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DOE OSTI2025

Architecture-Aware Models of AI Engines for High-Performance Matrix Matrix Multiplication

The AI Engine (AIE) architecture, available in systems from mobile SoCs to server-class FPGAs, aims to efficiently execute AI/ML tasks through a two-dimensional array of compute tiles. Previous work on AIEs has explored different approaches to mapping computation across spatial arrays, but the compute kernel running on each tile has not been the focus. Additionally, the AIE-ML architecture introduces memory tiles and omits programmable logic, requiring new approaches to staging and moving data throughout the array. In this work we update analytical models developed for CPUs to produce the design of high performance kernels while introducing new model considerations such as memory structure, throughput, and latency as required by the AIE hardware. We evaluate our models by developing AIE-ML kernels for matrix multiplication in low-precision data types showing performance up to 95% of compute peak for the kernel when data resides in local memory and above 90% of compute peak when data resides in main memory.

Binder, Elliott D. [Carnegie Mellon University, Pi↗

DOE OSTI2014

QPhiX Code Generator

A simple code-generator to generate the low level code kernels used by the QPhiX Library for Lattice QCD. Generates Kernels for Wilson-Dslash, and Wilson-Clover kernels. Can be reused to write other optimized kernels for Intel Xeon Phi(tm), Intel Xeon(tm) and potentially other architectures.

Joo, Balint↗

DOE OSTI2023

pnnl/projection_ntk

This is a repository for work conducted in our research paper we would like to make open source. The main features are that we forked another open source library and added functionality that enabled us to compute neural-kernel objects using random vector projection software for both computer vision and large language text models. The new features are specifically code that enables the calculation of objects we define and refer to as the projection pseudo neural tangent kernel and the projection trace neural tangent kernel; both of which are approximations of the empirical neural tangent kernel. The software that computes the projections themselves are not part of the invention, but are necessarily tied to our software and licensed via MIT license, and BSD 2 license.

Georgiev, Kristian↗

DOE OSTI2026

IRMA

IRMA (In)elastic Representation of Materials As S(α,β) evaluations IRMA turns one phonon model into three outputs that usually require three separate tool chains: an evaluated nuclear-data file, predicted neutron-scattering spectra, and scattering kernels for Monte Carlo transport. The three outputs draw on a single, consistent description of the material, so the evaluation, the spectroscopy that can validate it, and the transport that uses it always agree about the physics. Nuclear data. IRMA writes ENDF-6 File 7 thermal scattering evaluations on automatically constructed (α, β) grids. This part reimplements and generalizes NJOY's LEAPR: the classic kernels reproduce freshly generated NJOY2016 tapes digit for digit and published reference tapes to about 1e-4, and the generalized paths add the exact coherent one-phonon term, anisotropic Debye-Waller tensors, coherent elastic for arbitrary crystals, and a per-species partition for polyatomic materials. The tapes feed NJOY, AMPX, FUDGE, and every transport code downstream of them. Neutron spectroscopy. The irma.spectra forward model projects the same physics onto an instrument's kinematics and resolution: INS spectra for VISION and generic indirect geometries, and 2-D S(Q,E) powder maps for direct-geometry spectrometers, from a phonopy model or straight from a phonon DOS. It can be used to predict a proposed measurement before beam time; in analysis, it supplies the calculated single-scattering counterpart of a measured spectrum, from the same material description the evaluation was built from. Monte Carlo transport. The irma.ncrystal exporter writes per-temperature scattering kernels for the companion NCrystal plugin, so McStas, OpenMC, and other NCrystal-aware codes sample the same physics. The exported kernels carry the per-site anisotropic Debye-Waller tensors, keeping directional coherent-elastic physics that NCrystal's standard scalar treatment does not represent. With the same physics inside a transport code, an entire beamline becomes a virtual experiment: IRMA's end-to-end validation ran a custom McStas implementation of the ARCS spectrometer, assembled from the existing McVine and McStas models, against measured data. From a bare crystal structure. The irma mlip front end builds the phonon model itself: a structure file and a choice of potential are enough. Nine pretrained machine-learned interatomic potentials are supported, on a laptop CPU, with no first-principles calculation; an approximate phonon model for a new material costs minutes, not a DFT campaign, and the build emits prefilled inputs for all three outputs. The result is a good starting point rather than a finished evaluation: survey-quality physics with every parameter exposed for review. A converged atomistic calculation enters the same way, as a phonopy model, when higher fidelity is needed.

