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At least 199 records · Page 11

All sources NASA NTRS DOE OSTI

DOE OSTI2026

Multi-task Parallelism for Robust Pre-training of Graph Foundation Models on Multi-source, Multi-fidelity Atomistic Modeling Data

Graph foundation models using graph neural networks promise sustainable, efficient atomistic modeling. To tackle challenges of processing multi-source, multi-fidelity data during pre-training, recent studies employ multi-task learning, in which shared message passing layers initially process input atomistic structures regardless of source, then route them to multiple decoding heads that predict data-specific outputs. This approach stabilizes pre-training and enhances a model’s transferability to unexplored chemical regions. Preliminary results on approximately four million structures are encouraging, yet questions remain about generalizability to larger, more diverse datasets and scalability on supercomputers. We propose a multi-task parallelism method that distributes each head across computing resources with GPU acceleration. Implemented in the open-source HydraGNN architecture, our method was trained on over 24 million structures from five datasets and tested on the Perlmutter, Aurora, and Frontier supercomputers, demonstrating efficient scaling on all three highly heterogeneous super-computing architectures.

Lupo Pasini, Massimiliano [ORNL] (ORCID:0000000249↗

DOE OSTI2024

AGS-GNN: Attribute-guided Sampling for Graph Neural Networks

We propose AGS-GNN, a novel attribute-guided sampling algorithm for Graph Neural Networks (GNNs) that exploits node features and connectivity structure of a graph while simultaneously adapting for both homophily and heterophily in graphs. (In homophilic graphs vertices of the same class are more likely to be connected, and vertices of different classes tend to be linked in heterophilic graphs.) While GNNs have been successfully applied to homophilic graphs, their application to heterophilic graphs remains challenging. The best-performing GNNs for heterophilic graphs do not fit the sampling paradigm, suffer high computational costs, and are not inductive. We employ samplers based on feature-similarity and feature-diversity to select subsets of neighbors for a node, and adaptively capture information from homophilic and heterophilic neighborhoods using dual channels. Currently, AGS-GNN is the only algorithm that we know of that explicitly controls homophily in the sampled subgraph through similar and diverse neighborhood samples. For diverse neighborhood sampling, we employ submodularity, which was not used in this context prior to our work. The sampling distribution is pre-computed and highly parallel, achieving the desired scalability. Using an extensive dataset consisting of 35 small (<=100K nodes) and large (>100K nodes) homophilic and heterophilic graphs, we demonstrate the superiority of AGS-GNN compare to the current approaches in the literature. AGS-GNN achieves comparable test accuracy to the best-performing heterophilic GNNs, even outperforming methods using the entire graph for node classification. AGS-GNN also converges faster compared to methods that sample neighborhoods randomly, and can be incorporated into existing GNN models that employ node or graph sampling.

artificial intelligence↗

NASA NTRS1993

A parallel implementation of a multisensor feature-based range-estimation method

There are many proposed vision based methods to perform obstacle detection and avoidance for autonomous or semi-autonomous vehicles. All methods, however, will require very high processing rates to achieve real time performance. A system capable of supporting autonomous helicopter navigation will need to extract obstacle information from imagery at rates varying from ten frames per second to thirty or more frames per second depending on the vehicle speed. Such a system will need to sustain billions of operations per second. To reach such high processing rates using current technology, a parallel implementation of the obstacle detection/ranging method is required. This paper describes an efficient and flexible parallel implementation of a multisensor feature-based range-estimation algorithm, targeted for helicopter flight, realized on both a distributed-memory and shared-memory parallel computer.

