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At least 307 records · Page 17

Milestone 49 Report: Batched Sparse LA Phase 5 Implementation

Batched sparse linear algebra operations in general, and solvers in particular, have become the major algorithmic development activity and foremost performance engineering effort in the numerical software libraries work on modern hardware with accelerators such as GPUs. Many applications, ECP and non-ECP alike, require simultaneous solutions of many small linear systems of equations that are structurally sparse in one form or another. In order to move towards high hardware utilization levels, it is important to provide these applications with appropriate interface designs to be both functionally efficient and performance portable and give full access to the appropriate batched sparse solvers running on modern hardware accelerators prevalent across DOE supercomputing sites since the inception of ECP. To this end, we present here a summary of recent advances on the interface designs in use by HPC software libraries supporting batched sparse linear algebra and the development of sparse batched kernel codes for solvers and preconditioners. We also address the potential interoperability opportunities to keep the corresponding software portable between the major hardware accelerators from AMD, Intel, and NVIDIA, while maintaining the appropriate disclosure levels conforming to the active NDA agreements. The presented interface specifications include a mix of batched band, sparse iterative, and sparse direct solvers with their accompanying functionality that is already required by the application codes or we anticipated to be needed in the near future. This report summarizes progress in Kokkos Kernels and the xSDK libraries MAGMA, Ginkgo, hypre, PETSc, and SuperLU.

97 MATHEMATICS AND COMPUTING↗

Application of performance portability solutions for GPUs and many-core CPUs to track reconstruction kernels

Next generation High-Energy Physics (HEP) experiments are presented with significant computational challenges, both in terms of data volume and processing power. Using compute accelerators, such as GPUs, is one of the promising ways to provide the necessary computational power to meet the challenge. The current programming models for compute accelerators often involve using architecture-specific programming languages promoted by the hardware vendors and hence limit the set of platforms that the code can run on. Developing software with platform restrictions is especially unfeasible for HEP communities as it takes significant effort to convert typical HEP algorithms into ones that are efficient for compute accelerators. Multiple performance portability solutions have recently emerged and provide an alternative path for using compute accelerators, which allow the code to be executed on hardware from different vendors. We apply several portability solutions, such as Kokkos, SYCL, C++17 std::execution::par, Alpaka, and OpenMP/OpenACC, on two mini-apps extracted from the mkFit project: p2z and p2r. These apps include basic kernels for a Kalman filter track fit, such as propagation and update of track parameters, for detectors at a fixed z or fixed r position, respectively. The two mini-apps explore different memory layout formats. We report on the development experience with different portability solutions, as well as their performance on GPUs and many-core CPUs, measured as the throughput of the kernels from different GPU and CPU vendors such as NVIDIA, AMD and Intel.

Kwok, Ka Hei Martin↗

Application of performance portability solutions for GPUs and many-core CPUs to track reconstruction kernels

Next generation High-Energy Physics (HEP) experiments are presented with significant computational challenges, both in terms of data volume and processing power. Using compute accelerators, such as GPUs, is one of the promising ways to provide the necessary computational power to meet the challenge. The current programming models for compute accelerators often involve using architecture-specific programming languages promoted by the hardware vendors and hence limit the set of platforms that the code can run on. Developing software with platform restrictions is especially unfeasible for HEP communities as it takes significant effort to convert typical HEP algorithms into ones that are efficient for compute accelerators. Multiple performance portability solutions have recently emerged and provide an alternative path for using compute accelerators, which allow the code to be executed on hardware from different vendors. We apply several portability solutions, such as Kokkos, SYCL, C++17 std::execution::par and Alpaka, on two mini-apps extracted from the mkFit project: p2z and p2r. These apps include basic kernels for a Kalman filter track fit, such as propagation and update of track parameters, for detectors at a fixed z or fixed r position, respectively. The two mini-apps explore different memory layout formats. We report on the development experience with different portability solutions, as well as their performance on GPUs and many-core CPUs, measured as the throughput of the kernels from different GPU and CPU vendors such as NVIDIA, AMD and Intel.

