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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

A natural partitioning scheme for parallel simulation of multibody systems

A parallel partitioning scheme based on physical-coordinate variables is presented to systematically eliminate system constraint forces and yield the equations of motion of multibody dynamics systems in terms of their independent coordinates. Key features of the present scheme include an explicit determination of the independent coordinates, a parallel construction of the null space matrix of the constraint Jacobian matrix, an easy incorporation of the previously developed two-stage staggered solution procedure, and Schur complement based parallel preconditioned conjugate gradient numerical algorithm.

Chiou, J. C.↗
NASA NTRS1993

A natural partitioning scheme for parallel simulation of multibody systems

A parallel partitioning scheme based on physical-co-ordinate variables is presented to systematically eliminate system constraint forces and yield the equations of motion of multibody dynamics systems in terms of their independent coordinates. Key features of the present scheme include an explicit determination of the independent coordinates, a parallel construction of the null space matrix of the constraint Jacobian matrix, an easy incorporation of the previously developed two-stage staggered solution procedure and a Schur complement based parallel preconditioned conjugate gradient numerical algorithm.

Chiou, J. C.↗
NASA NTRS1995

Automatic selection of dynamic data partitioning schemes for distributed memory multicomputers

For distributed memory multicomputers such as the Intel Paragon, the IBM SP-2, the NCUBE/2, and the Thinking Machines CM-5, the quality of the data partitioning for a given application is crucial to obtaining high performance. This task has traditionally been the user's responsibility, but in recent years much effort has been directed to automating the selection of data partitioning schemes. Several researchers have proposed systems that are able to produce data distributions that remain in effect for the entire execution of an application. For complex programs, however, such static data distributions may be insufficient to obtain acceptable performance. The selection of distributions that dynamically change over the course of a program's execution adds another dimension to the data partitioning problem. In this paper, we present a technique that can be used to automatically determine which partitionings are most beneficial over specific sections of a program while taking into account the added overhead of performing redistribution. This system is being built as part of the PARADIGM (PARAllelizing compiler for DIstributed memory General-purpose Multicomputers) project at the University of Illinois. The complete system will provide a fully automated means to parallelize programs written in a serial programming model obtaining high performance on a wide range of distributed-memory multicomputers.

Palermo, Daniel J.↗
DOE OSTI2025

Periodic GFN1-xTB Tight Binding: A Generalized Ewald Partitioning Scheme for the Klopman–Ohno Function

A novel formulation is presented for the treatment of electrostatics in the periodic GFN1-xTB tight-binding model. Periodic GFN1-xTB is hindered by the functional form of the second-order electrostatics, which only recovers Coulombic behavior at large interatomic distances and lacks a closed-form solution for its Fourier transform. We address this by introducing a binomial expansion of the Klopman–Ohno function to partition short- and long-range interactions, enabling the use of a generalized Ewald summation for the solution of the electrostatic energy. This approach is general and is applicable to any damped potential of the form |R n + c| –m . Benchmarks on the X23 molecular crystal dataset and a range of prototypical bulk semiconductors demonstrate that this systematic treatment of the electrostatics eliminates unphysical behavior in the equation of state curves. In the bulk systems studied, we observe a mean absolute error in total energy of 35 meV/atom, comparable to the machine-learned universal force field, M3GNet, and sufficiently precise for structure relaxation. These results highlight the promising potential of GFN1-xTB as a universal tight-binding parametrization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Automatic partitioning of unstructured grids into connected components

This paper presents two partitioning schemes that guarantee connected components given a connected initial grid. Connected components are important for convergence of methods such as domain decomposition or multigrid. For many of the grids tested, the schemes produce partitions as good (in terms of number of cut edges) or better than spectral partitioning and require only modest computational resources. This paper describes the two schemes in detail and presents comparison results from a number of two and three dimensional unstructured grids.

Dagum, Leonardo↗
NASA NTRS1991

Compile-time estimation of communication costs in multicomputers

An important problem facing numerous research projects on parallelizing compilers for distributed memory machines is that of automatically determining a suitable data partitioning scheme for a program. Any strategy for automatic data partitioning needs a mechanism for estimating the performance of a program under a given partitioning scheme, the most crucial part of which involves determining the communication costs incurred by the program. A methodology is described for estimating the communication costs at compile-time as functions of the numbers of processors over which various arrays are distributed. A strategy is described along with its theoretical basis, for making program transformations that expose opportunities for combining of messages, leading to considerable savings in the communication costs. For certain loops with regular dependences, the compiler can detect the possibility of pipelining, and thus estimate communication costs more accurately than it could otherwise. These results are of great significance to any parallelization system supporting numeric applications on multicomputers. In particular, they lay down a framework for effective synthesis of communication on multicomputers from sequential program references.