Suorsa, Raymond E.↗

NASA NTRS1993

The ParaScope parallel programming environment

The ParaScope parallel programming environment, developed to support scientific programming of shared-memory multiprocessors, includes a collection of tools that use global program analysis to help users develop and debug parallel programs. This paper focuses on ParaScope's compilation system, its parallel program editor, and its parallel debugging system. The compilation system extends the traditional single-procedure compiler by providing a mechanism for managing the compilation of complete programs. Thus, ParaScope can support both traditional single-procedure optimization and optimization across procedure boundaries. The ParaScope editor brings both compiler analysis and user expertise to bear on program parallelization. It assists the knowledgeable user by displaying and managing analysis and by providing a variety of interactive program transformations that are effective in exposing parallelism. The debugging system detects and reports timing-dependent errors, called data races, in execution of parallel programs. The system combines static analysis, program instrumentation, and run-time reporting to provide a mechanical system for isolating errors in parallel program executions. Finally, we describe a new project to extend ParaScope to support programming in FORTRAN D, a machine-independent parallel programming language intended for use with both distributed-memory and shared-memory parallel computers.

Cooper, Keith D.↗

NASA NTRS1993

A parallel implementation of a multisensor feature-based range-estimation method

Suorsa, Raymond E.↗

NASA NTRS1997

An Efficient Multiblock Method for Aerodynamic Analysis and Design on Distributed Memory Systems

The work presented in this paper describes the application of a multiblock gridding strategy to the solution of aerodynamic design optimization problems involving complex configurations. The design process is parallelized using the MPI (Message Passing Interface) Standard such that it can be efficiently run on a variety of distributed memory systems ranging from traditional parallel computers to networks of workstations. Substantial improvements to the parallel performance of the baseline method are presented, with particular attention to their impact on the scalability of the program as a function of the mesh size. Drag minimization calculations at a fixed coefficient of lift are presented for a business jet configuration that includes the wing, body, pylon, aft-mounted nacelle, and vertical and horizontal tails. An aerodynamic design optimization is performed with both the Euler and Reynolds Averaged Navier-Stokes (RANS) equations governing the flow solution and the results are compared. These sample calculations establish the feasibility of efficient aerodynamic optimization of complete aircraft configurations using the RANS equations as the flow model. There still exists, however, the need for detailed studies of the importance of a true viscous adjoint method which holds the promise of tackling the minimization of not only the wave and induced components of drag, but also the viscous drag.

Reuther, James↗

NASA NTRS1998

Incorporating Parallel Computing into the Goddard Earth Observing System Data Assimilation System (GEOS DAS)

Atmospheric data assimilation is a method of combining actual observations with model forecasts to produce a more accurate description of the earth system than the observations or forecast alone can provide. The output of data assimilation, sometimes called the analysis, are regular, gridded datasets of observed and unobserved variables. Analysis plays a key role in numerical weather prediction and is becoming increasingly important for climate research. These applications, and the need for timely validation of scientific enhancements to the data assimilation system pose computational demands that are best met by distributed parallel software. The mission of the NASA Data Assimilation Office (DAO) is to provide datasets for climate research and to support NASA satellite and aircraft missions. The system used to create these datasets is the Goddard Earth Observing System Data Assimilation System (GEOS DAS). The core components of the the GEOS DAS are: the GEOS General Circulation Model (GCM), the Physical-space Statistical Analysis System (PSAS), the Observer, the on-line Quality Control (QC) system, the Coupler (which feeds analysis increments back to the GCM), and an I/O package for processing the large amounts of data the system produces (which will be described in another presentation in this session). The discussion will center on the following issues: the computational complexity for the whole GEOS DAS, assessment of the performance of the individual elements of GEOS DAS, and parallelization strategy for some of the components of the system.

