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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 73 records · Page 4

VeloxChem: A Python-driven density-functional theory program for spectroscopy simulations in high-performance computing environments

An open-source program named VeloxChem has been developed for the calculation of electronic real and complex linear response functions at the levels of Hartree–Fock and Kohn–Sham density functional theories. With an object-oriented program structure written in a Python/C++ layered fashion, VeloxChem enables time-efficient prototyping of novel scientific approaches without sacrificing computational efficiency, so that molecular systems involving up to and beyond 500 second-row atoms (or some 10,000 contracted and in part diffuse Gaussian basis functions) can be routinely addressed. In addition, VeloxChem is equipped with a polarizable embedding scheme for the treatment of the classical electrostatic interactions with an environment that in turn is modeled by atomic site charges and polarizabilities. The underlying hybrid message passing interface (MPI)/open multiprocessing (OpenMP) parallelization scheme makes VeloxChem suitable for execution in high-performance computing cluster environments, showing even slightly beyond linear scaling for the Fock matrix construction with use of up to 16,384 central processing unit (CPU) cores. An efficient—with respect to convergence rate and overall computational cost—multifrequency/gradient complex linear response equation solver enables calculations not only of conventional spectra, such as visible/ultraviolet/X-ray electronic absorption and circular dichroism spectra, but also time-resolved linear response signals as due to ultra-short weak laser pulses.

97 MATHEMATICS AND COMPUTING↗

Computational structural mechanics for engine structures

The computational structural mechanics (CSM) program at Lewis encompasses the formulation and solution of structural mechanics problems and the development of integrated software systems to computationally simulate the performance, durability, and life of engine structures. It is structured to supplement, complement, and, whenever possible, replace costly experimental efforts. Specific objectives are to investigate unique advantages of parallel and multiprocessing for reformulating and solving structural mechanics and formulating and solving multidisciplinary mechanics and to develop integrated structural system computational simulators for predicting structural performance, evaluating newly developed methods, and identifying and prioritizing improved or missing methods.

Chamis, Christos C.↗

Computational structural mechanics for engine structures

The computational structural mechanics (CSM) program at Lewis encompasses the formulation and solution of structural mechanics problems and the development of integrated software systems to computationally simulate the performance, durability, and life of engine structures. It is structured to supplement, complement, and, whenever possible, replace costly experimental efforts. Specific objectives are to investigate unique advantages of parallel and multiprocessing for reformulating and solving structural mechanics and formulating and solving multidisciplinary mechanics and to develop integrated structural system computational simulators for predicting structural performance, evaluating newly developed methods, and identifying and prioritizing improved or missing methods.

Chamis, Christos C.↗

A generalized reconstruction framework for unconventional PET systems

Purpose: Quantitative estimation of the radionuclide activity concentration in positron emission tomography (PET) requires precise modeling of PET physics. The authors are focused on designing unconventional PET geometries for specific applications. This work reports the creation of a generalized reconstruction framework, capable of reconstructing tomographic PET data for systems that use right cuboidal detector elements positioned at arbitrary geometry using a regular Cartesian grid of image voxels. Methods: The authors report on a variety of design choices and optimization for the creation of the generalized framework. The image reconstruction algorithm is maximum likelihood-expectation–maximization. System geometry can be specified using a simple script. Given the geometry, a symmetry seeking algorithm finds existing symmetry in the geometry with respect to the image grid to improve the memory usage/speed. Normalization is approached from a geometry independent perspective. The system matrix is computed using the Siddon’s algorithm and subcrystal approach. The program is parallelized through open multiprocessing and message passing interface libraries. A wide variety of systems can be modeled using the framework. This is made possible by modeling the underlying physics and data correction, while generalizing the geometry dependent features. Results: Application of the framework for three novel PET systems, each designed for a specific application, is presented to demonstrate the robustness of the framework in modeling PET systems of unconventional geometry. Three PET systems of unconventional geometry are studied. (1) Virtual-pinhole half-ring insert integrated into Biograph-40: although the insert device improves image quality over conventional whole-body scanner, the image quality varies depending on the position of the insert and the object. (2) Virtual-pinhole flat-panel insert integrated into Biograph-40: preliminary results from an investigation into a modular flat-panel insert are presented. (3) Plant PET system: a reconfigurable PET system for imaging plants, with resolution of greater than 3.3 mm, is shown. Using the automated symmetry seeking algorithm, the authors achieved a compression ratio of the storage and memory requirement by a factor of approximately 50 for the half-ring and flat-panel systems. For plant PET system, the compression ratio is approximately five. The ratio depends on the level of symmetry that exists in different geometries. Conclusions: This work brings the field closer to arbitrary geometry reconstruction. A generalized reconstruction framework can be used to validate multiple hypotheses and the effort required to investigate each system is reduced. Memory usage/speed can be improved with certain optimizations.