Ramic, Kemal [Oak Ridge National Laboratory (ORNL)↗

DOE OSTI2015

Acceleration of GPU-based Krylov solvers via data transfer reduction

Krylov subspace iterative solvers are often the method of choice when solving large sparse linear systems. At the same time, hardware accelerators such as graphics processing units continue to offer significant floating point performance gains for matrix and vector computations through easy-to-use libraries of computational kernels. However, as these libraries are usually composed of a well optimized but limited set of linear algebra operations, applications that use them often fail to reduce certain data communications, and hence fail to leverage the full potential of the accelerator. In this study, we target the acceleration of Krylov subspace iterative methods for graphics processing units, and in particular the Biconjugate Gradient Stabilized solver that significant improvement can be achieved by reformulating the method to reduce data-communications through application-specific kernels instead of using the generic BLAS kernels, e.g. as provided by NVIDIA’s cuBLAS library, and by designing a graphics processing unit specific sparse matrix-vector product kernel that is able to more efficiently use the graphics processing unit’s computing power. Furthermore, we derive a model estimating the performance improvement, and use experimental data to validate the expected runtime savings. Finally, considering that the derived implementation achieves significantly higher performance, we assert that similar optimizations addressing algorithm structure, as well as sparse matrix-vector, are crucial for the subsequent development of high-performance graphics processing units accelerated Krylov subspace iterative methods.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Invited Review. Combustion instability in spray-guided stratified-charge engines. A review

Our article reviews systematic research on combustion instabilities (principally rare, random misfires and partial burns) in spray-guided stratified-charge (SGSC) engines operated at part load with highly stratified fuel -air -residual mixtures. Results from high-speed optical imaging diagnostics and numerical simulation provide a conceptual framework and quantify the sensitivity of ignition and flame propagation to strong, cyclically varying temporal and spatial gradients in the flow field and in the fuel -air -residual distribution. For SGSC engines using multi-hole injectors, spark stretching and locally rich ignition are beneficial. Moreover, combustion instability is dominated by convective flow fluctuations that impede motion of the spark or flame kernel toward the bulk of the fuel, coupled with low flame speeds due to locally lean mixtures surrounding the kernel. In SGSC engines using outwardly opening piezo-electric injectors, ignition and early flame growth are strongly influenced by the spray's characteristic recirculation vortex. For both injection systems, the spray and the intake/compression-generated flow field influence each other. Factors underlying the benefits of multi-pulse injection are identified. Finally, some unresolved questions include (1) the extent to which piezo-SGSC misfires are caused by failure to form a flame kernel rather than by flame-kernel extinction (as in multi-hole SGSC engines); (2) the relative contributions of partially premixed flame propagation and mixing-controlled combustion under the exceptionally late-injection conditions that permit SGSC operation on E85-like fuels with very low NO x and soot emissions; and (3) the effects of flow-field variability on later combustion, where fuel-air-residual mixing within the piston bowl becomes important.

42 ENGINEERING↗

DOE OSTI2022

A deformation-dependent coupled Lagrangian/semi-Lagrangian meshfree hydromechanical formulation for landslide modeling

Abstract The numerical modelling of natural disasters such as landslides presents several challenges for conventional mesh-based methods such as the finite element method (FEM) due to the presence of numerically challenging phenomena such as severe material deformation and fragmentation. In contrast, meshfree methods such as the reproducing kernel particle method (RKPM) possess unique features conducive to modelling extreme events such as the absence of a structured mesh and the ease of adaptive refinement, among others. While the semi-Lagrangian reproducing kernel (SL-RK) shape functions of RKPM defined in the current configuration have proven to be effective in extreme event modelling, the computational cost for the re-evaluation of the shape functions at every time step is costly. In this work, a deformation-dependent coupling of the Lagrangian reproducing kernel (L-RK) and SL-RK approximations is proposed for the solution of a hydro-mechanical formulation for effective simulations of landslides. The ramp function is constructed based on an equivalent plastic strain as a deformation-dependent transition from L-RK shape functions to SL-RK ones as the deformation progresses. The particular focus of the paper will be on modelling seepage-induced landslides with a mixed $$u$$ u – $$p$$ p formulation to couple the solid and fluid phases. Examples are presented to examine the effectiveness of this coupled Lagrangian/semi-Lagrangian reproducing kernel (L–SL RK) formulation and to highlight its performance in landslide modelling.

