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DOE OSTI2026

T-FSM: A Scalable Distributed Task-Based System for Frequent Subgraph Pattern Mining from a Big Graph

Finding frequent subgraph patterns in a big graph is an important problem with many applications such as classifying chemical compounds and building indexes to speed up graph queries. Since this problem is NP-hard, some recent parallel and distributed systems have been developed to accelerate the mining. However, they often have a huge memory cost, very long running time, suboptimal load balancing, poor scale-out capability, and possibly inaccurate results. In this article, we propose an efficient system called T-FSM for parallel mining of frequent subgraph patterns in a big graph. T-FSM supports a new anti-monotonic frequentness measure called Fraction-Score, which is more accurate than the widely used MNI measure. The execution engine of T-FSM supports both intra-machine parallelism and inter-machine parallelism. For intra-machine parallelism, T-FSM adopts a novel task-based execution model to ensure high multithreading concurrency, bounded memory consumption, and effective load balancing. For inter-machine parallelism, T-FSM ensures good scale-out performance with a lightweight pattern rebalancing approach that reduces workload skewness of pattern evaluations among machines. To avoid recomputing the contexts for migrated patterns, we design a novel context cache table to support concurrent and asynchronous requesting and caching of remote context data, which can timely evict and garbage collect used pattern contexts that are no longer needed to keep memory consumption bounded. Extensive experiments show that T-FSM is orders of magnitude faster than existing state-of-the-art parallel systems (more than 10×, 51×, 131×, 55× speedup over ScaleMine, DistGraph, Pangolin and Peregrine, respectively) and distributed systems (more than 42× and 88× over ScaleMine and DistGraph, respectively) for frequent subgraph pattern mining, and it scales out satisfactorily to 512 CPU cores on the Polaris supercomputer at Argonne National Laboratory.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Iterative sampling of expensive simulations for faster deep surrogate training

Deep neural network (DNN) surrogates of expensive physics simulations are enabling a rapid change in the way that common experimental design and analysis tasks are approached. Surrogate models allow simulations to be performed in parallel and separately from downstream tasks, thereby enabling analyses that would be impossible with the simulation in-the-loop; surrogates based on DNNs can effectively emulate diverse non-scalar data of the types collected in fusion and laboratory-astrophysics experiments. The challenge is in training the surrogate model, for which large ensembles of physics simulations must be run, preferably without wasting computational effort on uninteresting simulations. Here, in this paper, we present an iterative sampling scheme that can preferentially propose simulations in interesting regions of parameter space without neglecting unexplored regions, allowing high-quality and wide-ranging surrogate models to be trained using 2–3 times fewer simulations compare to space-filling designs. Our approach uses an explicit importance function defined on the simulation output space, balanced against a measure of simulation density which serves as a proxy for surrogate accuracy. It is easy to implement and can be tuned to find interesting simulations early in the study, allowing surrogates to be trained quickly and refined as new simulations become available; this represents an important step towards the routine generation of deep surrogate models quickly enough to be truly relevant to experimental work.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Framework for Extensible, Asynchronous Task Scheduling (FEATS) in Fortran

Most parallel scientific programs contain compiler directives (pragmas) such as those from OpenMP, explicit calls to runtime library procedures such as those implementing the Message Passing Interface (MPI), or compiler-specific language extensions such as those provided by CUDA. By contrast, the recent Fortran standards empower developers to express parallel algorithms without directly referencing lower-level parallel programming models. Fortran’s parallel features place the language within the Partitioned Global Address Space (PGAS) class of programming models. When writing programs that exploit data-parallelism, application developers often find it straightforward to develop custom parallel algorithms. Problems involving complex, heterogeneous, staged calculations, however, pose much greater challenges. Such applications require careful coordination of tasks in a manner that respects dependencies prescribed by a directed acyclic graph. When rolling one’s own solution proves difficult, extending a customizable framework becomes attractive. The paper presents the design, implementation, and use of the Framework for Extensible Asynchronous Task Scheduling (FEATS), which we believe to be the first task-scheduling tool written in modern Fortran. We describe the benefits and compromises associated with choosing Fortran as the implementation language, and we propose ways in which future Fortran standards can best support the use case in this paper.