60 APPLIED LIFE SCIENCES↗

Augmenting Parametric Optimal Ascent Trajectory Modeling with Graph Theory

It has been well documented that decisions made in the early stages of Conceptual and Pre-Conceptual design commit up to 80% of total Life-Cycle Cost (LCC) while engineers know the least about the product they are designing [1]. Once within Preliminary and Detailed design however, making changes to the design becomes far more difficult to enact in both cost and schedule. Primarily this has been due to a lack of detailed data usually uncovered later during the Preliminary and Detailed design phases. In our current budget-constrained environment, making decisions within Conceptual and Pre-Conceptual design which minimize LCC while meeting requirements is paramount to a program's success. Within the arena of launch vehicle design, optimizing the ascent trajectory is critical for minimizing the costs present within such concerns as propellant, aerodynamic, aeroheating, and acceleration loads while meeting requirements such as payload delivered to a desired orbit. In order to optimize the vehicle design its constraints and requirements must be known, however as the design cycle proceeds it is all but inevitable that the conditions will change. Upon that change, the previously optimized trajectory may no longer be optimal, or meet design requirements. The current paradigm for adjusting to these updates is generating point solutions for every change in the design's requirements [2]. This can be a tedious, time-consuming task as changes in virtually any piece of a launch vehicle's design can have a disproportionately large effect on the ascent trajectory, as the solution space of the trajectory optimization problem is both non-linear and multimodal [3]. In addition, an industry standard tool, Program to Optimize Simulated Trajectories (POST), requires an expert analyst to produce simulated trajectories that are feasible and optimal [4]. In a previous publication the authors presented a method for combatting these challenges [5]. In order to bring more detailed information into Conceptual and Pre-Conceptual design, knowledge of the effects originating from changes to the vehicle must be calculated. In order to do this, a model capable of quantitatively describing any vehicle within the entire design space under consideration must be constructed. This model must be based upon analysis of acceptable fidelity, which in this work comes from POST. Design space interrogation can be achieved with surrogate modeling, a parametric, polynomial equation representing a tool. A surrogate model must be informed by data from the tool with enough points to represent the solution space for the chosen number of variables with an acceptable level of error. Therefore, Design Of Experiments (DOE) is used to select points within the design space to maximize information gained on the design space while minimizing number of data points required. To represent a design space with a non-trivial number of variable parameters the number of points required still represent an amount of work which would take an inordinate amount of time via the current paradigm of manual analysis, and so an automated method was developed. The best practices of expert trajectory analysts working within NASA Marshall's Advanced Concepts Office (ACO) were implemented within a tool called multiPOST. These practices include how to use the output data from a previous run of POST to inform the next, determining whether a trajectory solution is feasible from a real-world perspective, and how to handle program execution errors. The tool was then augmented with multiprocessing capability to enable analysis on multiple trajectories simultaneously, allowing throughput to scale with available computational resources. In this update to the previous work the authors discuss issues with the method and solutions.

Patrick D Dees↗

Performance analysis of distributed symmetric sparse matrix vector multiplication algorithm for multi-core architectures

In this article, sparse matrix vector multiply (SpMVM) is an important kernel that frequently arises in high performance computing applications. Due to its low arithmetic intensity, several approaches have been proposed in literature to improve its scalability and efficiency in large scale computations. In this paper, our target systems are high end multi-core architectures and we use messaging passing interface + open multiprocessing hybrid programming model for parallelism. We analyze the performance of recently proposed implementation of the distributed symmetric SpMVM, originally developed for large sparse symmetric matrices arising in ab initio nuclear structure calculations. We also study important features of this implementation and compare with previously reported implementations that do not exploit underlying symmetry. Our SpMVM implementations leverage the hybrid paradigm to efficiently overlap expensive communications with computations. Our main comparison criterion is the "CPU core hours" metric, which is the main measure of resource usage on supercomputers. We analyze the effects of topology-aware mapping heuristic using simplified network load model. Furthermore, we have tested the different SpMVM implementations on two large clusters with 3D Torus and Dragonfly topology. Our results show that the distributed SpMVM implementation that exploits matrix symmetry and hides communication yields the best value for the "CPU core hours" metric and significantly reduces data movement overheads.