Baek, Jonghyuk↗

DOE OSTI2013

Modeling and Analysis of FCM UN TRISO Fuel Using the PARFUME Code

The PARFUME (PARticle FUel ModEl) modeling code was used to assess the overall fuel performance of uranium nitride (UN) tri-structural isotropic (TRISO) ceramic fuel in the frame of the design and development of Fully Ceramic Matrix (FCM) fuel. A specific modeling of a TRISO particle with UN kernel was developed with PARFUME, and its behavior was assessed in irradiation conditions typical of a Light Water Reactor (LWR). The calculations were used to access the dimensional changes of the fuel particle layers and kernel, including the formation of an internal gap. The survivability of the UN TRISO particle was estimated depending on the strain behavior of the constituent materials at high fast fluence and burn-up. For nominal cases, internal gas pressure and representative thermal profiles across the kernel and layers were determined along with stress levels in the pyrolytic carbon (PyC) and silicon carbide (SiC) layers. These parameters were then used to evaluate fuel particle failure probabilities. Results of the study show that the survivability of UN TRISO fuel under LWR irradiation conditions might only be guaranteed if the kernel and PyC swelling rates are limited at high fast fluence and burn-up. These material properties are unknown at the irradiation levels expected to be reached by UN TRISO fuel in LWRs. Therefore, more effort is needed to determine them and positively conclude on the applicability of FCM fuel to LWRs.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

FY16 ASC ATDM L2 Milestone: PARTISN Research and FleCSI Updates

These are slides for a presentation on PARTISN Research and FleCSI Updates. The following topics are covered: SNAP vs PARTISN, Background Research, Production Code (structural design and changes, kernel design and implementation, lessons learned), NuT IMC Proxy, FleCSI Update (design and lessons learned). It can all be summarized in the following manner: Kokkos was shown to be effective in FY15 in implementing a C++ version of SNAP's kernel. This same methodology was applied to a production IC code, PARTISN. This was a much more complex endeavour than in FY15 for many reasons; a C++ kernel embedded in Fortran, overloading Fortran memory allocations, general language interoperability, and a fully fleshed out production code versus a simplified proxy code. Lessons learned are Legion. In no particular order: Interoperability between Fortran and C++ was really not that hard, and a useful engineering effort. Tracking down all necessary memory allocations for a kernel in a production code is pretty hard. Modifying a production code to work for more than a handful of use cases is also pretty hard. Figuring out the toolchain that will allow a successful implementation of design decisions is quite hard, if making use of "bleeding edge" design choices. In terms of performance, production code concurrency architecture can be a virtual showstopper; being too complex to easily rewrite and test in a short period of time, or depending on tool features which do not exist yet. Ultimately, while the tools used in this work were not successful in speeding up the production code, they helped to identify how work would be done, and provide requirements to tools.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Ceramography of Irradiated tristructural isotropic (TRISO) Fuel from the AGR-2 Experiment

Ceramography was performed on cross sections from four tristructural isotropic (TRISO) coated particle fuel compacts taken from the AGR-2 experiment, which was irradiated between June 2010 and October 2013 in the Advanced Test Reactor (ATR). The fuel compacts examined in this study contained TRISO-coated particles with either uranium oxide (UO2) kernels or uranium oxide/uranium carbide (UCO) kernels that were irradiated to final burnup values between 9.0 and 11.1% FIMA. These examinations are intended to explore kernel and coating morphology evolution during irradiation. This includes kernel porosity, swelling, and migration, and irradiation-induced coating fracture and separation. Variations in behavior within a specific cross section, which could be related to temperature or burnup gradients within the fuel compact, are also explored. The criteria for categorizing post-irradiation particle morphologies developed for AGR-1 ceramographic exams, was applied to the particles in the AGR-2 compacts particles examined. Results are compared with similar investigations performed as part of the earlier AGR-1 irradiation experiment. This paper presents the results of the AGR-2 examinations and discusses the key implications for fuel irradiation performance.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

Deploy Nalu/Kokkos algorithmic infrastructure with performance benchmarking.

