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At least 631 records · Page 35

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DOE OSTI2020

On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters

The predominance of Kohn–Sham density functional theory (KS-DFT) for the theoretical treatment of large experimentally relevant systems in molecular chemistry and materials science relies primarily on the existence of efficient software implementations which are capable of leveraging the latest advances in modern high-performance computing (HPC). With recent trends in HPC leading toward increasing reliance on heterogeneous accelerator-based architectures such as graphics processing units (GPU), existing code bases must embrace these architectural advances to maintain the high levels of performance that have come to be expected for these methods. In this work, we purpose a three-level parallelism scheme for the distributed numerical integration of the exchange-correlation (XC) potential in the Gaussian basis set discretization of the Kohn–Sham equations on large computing clusters consisting of multiple GPUs per compute node. In addition, we purpose and demonstrate the efficacy of the use of batched kernels, including batched level-3 BLAS operations, in achieving high levels of performance on the GPU. We demonstrate the performance and scalability of the implementation of the purposed method in the NWChemEx software package by comparing to the existing scalable CPU XC integration in NWChem.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1995

Aeroelastic Analysis of Modern Complex Wings Using ENSAERO and NASTRAN

A process is presented by which static aeroelastic analysis is performed using Euler flow equations in conjunction with an advanced structural analysis tool, NASTRAN. The process deals with the interfacing of two separate codes in the fields of computational fluid dynamics (CFD) and computational structural dynamics (CSD). The process is demonstrated successfully on an F/A-18 Stabilator (horizontal tail).

Bhardwaj, Manoj↗

NASA NTRS2005

Computer Simulation Performed for Columbia Project Cooling System

This demo shows a high-fidelity simulation of the air flow in the main computer room housing the Columbia (10,024 intel titanium processors) system. The simulation asseses the performance of the cooling system and identified deficiencies, and recommended modifications to eliminate them. It used two in house software packages on NAS supercomputers: Chimera Grid tools to generate a geometric model of the computer room, OVERFLOW-2 code for fluid and thermal simulation. This state-of-the-art technology can be easily extended to provide a general capability for air flow analyses on any modern computer room. Columbia_CFD_black.tiff

Ahmad, Jasim↗

NASA NTRS2012

Measurement Techniques for Clock Jitter

NASA is in the process of modernizing its communications infrastructure to accompany the development of a Crew Exploration Vehicle (CEV) to replace the shuttle. With this effort comes the opportunity to infuse more advanced coded modulation techniques, including low-density parity-check (LDPC) codes that offer greater coding gains than the current capability. However, in order to take full advantage of these codes, the ground segment receiver synchronization loops must be able to operate at a lower signal-to-noise ratio (SNR) than supported by equipment currently in use.

Lansdowne, Chatwin↗

DOE OSTI2025

ACCELERATED DEPLOYMENT OF NOVEL MATERIALS BASED ON RELIABILITY INTEGRITY MANAGEMENT USING CUMULATIVE DAMAGE MODELING

There is currently no widely agreed, detailed general method for licensing a novel plant incorporating novel materials (or materials being deployed in novel environments); in many such situations, there are no directly applicable engineering code cases for decision-makers (including regulators) to rely on. This paper discusses a framework for solving this problem that is based on the Reliability and Integrity Management (RIM) approach delineated in ASME BPVC Section XI Division 2. NRC Regulatory Guide 1.246, Rev. 0, endorses, with conditions, the subject portion of the 2019 ASME Code. The proposed framework is meant to support development of a licensing case by addressing certain remaining technical challenges. The framework discussed here is compatible with the Licensing Modernization Project, but applying it in a specific case will call for advances in the state of practice, if not the state of the art. The RIM approach calls for applicants to (a) allocate reliability targets to plant structures, systems, and components (SSCs), (b) show that they are able to relate the currently observed physical condition of each SSC in the program to its failure probability well enough to determine whether the target reliability allocations are being satisfied, allowing for uncertainty related to the novelty of the materials/designs/operating environments, and (c) be able to demonstrate that the proposed program of surveillances will reliably detect unacceptable degradation of an SSC before SSC failure occurs. A modeling approach potentially applicable to item (b), based on cumulative damage modeling rather than failure rates, is briefly illustrated.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

REGAL International Program: Analysis of experimental data for depletion code validation

The Rod-Extremity and Gadolinia AnaLysis (REGAL) Program is a joint international effort to expand the nuclide inventory experimental data for irradiated nuclear fuel, with a specific focus on addressing two challenging needs associated with the characterization of modern, high duty, nuclear fuel. The first challenge is filling the gaps in experimental nuclide inventory data for gadolinia (UO 2 –Gd 2 O 3 ) fuel rods. The huge absorption cross sections of Gd-155 and Gd-157 in the Gd dopant in these rods lead to atypical spatial self-shielding patterns and have an impact on the neutronic environment within the fuel assembly compared to regular UO 2 fuel rods. Additionally, the second challenge is investigating the impact of burnup gradients at rod extremities on fuel composition and neutron leakage, to provide relevant experimental data for assessing computational capabilities to model such impact. A benchmark has been defined as a first step in the development of best-estimate models in the preliminary phase of the experimental data evaluation. Comparison of experimental results obtained in Phase I of the program for two measured pressurized water reactor (PWR) samples, one UO 2 and one UO 2 –Gd 2 O 3 sample, with calculated results obtained with different computational tools based on the defined benchmark are presented and discussed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1993