97 MATHEMATICS AND COMPUTING↗

Multi-grid domain decomposition approach for solution of Navier-Stokes equations in primitive variable form

The new multigrid (or adaptive) pseudospectral element method was carried out for the solution of incompressible flow in terms of primitive variable formulation. The desired features of the proposed method include the following: (1) the ability to treat complex geometry; (2) high resolution adapted in the interesting areas; (3) requires minimal working space; and (4) effective in a multiprocessing environment. The approach for flow problems, complex geometry or not, is to first divide the computational domain into a number of fine-grid and coarse-grid subdomains with the inter-overlapping area. Next, it is necessary to implement the Schwarz alternating procedure (SAP) to exchange the data among subdomains, where the coarse-grid correction is used to remove the high frequency error that occurs when the data interpolation from the fine-grid subdomain to the coarse-grid subdomain is conducted. The strategy behind the coarse-grid correction is to adopt the operator of the divergence of the velocity field, which intrinsically links the pressure equation, into this process. The solution of each subdomain can be efficiently solved by the direct (or iterative) eigenfunction expansion technique with the least storage requirement, i.e. O(N(exp 3)) in 3-D and O(N(exp 2)) in 2-D. Numerical results of both driven cavity and jet flow will be presented in the paper to account for the versatility of the proposed method.

Ku, Hwar-Ching↗

Multiprocessing the Sieve of Eratosthenes

The Sieve of Eratosthenes for finding prime numbers in recent years has seen much use as a benchmark algorithm for serial computers while its intrinsically parallel nature has gone largely unnoticed. The implementation of a parallel version of this algorithm for a real parallel computer, the Flex/32, is described and its performance discussed. It is shown that the algorithm is sensitive to several fundamental performance parameters of parallel machines, such as spawning time, signaling time, memory access, and overhead of process switching. Because of the nature of the algorithm, it is impossible to get any speedup beyond 4 or 5 processors unless some form of dynamic load balancing is employed. We describe the performance of our algorithm with and without load balancing and compare it with theoretical lower bounds and simulated results. It is straightforward to understand this algorithm and to check the final results. However, its efficient implementation on a real parallel machine requires thoughtful design, especially if dynamic load balancing is desired. The fundamental operations required by the algorithm are very simple: this means that the slightest overhead appears prominently in performance data. The Sieve thus serves not only as a very severe test of the capabilities of a parallel processor but is also an interesting challenge for the programmer.

Bokhari, S.↗

Multiphase Modeling of Geologic Carbon Sequestration in Saline Aquifers

Abstract Geologic carbon sequestration ( GCS ) is being considered as a climate change mitigation option in many future energy scenarios. Mathematical modeling is routinely used to predict subsurface CO 2 and resident brine migration for the design of injection operations, to demonstrate the permanence of CO 2 storage, and to show that other subsurface resources will not be degraded. Many processes impact the migration of CO 2 and brine, including multiphase flow dynamics, geochemistry, and geomechanics, along with the spatial distribution of parameters such as porosity and permeability. In this article, we review a set of multiphase modeling approaches with different levels of conceptual complexity that have been used to model GCS . Model complexity ranges from coupled multiprocess models to simplified vertical equilibrium (VE) models and macroscopic invasion percolation models. The goal of this article is to give a framework of conceptual model complexity, and to show the types of modeling approaches that have been used to address specific GCS questions. Application of the modeling approaches is shown using five ongoing or proposed CO 2 injection sites. For the selected sites, the majority of GCS models follow a simplified multiphase approach, especially for questions related to injection and local‐scale heterogeneity. Coupled multiprocess models are only applied in one case where geomechanics have a strong impact on the flow. Owing to their computational efficiency, VE models tend to be applied at large scales. A macroscopic invasion percolation approach was used to predict the CO 2 migration at one site to examine details of CO 2 migration under the caprock.

Bandilla, Karl W.↗

Parallel interior-point solver for block-structured nonlinear programs on SIMD/GPU architectures

Here, we investigate how to port the standard interior-point method to new exascale architectures for block-structured nonlinear programs with state equations. Computationally, we decompose the interior-point algorithm into two successive operations: the evaluation of the derivatives and the solution of the associated Karush-Kuhn-Tucker (KKT) linear system. Our method accelerates both operations using two levels of parallelism. First, we distribute the computations on multiple processes using coarse parallelism. Second, each process uses SIMD/GPU accelerators locally to accelerate the operations using fine-grained parallelism. The KKT system is reduced by eliminating the inequalities and the state variables from the corresponding equations. We demonstrate our method's capability on the supercomputer Polaris, a testbed for the future exascale Aurora system. Each node is equipped with four GPUs, a setup amenable to our two-level approach. Our experiments on the stochastic optimal power flow problem show that the reduction method is 50x faster than the sparse linear solver HSL MA57 running in serial on the CPU, and 6x faster than Pardiso running in parallel on CPU on the same number of processes.

