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185 records · Page 11

All sources NASA NTRS DOE OSTI

DOE OSTI2016

A fast band–Krylov eigensolver for macromolecular functional motion simulation on multicore architectures and graphics processors

We introduce a new iterative Krylov subspace-based eigensolver for the simulation of macromolecular motions on desktop multithreaded platforms equipped with multicore processors and, possibly, a graphics accelerator (GPU). The method consists of two stages, with the original problem first reduced into a simpler band-structured form by means of a high-performance compute-intensive procedure. This is followed by a memory-intensive but low-cost Krylov iteration, which is off-loaded to be computed on the GPU by means of an efficient data-parallel kernel. The experimental results reveal the performance of the new eigensolver. Concretely, when applied to the simulation of macromolecules with a few thousands degrees of freedom and the number of eigenpairs to be computed is small to moderate, the new solver outperforms other methods implemented as part of high-performance numerical linear algebra packages for multithreaded architectures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

The direct criterion of Newcomb for the ideal MHD stability of an axisymmetric toroidal plasma

A method is presented for determining the ideal magnetohydrodynamic stability of an axisymmetric toroidal plasma, based on a toroidal generalization of the method developed by Newcomb for fixed-boundary modes in a cylindrical plasma. For toroidal mode number n≠0, the stability problem is reduced to the numerical integration of a high-order complex system of ordinary differential equations, the Euler-Lagrange equation for extremizing the potential energy, for the coupled amplitudes of poloidal harmonics m as a function of the radial coordinate ψ in a straight-fieldline flux coordinate system. Unlike the cylindrical case, different poloidal harmonics couple to each other, which introduces coupling between adjacent singular intervals. A boundary condition is used at each singular surface, where m = nq and q(ψ) is the safety factor, to cross the singular surface and continue the solutions beyond it. Fixed-boundary instability is indicated by the vanishing of a real determinant of a Hermitian complex matrix constructed from the fundamental matrix of solutions, the generalization of Newcomb's crossing criterion. In the absence of fixed-boundary instabilities, an M × M plasma response matrix W P with M the number of poloidal harmonics used, is constructed from the Euler-Lagrange solutions at the plasma-vacuum boundary. This is added to a vacuum response matrix W V to form a total response matrix W T . Finally, the existence of negative eigenvalues of W T indicates the presence of free-boundary instabilities. The method is implemented in the fast and accurate DCON code.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

Solvers for $\mathcal{O} (N)$ Electronic Structure in the Strong Scaling Limit

Here we present a hybrid OpenMP/Charm\tt++ framework for solving the $\mathcal{O} (N)$ self-consistent-field eigenvalue problem with parallelism in the strong scaling regime, $P\gg{N}$, where $P$ is the number of cores, and $N$ is a measure of system size, i.e., the number of matrix rows/columns, basis functions, atoms, molecules, etc. This result is achieved with a nested approach to spectral projection and the sparse approximate matrix multiply [Bock and Challacombe, SIAM J. Sci. Comput., 35 (2013), pp. C72--C98], and involves a recursive, task-parallel algorithm, often employed by generalized $N$-Body solvers, to occlusion and culling of negligible products in the case of matrices with decay. Lastly, employing classic technologies associated with generalized $N$-Body solvers, including overdecomposition, recursive task parallelism, orderings that preserve locality, and persistence-based load balancing, we obtain scaling beyond hundreds of cores per molecule for small water clusters ([H${}_2$O]${}_N$, $N \in \{ 30, 90, 150 \}$, $P/N \approx \{ 819, 273, 164 \}$) and find support for an increasingly strong scalability with increasing system size $N$.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2020

INVESTIGATING THE FEASIBILITY AND STABILITY FOR MODELING ACOUSTIC WAVE SCATTERING USING A TIME-DOMAIN BOUNDARY INTEGRAL EQUATION WITH IMPEDANCE BOUNDARY CONDITION