Modeling transonic aerodynamic response using nonlinear systems theory for use with modern control theory

The presentation begins with a brief description of the motivation and approach that has been taken for this research. This will be followed by a description of the Volterra Theory of Nonlinear Systems and the CAP-TSD code which is an aeroelastic, transonic CFD (Computational Fluid Dynamics) code. The application of the Volterra theory to a CFD model and, more specifically, to a CAP-TSD model of a rectangular wing with a NACA 0012 airfoil section will be presented.

Silva, Walter A.↗

DOE OSTI2023

An extension to V ORO ++ for multithreaded computation of Voronoi cells

V ORO ++ is a software library written in C++ for computing the Voronoi tessellation, a technique in computational geometry that is widely used for analyzing systems of particles. V ORO ++ was released in 2009 and is based on computing the Voronoi cell for each particle individually. Here, we take advantage of modern computer hardware, and extend the original serial version to allow for multithreaded computation of Voronoi cells via the OpenMP application programming interface. We test the performance of the code, and demonstrate that it can achieve parallel efficiencies greater than 95% in many cases. Further, the multithreaded extension follows standard OpenMP programming paradigms, allowing it to be incorporated into other programs. We provide an example of this using the VoroTop software library, performing a multithreaded Voronoi cell topology analysis of up to 102.4 million particles.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1992

Future regional transport aircraft market, constraints, and technology stimuli

This report provides updated information on the current market and operating environment and identifies interlinking technical possibilities for competitive future commuter-type transport aircraft. The conclusions on the market and operating environment indicate that the regional airlines are moving toward more modern and effective fleets with greater passenger capacity and comfort, reduced noise levels, increased speed, and longer range. This direction leads to a nearly 'seamless' service and continued code-sharing agreements with the major carriers. Whereas the benefits from individual technologies may be small, the overall integration in existing and new aircraft designs can produce improvements in direct operating cost and competitiveness. Production costs are identified as being equally important as pure technical advances.

Harvey, W. Don↗

NASA NTRS2002

Cars Thermometry in a Supersonic Combustor for CFD Code Validation

An experiment has been conducted to acquire data for the validation of computational fluid dynamics (CFD) codes used in the design of supersonic combustors. The primary measurement technique is coherent anti-Stokes Raman spectroscopy (CARS), although surface pressures and temperatures have also been acquired. Modern- design- of-experiment techniques have been used to maximize the quality of the data set (for the given level of effort) and minimize systematic errors. The combustor consists of a diverging duct with single downstream- angled wall injector. Nominal entrance Mach number is 2 and enthalpy nominally corresponds to Mach 7 flight. Temperature maps are obtained at several planes in the flow for two cases: in one case the combustor is piloted by injecting fuel upstream of the main injector, the second is not. Boundary conditions and uncertainties are adequately characterized. Accurate CFD calculation of the flow will ultimately require accurate modeling of the chemical kinetics and turbulence-chemistry interactions as well as accurate modeling of the turbulent mixing

Cutler, A. D.↗

DOE OSTI2020

Deep learning for NLTE spectral opacities

Computer simulations of high energy density science experiments are computationally challenging, consisting of multiple physics calculations including radiation transport, hydrodynamics, atomic physics, nuclear reactions, laser–plasma interactions, and more. To simulate inertial confinement fusion (ICF) experiments at high fidelity, each of these physics calculations should be as detailed as possible. However, this quickly becomes too computationally expensive even for modern supercomputers, and thus many simplifying assumptions are made to reduce the required computational time. Much of the research has focused on acceleration techniques for the various packages in multiphysics codes. In this work, we explore a novel method for accelerating physics packages via machine learning. The non-local thermodynamic equilibrium (NLTE) package is one of the most expensive calculations in the simulations of indirect drive inertial confinement fusion, taking several tens of percent of the total wall clock time. We explore the use of machine learning to accelerate this package, by essentially replacing the physics calculation with a deep neural network that has been trained to emulate the physics code. Overall, we demonstrate the feasibility of this approach on a simple problem and perform a side-by-side comparison of the physics calculation and the neural network inline in an ICF Hohlraum simulation. We show that the neural network achieves a 10× speed up in NLTE computational time while achieving good agreement with the physics code for several quantities of interest.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Simulations of coherent scattering experiments at storage ring synchrotron radiation sources in the hard x-ray range

Detailed simulations of experiments carried out at modern light sources are directly related to the most efficient and productive use of these facilities for research in multiple branches of science and technology. The “Synchrotron Radiation Workshop” computer code with its Python interface, and Sirepo web-browser-based graphical user interface, currently supports physical optics simulations of coherent X-ray scattering and imaging experiments on user-defined virtual samples. We present examples of simulations of coherent scattering experiments that are typically performed at the Coherent Hard X-ray beamline at Brookhaven National Laboratory’s (BNL) National Synchrotron Light Source II. We also present several comparisons of the simulations with the results of actual coherent X-ray scattering experiments with nano-fabricated test samples produced at BNL’s Center for Functional Nanomaterials.