Gupta, Manish↗
NASA NTRS1992

Automatic data partitioning on distributed memory multicomputers

Distributed-memory parallel computers are increasingly being used to provide high levels of performance for scientific applications. Unfortunately, such machines are not very easy to program. A number of research efforts seek to alleviate this problem by developing compilers that take over the task of generating communication. The communication overheads and the extent of parallelism exploited in the resulting target program are determined largely by the manner in which data is partitioned across different processors of the machine. Most of the compilers provide no assistance to the programmer in the crucial task of determining a good data partitioning scheme. A novel approach is presented, the constraints-based approach, to the problem of automatic data partitioning for numeric programs. In this approach, the compiler identifies some desirable requirements on the distribution of various arrays being referenced in each statement, based on performance considerations. These desirable requirements are referred to as constraints. For each constraint, the compiler determines a quality measure that captures its importance with respect to the performance of the program. The quality measure is obtained through static performance estimation, without actually generating the target data-parallel program with explicit communication. Each data distribution decision is taken by combining all the relevant constraints. The compiler attempts to resolve any conflicts between constraints such that the overall execution time of the parallel program is minimized. This approach has been implemented as part of a compiler called Paradigm, that accepts Fortran 77 programs, and specifies the partitioning scheme to be used for each array in the program. We have obtained results on some programs taken from the Linpack and Eispack libraries, and the Perfect Benchmarks. These results are quite promising, and demonstrate the feasibility of automatic data partitioning for a significant class of scientific application programs with regular computations.

Gupta, Manish↗
NASA NTRS2002

Graph Partitioning for Parallel Applications in Heterogeneous Grid Environments

The problem of partitioning irregular graphs and meshes for parallel computations on homogeneous systems has been extensively studied. However, these partitioning schemes fail when the target system architecture exhibits heterogeneity in resource characteristics. With the emergence of technologies such as the Grid, it is imperative to study the partitioning problem taking into consideration the differing capabilities of such distributed heterogeneous systems. In our model, the heterogeneous system consists of processors with varying processing power and an underlying non-uniform communication network. We present in this paper a novel multilevel partitioning scheme for irregular graphs and meshes, that takes into account issues pertinent to Grid computing environments. Our partitioning algorithm, called MiniMax, generates and maps partitions onto a heterogeneous system with the objective of minimizing the maximum execution time of the parallel distributed application. For experimental performance study, we have considered both a realistic mesh problem from NASA as well as synthetic workloads. Simulation results demonstrate that MiniMax generates high quality partitions for various classes of applications targeted for parallel execution in a distributed heterogeneous environment.

Bisws, Rupak↗
NASA NTRS2013

Impact of Surface Roughness and Soil Texture on Mineral Dust Emission Fluxes Modeling

Dust production models (DPM) used to estimate vertical fluxes of mineral dust aerosols over arid regions need accurate data on soil and surface properties. The Laboratoire Inter-Universitaire des Systemes Atmospheriques (LISA) data set was developed for Northern Africa, the Middle East, and East Asia. This regional data set was built through dedicated field campaigns and include, among others, the aerodynamic roughness length, the smooth roughness length of the erodible fraction of the surface, and the dry (undisturbed) soil size distribution. Recently, satellite-derived roughness length and high-resolution soil texture data sets at the global scale have emerged and provide the opportunity for the use of advanced schemes in global models. This paper analyzes the behavior of the ERS satellite-derived global roughness length and the State Soil Geographic data base-Food and Agriculture Organization of the United Nations (STATSGO-FAO) soil texture data set (based on wet techniques) using an advanced DPM in comparison to the LISA data set over Northern Africa and the Middle East. We explore the sensitivity of the drag partition scheme (a critical component of the DPM) and of the dust vertical fluxes (intensity and spatial patterns) to the roughness length and soil texture data sets. We also compare the use of the drag partition scheme to a widely used preferential source approach in global models. Idealized experiments with prescribed wind speeds show that the ERS and STATSGO-FAO data sets provide realistic spatial patterns of dust emission and friction velocity thresholds in the region. Finally, we evaluate a dust transport model for the period of March to July 2011 with observed aerosol optical depths from Aerosol Robotic Network sites. Results show that ERS and STATSGO-FAO provide realistic simulations in the region.

textures↗
NASA NTRS1989

Data traffic reduction schemes for Cholesky factorization on asynchronous multiprocessor systems