Larson, Jay W.↗

NASA NTRS1999

Parallelization of the Physical-Space Statistical Analysis System (PSAS)

Atmospheric data assimilation is a method of combining observations with model forecasts to produce a more accurate description of the atmosphere than the observations or forecast alone can provide. Data assimilation plays an increasingly important role in the study of climate and atmospheric chemistry. The NASA Data Assimilation Office (DAO) has developed the Goddard Earth Observing System Data Assimilation System (GEOS DAS) to create assimilated datasets. The core computational components of the GEOS DAS include the GEOS General Circulation Model (GCM) and the Physical-space Statistical Analysis System (PSAS). The need for timely validation of scientific enhancements to the data assimilation system poses computational demands that are best met by distributed parallel software. PSAS is implemented in Fortran 90 using object-based design principles. The analysis portions of the code solve two equations. The first of these is the "innovation" equation, which is solved on the unstructured observation grid using a preconditioned conjugate gradient (CG) method. The "analysis" equation is a transformation from the observation grid back to a structured grid, and is solved by a direct matrix-vector multiplication. Use of a factored-operator formulation reduces the computational complexity of both the CG solver and the matrix-vector multiplication, rendering the matrix-vector multiplications as a successive product of operators on a vector. Sparsity is introduced to these operators by partitioning the observations using an icosahedral decomposition scheme. PSAS builds a large (approx. 128MB) run-time database of parameters used in the calculation of these operators. Implementing a message passing parallel computing paradigm into an existing yet developing computational system as complex as PSAS is nontrivial. One of the technical challenges is balancing the requirements for computational reproducibility with the need for high performance. The problem of computational reproducibility is well known in the parallel computing community. It is a requirement that the parallel code perform calculations in a fashion that will yield identical results on different configurations of processing elements on the same platform. In some cases this problem can be solved by sacrificing performance. Meeting this requirement and still achieving high performance is very difficult. Topics to be discussed include: current PSAS design and parallelization strategy; reproducibility issues; load balance vs. database memory demands, possible solutions to these problems.

Larson, J. W.↗

DOE OSTI2022

Spectral quadrature for the first principles study of crystal defects: Application to magnesium

In this work, we present an accurate and efficient finite-difference formulation and parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT) for non periodic systems embedded in a bulk environment. Specifically, employing non-local pseudopotentials, local reformulation of electrostatics, and truncation of the spatial Kohn-Sham Hamiltonian, and the Linear Scaling Spectral Quadrature method to solve for the pointwise electronic fields in real-space and the non-local component of the atomic force, we develop a parallel finite difference framework suitable for distributed memory computing architectures to simulate non-periodic systems embedded in a bulk environment. Choosing examples from magnesium-aluminum alloys, we first demonstrate the convergence of energies and forces with respect to spectral quadrature polynomial order, and the width of the spatially truncated Hamiltonian. Next, we demonstrate the parallel scaling of our framework, and show that the computation time and memory scale linearly with respect to the number of atoms. Next, we use the developed framework to simulate isolated point defects and their interactions in magnesium-aluminum alloys. Our findings conclude that the binding energies of divacancies, Al solute-vacancy and two Al solute atoms are anisotropic and are dependent on cell size. Furthermore, the binding is favorable in all three cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1990

Adaptive domain decomposition for Monte Carlo simulations on parallel processors

A method is described for performing direct simulation Monte Carlo (DSMC) calculations on parallel processors using adaptive domain decomposition to distribute the computational work load. The method has been implemented on a commercially available hypercube and benchmark results are presented which show the performance of the method relative to current supercomputers. The problems studied were simulations of equilibrium conditions in a closed, stationary box, a two-dimensional vortex flow, and the hypersonic, rarefield flow in a two-dimensional channel. For these problems, the parallel DSMC method ran 5 to 13 times faster than on a single processor of a Cray-2. The adaptive decomposition method worked well in uniformly distributing the computational work over an arbitrary number of processors and reduced the average computational time by over a factor of two in certain cases.

Wilmoth, Richard G.↗

NASA NTRS1991

Adaptive domain decomposition for Monte Carlo simulations on parallel processors

A method is described for performing direct simulation Monte Carlo (DSMC) calculations on parallel processors using adaptive domain decomposition to distribute the computational work load. The method has been implemented on a commercially available hypercube and benchmark results are presented which show the performance of the method relative to current supercomputers. The problems studied were simulations of equilibrium conditions in a closed, stationary box, a two-dimensional vortex flow, and the hypersonic, rarefied flow in a two-dimensional channel. For these problems, the parallel DSMC method ran 5 to 13 times faster than on a single processor of a Cray-2. The adaptive decomposition method worked well in uniformly distributing the computational work over an arbitrary number of processors and reduced the average computational time by over a factor of two in certain cases.