Richardson, Brad↗

NASA NTRS2023

Framework for Extensible, Asynchronous Task Scheduling (FEATS) in Fortran

Modern Fortran↗

NASA NTRS2003

Effects of a psychophysiological system for adaptive automation on performance, workload, and the event-related potential P300 component

The present study examined the effects of an electroencephalographic- (EEG-) based system for adaptive automation on tracking performance and workload. In addition, event-related potentials (ERPs) to a secondary task were derived to determine whether they would provide an additional degree of workload specificity. Participants were run in an adaptive automation condition, in which the system switched between manual and automatic task modes based on the value of each individual's own EEG engagement index; a yoked control condition; or another control group, in which task mode switches followed a random pattern. Adaptive automation improved performance and resulted in lower levels of workload. Further, the P300 component of the ERP paralleled the sensitivity to task demands of the performance and subjective measures across conditions. These results indicate that it is possible to improve performance with a psychophysiological adaptive automation system and that ERPs may provide an alternative means for distinguishing among levels of cognitive task demand in such systems. Actual or potential applications of this research include improved methods for assessing operator workload and performance.

Task Performance and Analysis↗

NASA NTRS1994

An architecture for real-time vision processing

To study the feasibility of developing an architecture for real time vision processing, a task queue server and parallel algorithms for two vision operations were designed and implemented on an i860-based Mercury Computing System 860VS array processor. The proposed architecture treats each vision function as a task or set of tasks which may be recursively divided into subtasks and processed by multiple processors coordinated by a task queue server accessible by all processors. Each idle processor subsequently fetches a task and associated data from the task queue server for processing and posts the result to shared memory for later use. Load balancing can be carried out within the processing system without the requirement for a centralized controller. The author concludes that real time vision processing cannot be achieved without both sequential and parallel vision algorithms and a good parallel vision architecture.

Chien, Chiun-Hong↗

DOE OSTI2022

A New Integrated Analysis Suite for Fast-Ion Study in KSTAR

Here, an integrated workflow for fast-ion analysis was developed by adapting the One Modeling Framework for Integrated Task (OMFIT) workflow manager to support a standard and unified analysis platform for KSTAR users. The newly established analysis suite offers a graphical user interface–based workflow to enable users to readily access and handle experimental data archived in various data formats and servers. Further, users can analyze the data by importing modules designed for conducting certain tasks, such as profile fitting, equilibrium reconstruction, and postprocessing of tokamak data. The procedures for preparing the inputs for fast-ion simulations are streamlined by a common workflow manager, which enables the parallel processing of various tasks to efficiently analyze large fast-ion datasets. The OMFIT platform comprises a flexible Python-based application that enables users to freely manipulate the Python scripts for applications that are unavailable in the standard workflow. The framework also offers mapping tools to translate the output data into the Integrated Modeling and Analysis Suite format to maintain application compatibility for future ITER burning plasma experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1987

Performance prediction of concurrent systems

Concurrent systems are computers that use multiple processors to solve a single problem. A means to predict the application performance on these systems is a useful tool in many areas of concurrent system research. A computationally efficient and accurate method to predict performance for a class of parallel computations on concurrent systems is described. A parallel computation is modeled as a task system with precedence relationships expressed as a series parallel directed acyclic graph. Resources in concurrent systems are modeled as service centers in queueing network models. Using these two models as inputs, the method outputs predictions of both the time to complete the computation and the concurrent system utilization. The algorithm used is based on the approximate Mean Value Analysis in queueing network modeling with extensions to model concurrency in the computation. The new algorithm was validated against both detailed simulation and actual execution on a commercial multiprocessor.