Kwok, Ka Martin↗

Application of machine learning and artificial intelligence to extend EFIT equilibrium reconstruction

Recent progress in the application of machine learning (ML)/artificial intelligence (AI) algorithms to improve the Equilibrium Fitting (EFIT) code equilibrium reconstruction for fusion data analysis applications is presented. A device-independent portable core equilibrium solver capable of computing or reconstructing equilibrium for different tokamaks has been created to facilitate adaptation of ML/AI algorithms. A large EFIT database comprising of DIII-D magnetic, motional Stark effect, and kinetic reconstruction data has been generated for developments of EFIT model-order-reduction (MOR) surrogate models to reconstruct approximate equilibrium solutions. Furthermore, a neural-network MOR surrogate model has been successfully trained and tested using the magnetically reconstructed datasets with encouraging results. Other progress includes developments of a Gaussian process Bayesian framework that can adapt its many hyperparameters to improve processing of experimental input data and a 3D perturbed equilibrium database from toroidal full magnetohydrodynamic linear response modeling using the Magnetohydrodynamic Resistive Spectrum - Feedback (MARS-F) code for developments of 3D-MOR surrogate models.

Gaussian process↗

LANL CSSE L2: Case Study of In Situ Data Analysis in ASC Integrated Codes [Slides]

The massive, complex datasets generated by scientific simulations on next-generation computer architectures at extreme scale pose new challenges for data management and scientific understanding. A critical element in meeting these new challenges is in situ data analysis where information is reduced and analyzed as close to the point of generation as possible, for example, at run time or as the data stream to longer term storage. This milestone will demonstrate in situ data analysis in xRAGE, an ASC Eulerian Radiation Hydrodynamics code. We will work with the Eulerian Applications Project to identify target problems that will exercise physics of interest to the program, and we will work closely with users to maximize the achieved usability and productivity improvements. We will investigate enhancements to the in situ process that enable and improve techniques of data reduction and data triage in addition to improving in situ performance by using portable acceleration technology. We will report on their viability and performance in xRAGE or another ASC code. These products will provide ASC IC developers with reference codes and tools that will benefit DSW by advancing the technology for predictive science at extreme scales.

97 MATHEMATICS AND COMPUTING↗

Direct numerical simulations of turbulent reacting flows with shock waves and stiff chemistry using many-core/GPU acceleration

Compressible reacting flows may display sharp spatial variation related to shocks, contact discontinuities or reactive zones embedded within relatively smooth regions. The presence of such phenomena emphasizes the relevance of shock-capturing schemes such as the weighted essentially non-oscillatory (WENO) scheme as an essential ingredient of the numerical solver. However, these schemes are complex and have more computational cost than the simple high-order compact or non-compact schemes. In this paper, we present the implementation of a seventh-order, minimally-dissipative mapped WENO (WENO7M) scheme in a newly developed direct numerical simulation (DNS) code called KAUST Adaptive Reactive Flows Solver (KARFS). In order to make efficient use of the computer resources and reduce the solution time, without compromising the resolution requirement, the WENO routines are accelerated via graphics processing unit (GPU) computation. The performance characteristics and scalability of the code are studied using different grid sizes and block decomposition. Furthermore, the performance portability of KARFS is demonstrated on a variety of architectures including NVIDIA Tesla P100 GPUs and NVIDIA Kepler K20X GPUs. In addition, the capability and potential of the newly implemented WENO7M scheme in KARFS to perform DNS of compressible flows is also demonstrated with model problems involving shocks, isotropic turbulence, detonations and flame propagation into a stratified mixture with complex chemical kinetics.

97 MATHEMATICS AND COMPUTING↗

AnisWave2D

AnisWave2D is a 2D finite-difference code for simulating seismic wave propagation in fully anisotropic materials. The code is implemented to run in parallel over multiple processors and is fully portable. A mesh refinement algorithm has been utilized to allow the grid-spacing to be tailored to the velocity model, avoiding the over-sampling of high-velocity materials that usually occurs in fixed-grid schemes.