Wilmoth, Richard G.↗

NASA NTRS1988

Distributed computation of graphics primitives on a transputer network

A method is developed for distributing the computation of graphics primitives on a parallel processing network. Off-the-shelf transputer boards are used to perform the graphics transformations and scan-conversion tasks that would normally be assigned to a single transputer based display processor. Each node in the network performs a single graphics primitive computation. Frequently requested tasks can be duplicated on several nodes. The results indicate that the current distribution of commands on the graphics network shows a performance degradation when compared to the graphics display board alone. A change to more computation per node for every communication (perform more complex tasks on each node) may cause the desired increase in throughput.

Ellis, Graham K.↗

DOE OSTI2024

CG-Kit: Code Generation Toolkit for performant and maintainable variants of source code applied to Flash-X hydrodynamics simulations

CG-Kit is a new Code Generation tool-Kit that we have developed as a part of the solution for portability and maintainability for multiphysics computing applications. The development of CG-Kit is rooted in the urgent need created by the shifting landscape of high-performance computing platforms and the algorithmic complexities of a particular large-scale multiphysics application: Flash-X. To efficiently use computing resources on a heterogeneous node, an application must have a map of computation to resources and a mechanism to move the data and computation to the resources according to the map. Most existing performance portability solutions are focussed on abstracting the expression of computations so that a unified source code can be specialized to run on different resources. However, such an approach is insufficient for a code like Flash-X, which has a multitude of code components that can be assembled in various permutations and combinations to form different instances of applications. Similar challenges apply to any code that has composability, where a single specified way of apportioning work among devices may not be optimal. Additionally, use cases arise where the optimal control flow of computation may differ for different devices while the underlying numerics remain identical. This combination leads to unique challenges including handling an existing large code base in Fortran and/or C/C++, subdivision of code into a great variety of units supporting a wide range of physics and numerical methods, different parallelization techniques for distributed and shared memory systems and accelerator devices, and heterogeneity of computing platforms requiring coexisting variants of parallel algorithms. All of these challenges demand that scientific software developers apply existing knowledge about domain applications, algorithms, and computing platforms to determine custom abstractions and granularity for code generation. There is a critical lack of tools to tackle those problems. CG-Kit is designed to fill this gap by providing a user with the ability to express their desired control flow and computation-to-resource map in the form a pseudocode-like recipe. It consists of standalone tools that can be combined into highly specific and, we argue, highly effective portability and maintainability toolchains. Here we present the design of our new tools: parametrized source trees, control flow graphs, and recipes. The tools are implemented in Python. They are agnostic to the programming language of the source code targeted for code generation. In conclusion, we demonstrate the capabilities of the toolkit with two examples, first, multithreaded variants of the basic AXPY operation, and second, variants of parallel algorithms within a hydrodynamics solver, called Spark, from Flash-X that operates on block-structured adaptive meshes.

Algorithmic portability↗

NASA NTRS1997

Parallel Proximity Detection for Computer Simulation

The present invention discloses a system for performing proximity detection in computer simulations on parallel processing architectures utilizing a distribution list which includes movers and sensor coverages which check in and out of grids. Each mover maintains a list of sensors that detect the mover's motion as the mover and sensor coverages check in and out of the grids. Fuzzy grids are includes by fuzzy resolution parameters to allow movers and sensor coverages to check in and out of grids without computing exact grid crossings. The movers check in and out of grids while moving sensors periodically inform the grids of their coverage. In addition, a lookahead function is also included for providing a generalized capability without making any limiting assumptions about the particular application to which it is applied. The lookahead function is initiated so that risk-free synchronization strategies never roll back grid events. The lookahead function adds fixed delays as events are scheduled for objects on other nodes.