Mak, Victor W. K.↗

NASA NTRS1990

A parallel algorithm for global routing

A Parallel Hierarchical algorithm for Global Routing (PHIGURE) is presented. The router is based on the work of Burstein and Pelavin, but has many extensions for general global routing and parallel execution. Main features of the algorithm include structured hierarchical decomposition into separate independent tasks which are suitable for parallel execution and adaptive simplex solution for adding feedthroughs and adjusting channel heights for row-based layout. Alternative decomposition methods and the various levels of parallelism available in the algorithm are examined closely. The algorithm is described and results are presented for a shared-memory multiprocessor implementation.

Brouwer, Randall J.↗

NASA NTRS1997

Efficient Parallel Kernel Solvers for Computational Fluid Dynamics Applications

Distributed-memory parallel computers dominate today's parallel computing arena. These machines, such as Intel Paragon, IBM SP2, and Cray Origin2OO, have successfully delivered high performance computing power for solving some of the so-called "grand-challenge" problems. Despite initial success, parallel machines have not been widely accepted in production engineering environments due to the complexity of parallel programming. On a parallel computing system, a task has to be partitioned and distributed appropriately among processors to reduce communication cost and to attain load balance. More importantly, even with careful partitioning and mapping, the performance of an algorithm may still be unsatisfactory, since conventional sequential algorithms may be serial in nature and may not be implemented efficiently on parallel machines. In many cases, new algorithms have to be introduced to increase parallel performance. In order to achieve optimal performance, in addition to partitioning and mapping, a careful performance study should be conducted for a given application to find a good algorithm-machine combination. This process, however, is usually painful and elusive. The goal of this project is to design and develop efficient parallel algorithms for highly accurate Computational Fluid Dynamics (CFD) simulations and other engineering applications. The work plan is 1) developing highly accurate parallel numerical algorithms, 2) conduct preliminary testing to verify the effectiveness and potential of these algorithms, 3) incorporate newly developed algorithms into actual simulation packages. The work plan has well achieved. Two highly accurate, efficient Poisson solvers have been developed and tested based on two different approaches: (1) Adopting a mathematical geometry which has a better capacity to describe the fluid, (2) Using compact scheme to gain high order accuracy in numerical discretization. The previously developed Parallel Diagonal Dominant (PDD) algorithm and Reduced Parallel Diagonal Dominant (RPDD) algorithm have been carefully studied on different parallel platforms for different applications, and a NASA simulation code developed by Man M. Rai and his colleagues has been parallelized and implemented based on data dependency analysis. These achievements are addressed in detail in the paper.

Sun, Xian-He↗

NASA NTRS1973

Study of a hybrid multispectral processor

A hybrid processor is described offering enough handling capacity and speed to process efficiently the large quantities of multispectral data that can be gathered by scanner systems such as MSDS, SKYLAB, ERTS, and ERIM M-7. Combinations of general-purpose and special-purpose hybrid computers were examined to include both analog and digital types as well as all-digital configurations. The current trend toward lower costs for medium-scale digital circuitry suggests that the all-digital approach may offer the better solution within the time frame of the next few years. The study recommends and defines such a hybrid digital computing system in which both special-purpose and general-purpose digital computers would be employed. The tasks of recognizing surface objects would be performed in a parallel, pipeline digital system while the tasks of control and monitoring would be handled by a medium-scale minicomputer system. A program to design and construct a small, prototype, all-digital system has been started.

Marshall, R. E.↗

NASA NTRS1990

Predicting performance of parallel computations

An accurate and computationally efficient method for predicting the performance of a class of parallel computations running on concurrent systems is described. A parallel computation is modeled as a task system with precedence relationships expressed as a series-parallel directed acyclic graph. Resources in a concurrent system are modeled as service centers in a queuing network model. Using these two models as inputs, the method outputs predictions of expected execution time of the parallel computation and the concurrent system utilization. The method is validated against both detailed simulation and actual execution on a commercial multiprocessor. Using 100 test cases, the average error of the prediction when compared to simulation statistics is 1.7 percent, with a standard deviation of 1.5 percent; the maximum error is about 10 percent.