Toomey, Aoife↗

Optimization of CPAPR for x64 multicore

I report the progress to date of my work on scaling the CPAPR algorithm and necessary supporting code to enable processing large (gigabyte to 100 gigabyte) data sets and benchmarking the same. Where possible, I also report background information possibly of relevance in future modifications of the code. The results include: minor repairs and additions to the TTB library for portability, algorithmic improvements relevant to both serial and multithreaded implementations, algorithmic improvements taking advantage of multithreading hardware, support library additions (binary IO routines) needed for efficiently and reproducibly benchmarking the algorithms. For this optimization work, no large scale data sets are available. Therefore, scalability of data synthesis algorithms is addressed as well.

97 MATHEMATICS AND COMPUTING↗

The WorkPlace distributed processing environment

Real time control problems require robust, high performance solutions. Distributed computing can offer high performance through parallelism and robustness through redundancy. Unfortunately, implementing distributed systems with these characteristics places a significant burden on the applications programmers. Goddard Code 522 has developed WorkPlace to alleviate this burden. WorkPlace is a small, portable, embeddable network interface which automates message routing, failure detection, and re-configuration in response to failures in distributed systems. This paper describes the design and use of WorkPlace, and its application in the construction of a distributed blackboard system.

Ames, Troy↗

ASC-ATDM Performance Portability Requirements for 2015-2019

This report outlines the research, development, and support requirements for the Advanced Simulation and Computing (ASC ) Advanced Technology, Development, and Mitigation (ATDM) Performance Portability (a.k.a., Kokkos) project for 2015 - 2019 . The research and development (R&D) goal for Kokkos (v2) has been to create and demonstrate a thread - parallel programming model a nd standard C++ library - based implementation that enables performance portability across diverse manycore architectures such as multicore CPU, Intel Xeon Phi, and NVIDIA Kepler GPU. This R&D goal has been achieved for algorithms that use data parallel pat terns including parallel - for, parallel - reduce, and parallel - scan. Current R&D is focusing on hierarchical parallel patterns such as a directed acyclic graph (DAG) of asynchronous tasks where each task contain s nested data parallel algorithms. This five y ear plan includes R&D required to f ully and performance portably exploit thread parallelism across current and anticipated next generation platforms (NGP). The Kokkos library is being evaluated by many projects exploring algorithm s and code design for NGP. Some production libraries and applications such as Trilinos and LAMMPS have already committed to Kokkos as their foundation for manycore parallelism an d performance portability. These five year requirements includes support required for current and antic ipated ASC projects to be effective and productive in their use of Kokkos on NGP. The greatest risk to the success of Kokkos and ASC projects relying upon Kokkos is a lack of staffing resources to support Kokkos to the degree needed by these ASC projects. This support includes up - to - date tutorials, documentation, multi - platform (hardware and software stack) testing, minor feature enhancements, thread - scalable algorithm consulting, and managing collaborative R&D.

97 MATHEMATICS AND COMPUTING↗

The Design and Evaluation of "CAPTools"--A Computer Aided Parallelization Toolkit

Writing applications for high performance computers is a challenging task. Although writing code by hand still offers the best performance, it is extremely costly and often not very portable. The Computer Aided Parallelization Tools (CAPTools) are a toolkit designed to help automate the mapping of sequential FORTRAN scientific applications onto multiprocessors. CAPTools consists of the following major components: an inter-procedural dependence analysis module that incorporates user knowledge; a 'self-propagating' data partitioning module driven via user guidance; an execution control mask generation and optimization module for the user to fine tune parallel processing of individual partitions; a program transformation/restructuring facility for source code clean up and optimization; a set of browsers through which the user interacts with CAPTools at each stage of the parallelization process; and a code generator supporting multiple programming paradigms on various multiprocessors. Besides describing the rationale behind the architecture of CAPTools, the parallelization process is illustrated via case studies involving structured and unstructured meshes. The programming process and the performance of the generated parallel programs are compared against other programming alternatives based on the NAS Parallel Benchmarks, ARC3D and other scientific applications. Based on these results, a discussion on the feasibility of constructing architectural independent parallel applications is presented.

Yan, Jerry↗

Deep PDF parsing to extract features for detecting embedded malware.