Communication requirements of Cholesky factorization of dense and sparse symmetric, positive definite matrices are analyzed. The communication requirement is characterized by the data traffic generated on multiprocessor systems with local and shared memory. Lower bound proofs are given to show that when the load is uniformly distributed the data traffic associated with factoring an n x n dense matrix using n to the alpha power (alpha less than or equal 2) processors is omega(n to the 2 + alpha/2 power). For n x n sparse matrices representing a square root of n x square root of n regular grid graph the data traffic is shown to be omega(n to the 1 + alpha/2 power), alpha less than or equal 1. Partitioning schemes that are variations of block assignment scheme are described and it is shown that the data traffic generated by these schemes are asymptotically optimal. The schemes allow efficient use of up to O(n to the 2nd power) processors in the dense case and up to O(n) processors in the sparse case before the total data traffic reaches the maximum value of O(n to the 3rd power) and O(n to the 3/2 power), respectively. It is shown that the block based partitioning schemes allow a better utilization of the data accessed from shared memory and thus reduce the data traffic than those based on column-wise wrap around assignment schemes.

Naik, Vijay K.↗
NASA NTRS1992

A performance study of sparse Cholesky factorization on INTEL iPSC/860

The problem of Cholesky factorization of a sparse matrix has been very well investigated on sequential machines. A number of efficient codes exist for factorizing large unstructured sparse matrices. However, there is a lack of such efficient codes on parallel machines in general, and distributed machines in particular. Some of the issues that are critical to the implementation of sparse Cholesky factorization on a distributed memory parallel machine are ordering, partitioning and mapping, load balancing, and ordering of various tasks within a processor. Here, we focus on the effect of various partitioning schemes on the performance of sparse Cholesky factorization on the Intel iPSC/860. Also, a new partitioning heuristic for structured as well as unstructured sparse matrices is proposed, and its performance is compared with other schemes.

Zubair, M.↗
DOE OSTI2026

pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field Analysis

We introduce pyEF, a software package for computing molecular electric fields, electrostatic interaction energies, and electrostatic potentials from quantum mechanical (QM) atom-centered multipole expansions with atom-wise decomposable contributions. We demonstrate the computational efficiency and accuracy of this QM-derived electric field evaluation tool through several tests. To assess the influence of the underlying QM method and charge partitioning scheme on these electrostatic quantities, we analyze over 250 configurations of an acetone solute molecule in five solvents of variable polarity. We find that electric field calculations are highly sensitive to the choice of charge partitioning method. Even among real-space charge schemes, acetone Stark tuning rates differ by up to a factor of 2. Benchmarking computed solvent dipole moments against experimental bulk values, we conclude that the CM5, ADCH, and Hirshfeld-I charge schemes most reliably capture solvent electrostatics and therefore provide a more faithful foundation for computing electric fields. When constructed from these real-space charges, electric fields are nearly insensitive to basis set size and monotonically increase in magnitude with higher Fock exchange. We also demonstrate efficient convergence of QM electrostatics when more distant molecules are represented solely by MM point charges, reducing computational overhead. Leveraging these findings, we demonstrate the use of pyEF to deduce environmental effects on a transition metal complex from a Ga 4 L 6 12– nanocage and quantify the dominant role of organic linkers in orchestrating electrostatic preorganization.

electric fields↗
DOE OSTI2025

Implications of reduced-complexity aerosol thermodynamics on organic aerosol mass concentration and composition over North America

Atmospheric organic aerosol (OA) mass concentrations can be affected by water uptake through its impact on the gas–particle partitioning of semi-volatile compounds. Current chemical transport models (CTMs) neglect this process. We have implemented the Binary Activity Thermodynamics model coupled to a volatility basis set partitioning scheme in the GEOS-Chem CTM, providing an efficient reduced-complexity OA model that predicts relative-humidity-dependent mixing and partitioning thermodynamics, while limiting the impact on computational efficiency. We provide a quantitative assessment of this water-sensitive OA treatment, focusing on a subdomain over North America. The updated OA scheme predicts a spatiotemporal mean enhancement in surface-level OA mass concentration of 145 % for January 2019 and 76 % for July 2019 compared to GEOS-Chem's most advanced OA scheme. The temporal mean surface-level OA organic mass concentration can increase by up to ∼590 % for January 2019 and ∼280 % for July 2019, with the greatest enhancements occurring over the ocean. The updated OA scheme also quantifies the OA-associated water content. The simulations show how different OA precursors and related OA surrogates contribute and respond to water uptake, including that due to changes in temperature and relative humidity over the diurnal cycle in selected winter and summer months. These results are independent of future CTM improvements involving updates to chemical reaction schemes and emission inventories. Our water-sensitive OA scheme allows for a better representation of the seasonal and regional variations in OA mass concentration in CTMs.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1990

Constraint treatment techniques and parallel algorithms for multibody dynamic analysis