Reducing aircraft noise is a major objective in the field of computational aeroacoustics. When designing next generation quiet and environmentally friendly aircraft, it is important to be able to accurately and efficiently predict the acoustic scattering by an aircraft body from a given noise source. Acoustic liners are an effective tool for aircraft noise reduction and are characterized by a frequency-dependent impedance. Converted into the time-domain using Fourier transforms, an impedance boundary condition can be used to simulate the acoustic wave scattering by geometric bodies treated with acoustic liners. This work considers using either an impedance or an admittance (inverse of impedance) boundary condition to allow for acoustic scattering problems to be modeled with geometries consisting of both un-lined and lined surfaces. Three acoustic liner models are discussed: the Extended Helmholtz Resonator Model, the Three-Parameter Impedance Model, and the Broadband Impedance Model. In both the Helmholtz and Three-Parameter models, liner impedance is specified at a given frequency, whereas the Broadband model allows for the investigation of multiple frequencies simultaneously. The impedance and admittance boundary conditions for acoustic liners are derived for each model and coupled with a time-domain boundary integral equation. The scattering solution is obtained iteratively using a boundary element method with constant spatial and third-order temporal basis functions. Time-domain boundary integral equations are unfortunately prone to numerical instabilities due to resonant frequencies resulting from non-trivial solutions in the interior domain. When reformulated with the Burton-Miller method, the instabilities are eliminated. Using a Burton-Miller reformulation, the stability of the boundary element method assuming a liner boundary condition is assessed using eigenvalue analysis. The stability of each liner model is discussed, and it is shown that the Three-Parameter and Broadband models are sufficient for modeling an acoustic liner on the surface of scattering bodies. The Helmholtz model demonstrates strict limitations for stability, whereas the Three-Parameter and Broadband models are stable for most cases. Also included in this work is an assessment of the spatial accuracy of the time-domain boundary element method with respect to the surface element basis functions, as well as a performance study of the numerical algorithm.

computational mathematics↗

DOE OSTI2024

Advancements in Multiphysics Microdepletion Analysis of an eVinci TM -like Microreactor Leveraging OpenMC-CRAB Workflow

Nuclear microreactors (MRs) are a class of nuclear reactor technology, characterized by reduced dimensions, modular design, and reduced power output in contrast to conventional Light Water Reactors (LWRs). MRs are proposed for supplying electricity and eventual process heat to remote locations, such as military installations and disaster-affected areas. Current research work sponsored by the US Department of Energy Microreactor Program (MRP) is devoted to the development of novel modeling and simulation tools to better support MR vendors and regulatory bodies. Notably, the NRC is projected to utilize the CRAB multiphysics software driver for executing both design and beyond-design-basis accident analyses. Furthermore, the NRC has been utilizing the MELCOR code to calculate mechanistic source terms during accidents. Since MELCOR relies on isotopic inventory and reactor temperature/power profiles under accident conditions, which theoretically can be derived from CRAB, the goal is to establish a comprehensive CRAB-MELCOR computational framework. Past work was focused on testing and demonstrating CRAB's capability to generate results that can be used to inform mechanistic source term calculations in MELCOR. In particular, a computational workflow leveraging OpenMC-generated microscopic cross sections and CRAB was first applied to perform multiphysics microscopic depletion calculation followed by an accident scenario for a stylized microreactor problem. In fiscal year 2024, the research work has been focused on applying the OpenMC-CRAB workflow, which was first tested in fiscal year 2023, to a realistic 3D heat-pipe cooled MR problem representative of the eVinci TM design. The latter computational problem was developed with inputs from WEC to conserve selected neutronic and thermal characteristics of the eVinci TM design without releasing proprietary data. The results of this simulation, encompassing isotopic inventory, power density distribution, and kinetic parameters, will inform both MELCOR and the WEC-developed FATE code for mechanistic source terms calculations. The results from the two codes will then be compared for code verification purposes. This report contains the design characteristics of the realist heat pipe cooled microreactor developed as a use-case for the verification exercise, and the current results for the multiphysics microscopic depletion performed with the OpenMC-CRAB workflow. The results include eigenvalue as a function of time, power distribution at EOL, in addition to nuclides inventory's time evolution and spatial distribution. Finally, we report improvements to the workflow efficiency achieved through a collaboration with the NEAMS programs. Through this collaborative effort, we were able to strongly decrease the computational time for the multiphysics microdepletion calculation (i.e., from 17.4 hours to 5.7 hours on 280 processors) in addition to simplifying the interface to generate isotopics spatial distribution utilizable by FATE and MELCOR. Future work, including the improvement of the current microscopic cross-sections' library and the simulation of an accident scenario at EOL, is also discussed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