The number of PDF files with embedded malicious code has risen significantly in the past few years. This is due to the portability of the file format, the ways Adobe Reader recovers from corrupt PDF files, the addition of many multimedia and scripting extensions to the file format, and many format properties the malware author may use to disguise the presence of malware. Current research focuses on executable, MS Office, and HTML formats. In this paper, several features and properties of PDF Files are identified. Features are extracted using an instrumented open source PDF viewer. The feature descriptions of benign and malicious PDFs can be used to construct a machine learning model for detecting possible malware in future PDF files. The detection rate of PDF malware by current antivirus software is very low. A PDF file is easy to edit and manipulate because it is a text format, providing a low barrier to malware authors. Analyzing PDF files for malware is nonetheless difficult because of (a) the complexity of the formatting language, (b) the parsing idiosyncrasies in Adobe Reader, and (c) undocumented correction techniques employed in Adobe Reader. In May 2011, Esparza demonstrated that PDF malware could be hidden from 42 of 43 antivirus packages by combining multiple obfuscation techniques [4]. One reason current antivirus software fails is the ease of varying byte sequences in PDF malware, thereby rendering conventional signature-based virus detection useless. The compression and encryption functions produce sequences of bytes that are each functions of multiple input bytes. As a result, padding the malware payload with some whitespace before compression/encryption can change many of the bytes in the final payload. In this study we analyzed a corpus of 2591 benign and 87 malicious PDF files. While this corpus is admittedly small, it allowed us to test a system for collecting indicators of embedded PDF malware. We will call these indicators features throughout the rest of this report. The features are extracted using an instrumented PDF viewer, and are the inputs to a prediction model that scores the likelihood of a PDF file containing malware. The prediction model is constructed from a sample of labeled data by a machine learning algorithm (specifically, decision tree ensemble learning). Preliminary experiments show that the model is able to detect half of the PDF malware in the corpus with zero false alarms. We conclude the report with suggestions for extending this work to detect a greater variety of PDF malware.

99 GENERAL AND MISCELLANEOUS↗

QMCPACK v3.15.0

QMCPACK is an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support.

Kent, Paul R. C. [Oak Ridge National Laboratory] (↗

Exascale models of stellar explosions: Quintessential multi-physics simulation

The ExaStar project aims to deliver an efficient, versatile, and portable software ecosystem for multi-physics astrophysics simulations run on exascale machines. The code suite is a component-based multi-physics toolkit, built on the capabilities of current simulation codes (in particular Flash-X and Castro), and based on the massively parallel adaptive mesh refinement framework AMReX. It includes modules for hydrodynamics, advanced radiation transport, thermonuclear kinetics, and nuclear microphysics. The code will reach exascale efficiency by building upon current multi- and many-core packages integrated into an orchestration system that uses a combination of configuration tools, code translators, and a domain-specific asynchronous runtime to manage performance across a range of platform architectures. The target science includes multi-physics simulations of astrophysical explosions (such as supernovae and neutron star mergers) to understand the cosmic origin of the elements and the fundamental physics of matter and neutrinos under extreme conditions.

79 ASTRONOMY AND ASTROPHYSICS↗

Numerical Investigation of Fluid Flow and Space Charge in Liquid Argon Time Projection Chamber (LArTPC) Detectors