Steinman, Jeffrey S.↗

NASA NTRS1998

Parallel Proximity Detection for Computer Simulations

The present invention discloses a system for performing proximity detection in computer simulations on parallel processing architectures utilizing a distribution list which includes movers and sensor coverages which check in and out of grids. Each mover maintains a list of sensors that detect the mover's motion as the mover and sensor coverages check in and out of the grids. Fuzzy grids are included by fuzzy resolution parameters to allow movers and sensor coverages to check in and out of grids without computing exact grid crossings. The movers check in and out of grids while moving sensors periodically inform the grids of their coverage. In addition, a lookahead function is also included for providing a generalized capability without making any limiting assumptions about the particular application to which it is applied. The lookahead function is initiated so that risk-free synchronization strategies never roll back grid events. The lookahead function adds fixed delays as events are scheduled for objects on other nodes.

Steinman, Jeffrey S.↗

DOE OSTI2022

EQC: Ensembled Quantum Computing for Variational Quantum Algorithms

Variational quantum algorithms (VQA), which are comprised of a classical optimizer and a parameterized quantum circuit, emerges as one of the most promising approaches of harvesting quantum power in the noisy-intermediate-scale-quantum (NISQ) era. However, the deployment of VQAs on today's NISQ devices often faces considerable system noise and prohibitively slow training speeds. On the other hand, the expensive supporting sources and infrastructure make quantum computers extremely keen on high utilization. In this paper, we propose a novel way of thinking about a quantum backend: rather than relying on one physical device which tends to introduce platform-specific noise and bias, a quantum ensemble, which distributes quantum tasks across parallel devices, can serve as a virtualized quantum computer for offering reduced noise levels through an adaptive mixture and also provide significantly improved training speeds through parallelization. With this idea, we build a distributive VQA optimization framework called DVQA, serving as the first effort in adopting parallel quantum devices for cooperative VQA training. To further constraint noise and speed-up convergence, we design a model for individual NISQ devices concerning their properties and running conditions, and propose a weighting mechanism for regularizing the returned gradients. Extensive evaluations on 10 IBM-Q quantum devices using the VQE example show that the distributive VQA training framework can substantially boost the training speed by 10.5x on average (up to 86x and at least 5.2x) with improved training accuracy.

Stein, Samuel A.↗

NASA NTRS1993

Technologies for Visualization in Computational Aerosciences

State-of-the-art research in computational aerosciences produces' complex, time-dependent datasets. Simulations can also be multidisciplinary in nature, coupling two or more physical disciplines such as fluid dynamics, structural dynamics, thermodynamics, and acoustics. Many diverse technologies are necessary for visualizing computational aerosciences simulations. This paper describes these technologies and how they contribute to building effective tools for use by domain scientists. These technologies include data management, distributed environments, advanced user interfaces, rapid prototyping environments, parallel computation, and methods to visualize the scalar and vector fields associated with computational aerosciences datasets.

Miceli, Kristina D.↗

NASA NTRS2004

Benchmarking Memory Performance with the Data Cube Operator

Data movement across a computer memory hierarchy and across computational grids is known to be a limiting factor for applications processing large data sets. We use the Data Cube Operator on an Arithmetic Data Set, called ADC, to benchmark capabilities of computers and of computational grids to handle large distributed data sets. We present a prototype implementation of a parallel algorithm for computation of the operatol: The algorithm follows a known approach for computing views from the smallest parent. The ADC stresses all levels of grid memory and storage by producing some of 2d views of an Arithmetic Data Set of d-tuples described by a small number of integers. We control data intensity of the ADC by selecting the tuple parameters, the sizes of the views, and the number of realized views. Benchmarking results of memory performance of a number of computer architectures and of a small computational grid are presented.

Frumkin, Michael A.↗