Computational procedures for kinematic and dynamic analysis of three-dimensional multibody dynamic (MBD) systems are developed from the differential-algebraic equations (DAE's) viewpoint. Constraint violations during the time integration process are minimized and penalty constraint stabilization techniques and partitioning schemes are developed. The governing equations of motion, a two-stage staggered explicit-implicit numerical algorithm, are treated which takes advantage of a partitioned solution procedure. A robust and parallelizable integration algorithm is developed. This algorithm uses a two-stage staggered central difference algorithm to integrate the translational coordinates and the angular velocities. The angular orientations of bodies in MBD systems are then obtained by using an implicit algorithm via the kinematic relationship between Euler parameters and angular velocities. It is shown that the combination of the present solution procedures yields a computationally more accurate solution. To speed up the computational procedures, parallel implementation of the present constraint treatment techniques, the two-stage staggered explicit-implicit numerical algorithm was efficiently carried out. The DAE's and the constraint treatment techniques were transformed into arrowhead matrices to which Schur complement form was derived. By fully exploiting the sparse matrix structural analysis techniques, a parallel preconditioned conjugate gradient numerical algorithm is used to solve the systems equations written in Schur complement form. A software testbed was designed and implemented in both sequential and parallel computers. This testbed was used to demonstrate the robustness and efficiency of the constraint treatment techniques, the accuracy of the two-stage staggered explicit-implicit numerical algorithm, and the speed up of the Schur-complement-based parallel preconditioned conjugate gradient algorithm on a parallel computer.

Chiou, Jin-Chern↗
DOE OSTI2026

Many-Body Benchmark of Electronic Charge and Spin Densities for Li 1–x NiO 2

Accurate benchmarks are particularly important for highly correlated oxides as mean-field approximations often fail to describe the subtle balance of charge transfer and magnetism in these materials with an accuracy comparable to experimental needs. Here we present accurate diffusion Monte Carlo (DMC) results of the electronic charge and spin densities for the tunable highly correlated oxide Li 1–x NiO 2 for x = 0, 1/2, and 1. To enable quantitative comparisons, we introduce a robust density-partitioning scheme, extending Voronoi analysis to assign atomic charges from spatially noisy DMC densities. We then benchmark common approximations used in density functional theory (DFT). Comparison against DMC shows that r 2 SCAN delivers the most balanced performance across charge, spin, and radial density descriptors, nearly reproducing DMC results for LiNiO 2 and apical Ni sites in Li 0.5 NiO 2 . Hybrid functionals (PBE0, SCAN0) perform unexpectedly poorly, and PBE + U + V yields inconsistent trends between charge and spin densities. Therefore, the r 2 SCAN functional minimizes errors relative to DMC while capturing the variable valence of the Ni ion and also retaining the computational efficiency of DFT for large-scale simulations of the tunable structural and electronic phases of Li1−xNiO2. Our study highlights the importance of accurate benchmarking of the fundamental quantities involved in DFT to select appropriate DFT approximations in order to advance the predictive modeling of charge-transfer-driven phenomena in correlated electron systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Communication Lower Bounds and Optimal Algorithms for Symmetric Matrix Computations

In this article, we focus on the communication costs of three symmetric matrix computations: (i) multiplying a matrix with its transpose, known as a symmetric rank-k update (SYRK) (ii) adding the result of the multiplication of a matrix with the transpose of another matrix and the transpose of that result, known as a symmetric rank-2k update (SYR2K) (iii) performing matrix multiplication with a symmetric input matrix (SYMM). All three computations appear in the Level 3 Basic Linear Algebra Subroutines (BLAS) and have wide use in applications involving symmetric matrices. We establish communication lower bounds for these kernels using sequential and distributed-memory parallel computational models, and we show that our bounds are tight by presenting communication-optimal algorithms for each setting. Our lower bound proofs rely on applying a geometric inequality for symmetric computations and analytically solving constrained nonlinear optimization problems. As a result, the symmetric matrix and its corresponding computations are accessed and performed according to a triangular block partitioning scheme in the optimal algorithms.

Al Daas, Hussam [Rutherford Appleton Laboratory, D↗
NASA NTRS1976

NASA-Ames three-dimensional potential flow analysis system (POTFAN) equation solver code (SOLN) version 1

A computer program known as SOLN was developed as an independent segment of the NASA-Ames three-dimensional potential flow analysis systems of linear algebraic equations. Methods used include: LU decomposition, Householder's method, a partitioning scheme, and a block successive relaxation method. Due to the independent modular nature of the program, it may be used by itself and not necessarily in conjunction with other segments of the POTFAN system.

Davis, J. E.↗