Mak, Victor W.↗

DOE OSTI2025

ChatHPC: Building the Foundations for a Productive and Trustworthy AI-Assisted HPC Ecosystem

ChatHPC democratizes large language models for the high-performance computing (HPC) community by providing the infrastructure, ecosystem, and knowledge needed to apply modern generative AI technologies to rapidly create specific capabilities for critical HPC components while using relatively modest computational resources. Our divide-and-conquer approach focuses on creating a collection of reliable, highly specialized, and optimized AI assistants for HPC based on the cost-effective and fast Code Llama fine-tuning processes and expert supervision. We target major components of the HPC software stack, including programming models, runtimes, I/O, tooling, and math libraries. Thanks to AI, ChatHPC provides a more productive HPC ecosystem by boosting important tasks related to portability, parallelization, optimization, scalability, and instrumentation, among others. With relatively small datasets (on the order of KB), the AI assistants, which are created in a few minutes by using one node with two NVIDIA H100 GPUs and the ChatHPC library, can create new capabilities with Meta’s 7-billion parameter Code Llama base model to produce high-quality software with a level of trustworthiness of up to 90% higher than the 1.8-trillion parameter OpenAI ChatGPT-4o model for critical programming tasks in the HPC software stack.

Young, Aaron [ORNL] (ORCID:0000000254484667)↗

DOE OSTI2026

HydraGNN v5.0

HydraGNN v5.0 expands the code base into a more portable, scalable, and flexible framework for scientific graph learning, with particular strength in atomistic machine-learning interatomic potentials and large-scale distributed training. The release adds Fully Sharded Data Parallel (FSDP) support alongside existing DDP and DeepSpeed paths, including FSDP-aware checkpointing and optimizer integration, and introduces a configurable multi-precision training workflow supporting FP32, BF16, and FP64 across GPUs and Intel XPUs. For atomistic modeling, HydraGNN v5.0 strengthens its MLIP capabilities through dynamic graph construction at every forward pass, energy-conserving force prediction via automatic differentiation, and per-atom energy loss formulations, while extending EGNN models to properly handle periodic boundary conditions. The release also broadens model expressiveness through graph-level attribute conditioning, adds new multi-task and model-parallel extensions such as MACE support and encoder/decoder branch optimization, and expands application coverage with integrated examples for datasets including OC25, Nabla2-DFT, QCML, Open Polymers 2026, and OPF. In parallel, HydraGNN v5.0 improves production readiness through performance optimizations for large-scale runs, stratified sampling and linear-regression preprocessing utilities, and tested installation scripts for DOE supercomputers including Frontier, Aurora, Perlmutter, and Andes. Overall, the release advances HydraGNN as a robust software platform for scalable graph neural networks across materials science, chemistry, and scientific machine learning workflows

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗

NASA NTRS2011

XMOS XC-2 Development Board for Mechanical Control and Data Collection

The scanning microwave limb sounder (SMLS) will use technological improvements in low-noise mixers to provide precise data on the Earth s atmospheric composition with high spatial resolution. This project focuses on the design and implementation of a realtime control system needed for airborne engineering tests of the SMLS. The system must coordinate the actuation of optical components using four motors with encoder readback, while collecting synchronized telemetric data from a GPS receiver and 3-axis gyrometric system. A graphical user interface for testing the control system was also designed using Python. Although the system could have been implemented with an FPGA(fieldprogrammable gate array)-based setup, a processor development kit manufactured by XMOS was chosen. The XMOS architecture allows parallel execution of multiple tasks on separate threads, making it ideal for this application. It is easily programmed using XC (a subset of C). The necessary communication interfaces were implemented in software, including Ethernet, with significant cost and time reduction compared to an FPGA-based approach. A simple approach to control the chopper, calibration mirror, and gimbal for the airborne SMLS was needed. The XMOS board allows for multiple threads and real-time data acquisition. The XC-2 development kit is an attractive choice for synchronized, real-time, event-driven applications. The XMOS is based on the transputer microprocessor architecture developed for parallel computing, which is being revamped in this new platform. The XMOS device has multiple cores capable of running parallel applications on separate threads. The threads communicate with each other via user-defined channels capable of transmitting data within the device. XMOS provides a C-based development environment using XC, which eliminates the need for custom tool kits associated with FPGA programming. The XC-2 has four cores and necessary hardware for Ethernet I/O.

