 3) increasingly complex and sensitive solid state micro-electronics systems, have driven an ongoing evolution of basic cosmic ray science into a set of practical engineering tools (e.g. ground based test methods as well as high energy particle transport and reaction codes) needed to design, test, and verify the safety and reliability of modern complex electronic systems as well as effects on human health and safety. The effects of primary cosmic ray particles, and secondary particle showers produced by nuclear reactions with spacecraft materials, can determine the design and verification processes (as well as the total dollar cost) for manned and unmanned spacecraft avionics systems. Similar considerations apply to commercial and military aircraft operating at high latitudes and altitudes near the atmospheric Pfotzer maximum. Even ground based computational and controls systems can be negatively affected by secondary particle showers at the Earth's surface, especially if the net target area of the sensitive electronic system components is large. Accumulation of both primary cosmic ray and secondary cosmic ray induced particle shower radiation dose is an important health and safety consideration for commercial or military air crews operating at high altitude/latitude and is also one of the most important factors presently limiting manned space flight operations beyond low-Earth orbit (LEO).

Atwell, William↗

DOE OSTI2022

CoSyR: A novel beam dynamics code for the modeling of synchrotron radiation effects

The self-consistent nonlinear dynamics of a relativistic charged particle beam interacting with its complete self-fields is a fundamental problem underpinning many of the accelerator design issues in high brightness beam applications, as well as the development of advanced accelerators. Particularly, synchrotron radiation induced effects in a magnetic dispersive beamline element can lead to collective beam instabilities and emittance growth. A novel beam dynamics code is developed based on a Lagrangian method for the calculation of the particles’ radiation near-fields using wavefront/wavelet meshes via the Green’s function of the Maxwell equations. These fields are then interpolated onto a moving mesh for dynamic update of the beam. This method allows radiation co-propagation and self-consistent interaction with the beam in 2D/3D simulations at greatly reduced numerical errors. Multiple levels of parallelisms are inherent in this method and implemented in our code CoSyR to enable at-scale simulations of nonlinear beam dynamics on modern computing platforms using MPI, multi-threading, and GPUs. Here, the current 2D implementation of CoSyR has been used to evaluate the transverse and longitudinal coherent radiation effects on the beam and to investigate beam optics designs proposed for mitigation of beam brightness degradation in a magnetic bunch compressor. In this paper, the design of CoSyR, as well as the benchmark with other coherent synchrotron radiation models, are described and discussed. Extension of the core algorithms to 3D is possible and planned.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2006

Liquid Annular Seal CFD Analysis for Rotordynamic Force Prediction

A commercially available code is utilized to analyze a plain and grooved liquid annular seal. These type seals are commonly used in modern turbopumps and have a pronounced effect on the rotordynamic behavior of these systems. Accurate prediction of both leakage and dynamic reaction forces is vital to ensure good performance and sound mechanical operation. The code SCISEAL developed by CFDRC is a generic 3-D, finite volume based CFD code solving the 3-D Reynolds averaged Navier Stokes equations. The code allows body-fitted, multi-blocked structured grids, turbulence modeling, rotating coordinate frames, as well as integration of dynamic pressure and shear forces on the rotating journal. The code may be used with the commercially available pre-and post-processing codes from CFDRC as well.

Moore, Jeff↗

DOE OSTI2020

SAM Code Validation on Frictional Pressure Drop through Pebble Beds

The System Analysis Module (SAM) is currently under development at Argonne National Laboratory as a modern system-level modeling and simulation tool for safety analyses of advanced non-light water reactors. This report presents a recent effort to validate the capability of SAM to predict the frictional pressure drop through pebble beds. Selected experimental data were used for code validation, including data from test facilities at Texas A&M University, Missouri University of Science and Technology, and North-West University of South Africa. SAM implements three empirical correlations to predict frictional pressure drop: the classical Ergun correlation; the KTA correlation, which is widely used in high-temperature gas-cooled reactor applications; and the Eisfeld and Schnitzlein correlation, which explicitly considers wall effect. Code validation was performed using all three correlations. For all selected experimental data, the KTA correlation shows the best performance and agrees very well with experimental measurement; the Eisfeld and Schnitzlein correlation, explicitly considering wall effects, shows acceptable accuracy, while there is no evidence that it is better than the KTA correlation; the Ergun correlation, however, over-predicts frictional pressure drop for most selected data points.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