Overview This project focused on developing a high-fidelity numerical framework to simulate the multiphysics environment within Liquid Argon Time Projection Chamber (LArTPC) detectors. The primary objective was to characterize the complex interplay between ion transport, background fluid dynamics, and electric field distortions—a critical factor for the calibration and sensitivity of next-generation High Energy Physics experiments, such as DUNE. Technical Achievements The research successfully yielded a hybrid numerical space-charge solver utilizing a Cell-Centered Finite Volume Method (FVM) for ion transport coupled with a Finite Element Method (FEM) for electric potential. Key accomplishments include: • Verification & Validation: The 3-D solver was rigorously verified against 1-D analytical solutions, demonstrating high numerical accuracy in predicting space-charge-induced field deviations. • Field Distortion Analysis: 3D simulations revealed that space charge effects introduce significant non-uniformities in the electric field. Critically, the research identified that background LAr flow velocities, when comparable to ion drift velocities, markedly exacerbate these distortions. • Technology Transfer: The resulting source code and comprehensive user manuals were successfully transferred to collaborators at Fermilab, providing a portable computational tool for the broader scientific community. Challenges and Future Directions While the space-charge solver achieved all performance metrics, the integrated fluid dynamics modeling encountered convergence challenges stemming from the extreme 200-fold disparity in length scales between the detector's 37 mm inlet pipes and the 8-meter global domain. To address this, the project has identified a clear technical pivot toward Hierarchical Geometric Adaptive Mesh Refinement (HG-AMR). By implementing an h-type refinement strategy with hanging nodes, future iterations of this solver will be capable of resolving localized high-gradient inlet flows without the prohibitive computational costs of regular grids. This advancement, combined with data-driven uncertainty quantification based on MicroBooNE-style calibration, will enable the precise modeling of detector responses in large-scale cryogenic environments where direct measurement remains difficult. Impact The computational tools developed under this award provide a foundation for enhancing the energy resolution and spatial reconstruction of noble liquid detectors. By bridging the gap between theoretical fluid dynamics and experimental field calibration, this work supports the DOE’s mission to advance the frontiers of neutrino physics and dark matter detection.

42 ENGINEERING↗

Acoustic Data Processing and Transient Signal Analysis for the Hybrid Wing Body 14- by 22-Foot Subsonic Wind Tunnel Test

An advanced vehicle concept, the HWB N2A-EXTE aircraft design, was tested in NASA Langley's 14- by 22-Foot Subsonic Wind Tunnel to study its acoustic characteristics for var- ious propulsion system installation and airframe con gurations. A signi cant upgrade to existing data processing systems was implemented, with a focus on portability and a re- duction in turnaround time. These requirements were met by updating codes originally written for a cluster environment and transferring them to a local workstation while en- abling GPU computing. Post-test, additional processing of the time series was required to remove transient hydrodynamic gusts from some of the microphone time series. A novel automated procedure was developed to analyze and reject contaminated blocks of data, under the assumption that the desired acoustic signal of interest was a band-limited sta- tionary random process, and of lower variance than the hydrodynamic contamination. The procedure is shown to successfully identify and remove contaminated blocks of data and retain the desired acoustic signal. Additional corrections to the data, mainly background subtraction, shear layer refraction calculations, atmospheric attenuation and microphone directivity corrections, were all necessary for initial analysis and noise assessments. These were implemented for the post-processing of spectral data, and are shown to behave as expected.

Bahr, Christopher J.↗

A Guide to Axial-Flow Turbine Off-Design Computer Program AXOD2

A Users Guide for the axial flow turbine off-design computer program AXOD2 is composed in this paper. This Users Guide is supplementary to the original Users Manual of AXOD. Three notable contributions of AXOD2 to its predecessor AXOD, both in the context of the Guide or in the functionality of the code, are described and discussed in length. These are: 1) a rational representation of the mathematical principles applied, with concise descriptions of the formulas implemented in the actual coding. Their physical implications are addressed; 2) the creation and documentation of an Addendum Listing of input namelist-parameters unique to AXOD2, that differ from or are in addition to the original input-namelists given in the Manual of AXOD. Their usages are discussed; and 3) the institution of proper stoppages of the code execution, encoding termination messaging and error messages of the execution to AXOD2. These measures are to safe-guard the integrity of the code execution, such that a failure mode encountered during a case-study would not plunge the code execution into indefinite loop, or cause a blow-out of the program execution. Details on these are discussed and illustrated in this paper. Moreover, this computer program has since been reconstructed substantially. Standard FORTRAN Langue was instituted, and the code was formatted in Double Precision (REAL*8). As the result, the code is now suited for use in a local Desktop Computer Environment, is perfectly portable to any Operating System, and can be executed by any FORTRAN compiler equivalent to a FORTRAN 9095 compiler. AXOD2 will be available through NASA Glenn Research Center (GRC) Software Repository.

Gas Turbine Engines↗

QMCPACK v3.16.0

QMCPACK is an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support.

Kent, Paul R. C. [Oak Ridge National Laboratory] (↗