Jarnot, Robert F.↗

DOE OSTI2024

Scheduling and Performance of Asynchronous Tasks in Fortran 2018 with FEATS

Most parallel scientific programs contain compiler directives (pragmas) such as those from OpenMP (Hermanns in Parallel programming in Fortran 95 using openMP, 2002. School of Aeronautical Engineering, Universidad Politécnica de Madrid, España, 2011), explicit calls to runtime library procedures such as those implementing the Message Passing Interface (MPI) (in A message-passing interface standard version 4.0, 2021. https://www.mpi-forum.org/docs/mpi-4.0/mpi40-report.pdf), or compiler-specific language extensions such as those provided by CUDA (Ruetsch and Fatica in CUDA Fortran for scientists and engineers: best practices for efficient CUDA Fortran programming, Elsevier, 2013). By contrast, the recent Fortran standards empower developers to express parallel algorithms without directly referencing lower-level parallel programming models (Numrich in Parallel programming with co-arrays, CRC Press, 2018, and Curcic in Modern Fortran: building efficient parallel applications, Manning Publications, 2020). Fortran’s parallel features place the language within the Partitioned Global Address Space (PGAS) class of programming models. When writing programs that exploit data parallelism, application developers often find it straightforward to develop custom parallel algorithms. Problems involving complex, heterogeneous, staged calculations, however, pose much greater challenges. Such applications require careful coordination of tasks in a manner that respects dependencies prescribed by a directed acyclic graph. When rolling one’s own solution proves difficult, extending a customizable framework becomes attractive. Further, the paper presents the design, implementation, and use of the Framework for Extensible Asynchronous Task Scheduling (FEATS), which we believe to be the first task scheduling tool written in modern Fortran. We describe the benefits and compromises associated with choosing Fortran as the implementation language, and we propose ways in which future Fortran standards can best support the use case in this paper.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

FasTensor (FT) v0.0.1

The FasTensor implements the native array data programming mode namely SLOPE for modern data analysis tasks. It is designed to work in parallel on supercomputer and can handle terabyte data analysis tasks. It is thousand times faster than other data analysis systems such as Apache Spark and 38% faster than TensorFlow in dealing with large scale scientific data analysis. It has wide applications in image data analysis and mesh data analysis tasks in physical simulations and other fields.

Wu, Kesheng↗

DOE OSTI2025

Broadband unidirectional visible imaging using wafer-scale nano-fabrication of multi-layer diffractive optical processors

We present a broadband and polarization-insensitive unidirectional imager that operates at the visible part of the spectrum, where image formation occurs in one direction, while in the opposite direction, it is blocked. This approach is enabled by deep learning-driven diffractive optical design with wafer-scale nano-fabrication using high-purity fused silica to ensure optical transparency and thermal stability. Our design achieves unidirectional imaging across three visible wavelengths (covering red, green, and blue parts of the spectrum), and we experimentally validated this broadband unidirectional imager by creating high-fidelity images in the forward direction and generating weak, distorted output patterns in the backward direction, in alignment with our numerical simulations. This work demonstrates wafer-scale production of diffractive optical processors, featuring 16 levels of nanoscale phase features distributed across two axially aligned diffractive layers for visible unidirectional imaging. This approach facilitates mass-scale production of ~0.5 billion nanoscale phase features per wafer, supporting high-throughput manufacturing of hundreds to thousands of multi-layer diffractive processors suitable for large apertures and parallel processing of multiple tasks. Beyond broadband unidirectional imaging in the visible spectrum, this study establishes a pathway for artificial-intelligence-enabled diffractive optics with versatile applications, signaling a new era in optical device functionality with industrial-level, massively scalable fabrication.

36 MATERIALS SCIENCE↗