97 MATHEMATICS AND COMPUTING↗

Distributed execution of recovery blocks - An approach for uniform treatment of hardware and software faults in real-time applications

The concept of distributed execution of recovery blocks is examined as an approach for uniform treatment of hardware and software faults. A useful characteristic of the approach is the relatively small time cost it requires. The approach is thus suitable for incorporation into real-time computer systems. A specific formulation of the approach that is aimed at minimizing the recovery time is presented, called the distributed recovery block (DRB) scheme. The DRB scheme is capable of effecting forward recovery while handling both hardware and software faults in a uniform manner. An approach to incorporating the capability for multiprocessing scheme is also discussed. Two experiments aimed at testing the execution efficiency of the scheme in real-time applications have been conducted on two different multimicrocomputer networks. The results clearly indicate the feasibility of achieving tolerance of hardware and software faults in a broad range of real-time computer systems by use of the schemes for distributed execution of recovery blocks.

Kim, K. H.↗

Integrated testing and verification system for research flight software design document

The NASA Langley Research Center is developing the MUST (Multipurpose User-oriented Software Technology) program to cut the cost of producing research flight software through a system of software support tools. The HAL/S language is the primary subject of the design. Boeing Computer Services Company (BCS) has designed an integrated verification and testing capability as part of MUST. Documentation, verification and test options are provided with special attention on real time, multiprocessing issues. The needs of the entire software production cycle have been considered, with effective management and reduced lifecycle costs as foremost goals. Capabilities have been included in the design for static detection of data flow anomalies involving communicating concurrent processes. Some types of ill formed process synchronization and deadlock also are detected statically.

Taylor, R. N.↗

Model-based vision for space applications

This paper describes a method for tracking moving image features by combining spatial and temporal edge information with model based feature information. The algorithm updates the two-dimensional position of object features by correlating predicted model features with current image data. The results of the correlation process are used to compute an updated model. The algorithm makes use of a high temporal sampling rate with respect to spatial changes of the image features and operates in a real-time multiprocessing environment. Preliminary results demonstrate successful tracking for image feature velocities between 1.1 and 4.5 pixels every image frame. This work has applications for docking, assembly, retrieval of floating objects and a host of other space-related tasks.

Chaconas, Karen↗

Error recovery in shared memory multiprocessors using private caches

The problem of recovering from processor transient faults in shared memory multiprocesses systems is examined. A user-transparent checkpointing and recovery scheme using private caches is presented. Processes can recover from errors due to faulty processors by restarting from the checkpointed computation state. Implementation techniques using checkpoint identifiers and recovery stacks are examined as a means of reducing performance degradation in processor utilization during normal execution. This cache-based checkpointing technique prevents rollback propagation, provides rapid recovery, and can be integrated into standard cache coherence protocols. An analytical model is used to estimate the relative performance of the scheme during normal execution. Extensions to take error latency into account are presented.

Wu, Kun-Lung↗

Framework for Multi Layer Control in Python (FMLC) v1.0

This package is developed as a backend for multi-layer and multi-time domain controller. One example are controller based on [Model Predictive Control] (MPC) where different modules with different time constants have to be coordinated to allow optimal control. In a simple example, the Weather Forecast must be acquired and processed, the MPC is computed, and finally the control is applied. All these modules typically run on the same time step (Time step: 5 minutes), but are different instances within the framework. The framework allows parallelization using the `multiprocessing` module. However, another real-time controller (Time step: 1 second) must be applied to react on instant system disturbances beyond the MPC time step. Last, a supervisory MPC controller (Time step: 1 hour) might be added to ensure global optimality.

Gehbauer, Christoph↗

Parallelization of NAS Benchmarks for Shared Memory Multiprocessors

This paper presents our experiences of parallelizing the sequential implementation of NAS benchmarks using compiler directives on SGI Origin2000 distributed shared memory (DSM) system. Porting existing applications to new high performance parallel and distributed computing platforms is a challenging task. Ideally, a user develops a sequential version of the application, leaving the task of porting to new generations of high performance computing systems to parallelization tools and compilers. Due to the simplicity of programming shared-memory multiprocessors, compiler developers have provided various facilities to allow the users to exploit parallelism. Native compilers on SGI Origin2000 support multiprocessing directives to allow users to exploit loop-level parallelism in their programs. Additionally, supporting tools can accomplish this process automatically and present the results of parallelization to the users. We experimented with these compiler directives and supporting tools by parallelizing sequential implementation of NAS benchmarks. Results reported in this paper indicate that with minimal effort, the performance gain is comparable with the hand-parallelized, carefully optimized, message-passing implementations of the same benchmarks.

Waheed, Abdul↗