36 MATERIALS SCIENCE↗

DOE OSTI2016

SMT-Aware Instantaneous Footprint Optimization

Modern architectures employ simultaneous multithreading (SMT) to increase thread-level parallelism. SMT threads share many functional units and the whole memory hierarchy of a physical core. Without a careful code design, SMT threads can easily contend with each other for these shared resources, causing severe performance degradation. Minimizing SMT thread contention for HPC applications running on dedicated platforms is very challenging, because they usually spawn threads within Single Program Multiple Data (SPMD) models. To address this important issue, we introduce a simple scheme for SMT-aware code optimization, which aims to reduce the memory contention across SMT threads.

Instantaneous Footprint↗

DOE OSTI2024

System Level Analysis Software Validation with Argonne's THETA Experimental Facility (Final CRADA Report)

Under this CRADA, the Contractor will be generating and collecting sodium-based experimental data with modern instrumentation. The Contractor will work symbiotically with the Participant to generate SAS4A/SASSYS-1 and SAM computational models of the THETA experimental facility for validation of the system-level analysis codes utilized by Oklo, Inc. This effort will be specifically focused on the design basis event space scoped by Chapter 15 of the NRC’s Standard Review Plan (NUREG-0800) with an emphasis on natural circulation and thermal stratification phenomena in a prototypic sodium-cooled fast reactor (SFR).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

NEML2: A High Performance Library for Constitutive Modeling

NEML2, the New Engineering Material model Library, version 2, is an offshoot of NEML, an earlier material modeling code developed at Argonne National Laboratory. NEML2 extends the key philosophy of its predecessor, i.e., material models are flexible, modular, and can be built from smaller blocks. It also provides modern features that do not exist in the framework of its predecessor such as material model vectorization, automatic differentiation, device-portable just-in-time compilation, operator fusion, lazy tensor evaluation, etc. Moreover, NEML2 can seamlessly integrate with the popular machine learning package PyTorch to take advantage of modern and fast-growing machine learning techniques. In this fiscal year, the development of core library features and capabilities are complete. The purpose of this report is not to serve as a verbatim copy of the software API reference (which is available online at https://reverendbedford.github.io/neml2/). Instead, this report documents the motivation, implementation, design choices, and usage of each core capability as well as their applications in solving practical engineering problems. This report is compiled based on the NEML2 major release 2.0.0.

36 MATERIALS SCIENCE↗

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 OSTI2023

Advancing the Theory of Nuclear Data Evaluations [Abstract]

We present recent advances in the R-matrix formalism as well as the Bayesian evaluation framework for improved nuclear data evaluations. The advances in the R matrix formalism include: 1) direct processes, 2) doorway, as well as multistep, processes, and 3) various forms of the Reich-Moore approximation for eliminated capture channels. Furthermore, to address unreasonably small posterior uncertainties often encountered in nuclear data evaluations of large data sets using the conventional form of the Bayes’ theorem, we introduce imperfections (of the data or the model) as a formal evaluation tool for taming the evaluated uncertainties in harmony with Bayes’ theorem. These theoretical advances were motivated by the nuclear data evaluations of differential resolved resonance cross section data using the code SAMMY, as well as the integral benchmark experiments using the SCALE code system, being performed at Oak Ridge National Laboratory for the Nuclear Criticality Safety Program. Some pedagogical applications of the new formalism, as well as a snapshot of the SAMMY modernization efforts, will be presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1992

End-to-end modelling of He II flow systems

A practical computer code has been developed which uses the accepted two-fluid model to simulate He II flow in complicated systems. The full set of equations are used, retaining the coupling between the pressure, temperature and velocity fields. This permits modeling He II flow over the full range of conditions, from strongly or weakly driven flow through large pipes, narrow channels and porous media. The system may include most of the components used in modern superfluid flow systems: non-ideal thermomechanical pumps, tapered sections, constrictions, lines with heated side walls and heat exchangers. The model is validated by comparison with published experimental data. It is applied to a complex system to show some of the non-intuitive feedback effects that can occur. This code is ready to be used as a design tool for practical applications of He II. It can also be used for the design of He II experiments and as a tool for comparison of experimental data with the standard two-fluid model.

Mord, A. J.↗