The former Nalu interior heterogeneous algorithm design, which was originally designed to manage matrix assembly operations over all elemental topology types, has been modified to operate over homogeneous collections of mesh entities. This newly templated kernel design allows for removal of workset variable resize operations that were formerly required at each loop over a Sierra ToolKit (STK) bucket (nominally, 512 entities in size). Extensive usage of the Standard Template Library (STL) std::vector has been removed in favor of intrinsic Kokkos memory views. In this milestone effort, the transition to Kokkos as the underlying infrastructure to support performance and portability on many-core architectures has been deployed for key matrix algorithmic kernels. A unit-test driven design effort has developed a homogeneous entity algorithm that employs a team-based thread parallelism construct. The STK Single Instruction Multiple Data (SIMD) infrastructure is used to interleave data for improved vectorization. The collective algorithm design, which allows for concurrent threading and SIMD management, has been deployed for the core low-Mach element- based algorithm. Several tests to ascertain SIMD performance on Intel KNL and Haswell architectures have been carried out. The performance test matrix includes evaluation of both low- and higher-order methods. The higher-order low-Mach methodology builds on polynomial promotion of the core low-order control volume nite element method (CVFEM). Performance testing of the Kokkos-view/SIMD design indicates low-order matrix assembly kernel speed-up ranging between two and four times depending on mesh loading and node count. Better speedups are observed for higher-order meshes (currently only P=2 has been tested) especially on KNL. The increased workload per element on higher-order meshes bene ts from the wide SIMD width on KNL machines. Combining multiple threads with SIMD on KNL achieves a 4.6x speedup over the baseline, with assembly timings faster than that observed on Haswell architecture. The computational workload of higher-order meshes, therefore, seems ideally suited for the many-core architecture and justi es further exploration of higher-order on NGP platforms. A Trilinos/Tpetra-based multi-threaded GMRES preconditioned by symmetric Gauss Seidel (SGS) represents the core solver infrastructure for the low-Mach advection/diffusion implicit solves. The threaded solver stack has been tested on small problems on NREL's Peregrine system using the newly developed and deployed Kokkos-view/SIMD kernels. fforts are underway to deploy the Tpetra-based solver stack on NERSC Cori system to benchmark its performance at scale on KNL machines.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Optimizing the Performance of Sparse-Matrix Vector Products on Next-Generation Processors

Matrix-vector products are ubiquitous in high-performance scientific applications and have a growing set of occurrences in advanced data analysis activities. Achieving high performance for these kernels is therefore paramount, in part, because these operations can consume vast amounts of application execution time. In this report we document the development of several sparse-matrix vector product kernel implementations using a variety of programming models and approaches. Each kernel is run on a broad set of matrices selected to demonstrate the wide variety of matrix structure and sparsity that is possible with a single, generic kernel. For benchmarking and performance analysis, we utilize leading computing architectures for the NNSA/ASC program including Intel's Knights Landing processor and IBM's POWER8.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Determination of Average Burnup in AGR-2 Compacts 3-3-1, 3-3-2, 2-2-2, and 6-4-2

Burnup measurements have been performed on irradiated tristructural-isotropic (TRISO) particle fuel compacts from the Advanced Gas Reactor (AGR) Fuel Development and Qualification Program’s second irradiation experiment (AGR-2). The AGR-2 irradiation experiment used TRISO particles fabricated by BWX Technologies (Barnes and Marshall 2009) and formed into compacts in the Oak Ridge National Laboratory (ORNL) Coated Particle Fuel Development Laboratory. Two compact lots were fabricated that differed in kernel type. The compact lot designated by LEU09-OP2-Z contained kernels made up of uranium carbide and uranium oxide (UCO) that were nominally 425 µm in diameter and 14% enriched (Hunn, Montgomery, and Pappano 2010a). The compact lot designated by LEU11-OP2-Z contained kernels made of only uranium dioxide (UO 2 ) that were nominally 500 µm in diameter and 9.6% enriched (Hunn, Montgomery, and Pappano 2010b). The addition of carbide to the kernel provides a getter for excess oxygen generated by the fission of UO 2 .

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2019

Additional Confirmatory LBL Analysis of AGR-5/6/7 Compacts and Over-Coated Particles

Fuel compacts for the Advanced Gas Reactor Fuel Development and Qualification (AGR) Program’s AGR-5/6/7 irradiation test in the Idaho National Laboratory (INL) Advanced Test Reactor (ATR) were fabricated by BWX Technologies Nuclear Operations Group (BWXT NOG) located in Lynchburg, Virginia. Two compact packing fractions (PFs) were produced - nominally, 40% PF and 25% PF - in which the tristructural-isotropic (TRISO)-coated particle volume was targeted to be approximately 40% and 25% of the total compact volume, respectively. The TRISO coatings were deposited using a 150 mm diameter fluidized-bed chemical vapor deposition (CVD) furnace on spherical kernels that were nominally 425 μm in diameter. The kernels were from kernel composite Lot J52R-16-69317, which contained low-enriched uranium (15.5% 235 U) in a mixture of uranium carbide and uranium oxide (UCO). Kernels were coated with four concentric CVD layers: a porous carbon buffer layer that was nominally 100 μm thick, an inner pyrolytic carbon (IPyC) layer that was nominally 40 μm thick, a silicon carbide (SiC) layer that was nominally 35 μm thick, and an outer pyrolytic carbon (OPyC) layer that was nominally 40-μm-thick. Coated particle composite J52R-16-98005 was overcoated (OC) with a graphite/resin blend, and these OC TRISO particles were pressed to form cylindrical compacts that were nominally a half inch in diameter and one inch long.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Data-driven learning of nonlocal models: from high-fidelity simulations to constitutive laws

We show that machine learning can improve the accuracy of simulations of stress waves in one-dimensional composite materials. We propose a data-driven technique to learn nonlocal constitutive laws for stress wave propagation models. The method is an optimization-based technique in which the nonlocal kernel function is approximated via Bernstein polynomials. The kernel, including both its functional form and parameters, is derived so that when used in a nonlocal solver, it generates solutions that closely match high-fidelity data. The optimal kernel therefore acts as a homogenized nonlocal continuum model that accurately reproduces wave motion in a smaller-scale, more detailed model that can include multiple materials. We apply this technique to wave propagation within a heterogeneous bar with a periodic microstructure. Several one-dimensional numerical tests illustrate the accuracy of our algorithm. The optimal kernel is demonstrated to reproduce high-fidelity data for a composite material in applications that are substantially different from the problems used as training data.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Batched Sparse Linear Algebra (Final Report for Subcontract B648960)

This report finalizes design specifications for developing batched kernels for small tensor operations for unassembled matrix-free iterative solvers, batched solvers for partially assembled operators, and batched solvers with support for various sparse formats. The outcome of the project milestones is a set of interfaces to Batched Sparse LA solvers running on hardware accelerators for use in ECP Libraries and Applications. It is part of the development of sparse batched kernels, solvers/preconditioners as well as creating interoperability in xSDK libraries with sparse and dense batched functions to benefit ECP applications. The participants included representatives from ECP libraries (not limited to the xSDK project), applications, and vendors (AMD, Intel, and NVIDIA). Batched sparse linear algebra solvers form the new frontier for algorithmic development and performance engineering. Many applications (ECP and non-ECP alike) require simultaneous solutions of small linear systems of equations that are structurally sparse. To move towards high hardware utilization, it is important to provide these applications with appropriate interfaces to efficient batched sparse solvers running on modern hardware accelerators. We present 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 software portable between the major hardware accelerators from AMD, Intel, and NVIDIA. The presented interface specifications includes batched band, sparse iterative, and sparse direct solvers. This report summarizes progress in Kokkos Kernels and the xSDK libraries MAGMA, Ginkgo, hypre, SUNDIALS, and SuperLU_dist.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Enabling Efficient Sparse Computations using Linear Algebra Aware Compilers

This project developed the LAPIS compiler framework, built on the Multilevel Intermediate Representation (MLIR), to optimize sparse linear algebra operations and support performance portability across diverse architectures. The main innovation of LAPIS is the Kokkos dialect, which allows for lowering codes from a high productivity language to different architectures in an elegant way. The dialect also allows the conversion of lower-level MLIR code to C++ Kokkos code, facilitating the integration of scientific machine learning (SciML) models into applications. To extend LAPIS for distributed memory architectures, a new partition dialect was created to manage the distribution of sparse tensors and express communication patterns for sparse linear algebra operations. This dialect also supports the distributed execution of operators and includes algorithmic optimizations to minimize communication to improve performance. The project also demonstrates that MLIR can enable effective linear algebra-level optimizations, improving performance on different GPUs for both sparse and dense linear algebra kernels. Key applications of LAPIS include sparse linear algebra and graph kernels, TenSQL, a relational database management solution built on GraphBLAS, and the development of subgraph isomorphism and monomorphism kernels, showcasing performance portability. In summary, the LAPIS framework supports productivity, performance, portability, and distributed memory execution, while also enabling linear algebra-level optimizations that are challenging in traditional programming languages, with successful applications ranging from simple sparse linear algebra to complex graph kernels.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Enabling the Broader Use of MOOSE for Nuclear Energy and Other Simulation

This Final Scientific and Technical Report summarizes work performed under the Phase IIA SBIR project “Enabling the Broader Use of MOOSE for Nuclear Energy and Other Simulation” (DE-SC0020906) from August 2023 through August 2025. The objective of the Phase IIA effort was to mature and harden capabilities developed during Phase II, with the goal of enabling practical interoperability between Coreform’s isogeometric analysis (IGA) technologies and the Multiphysics Object-Oriented Simulation Environment (MOOSE), while improving robustness, performance, and scalability for complex, nuclear-relevant geometries. Over the course of Phase IIA, the project established and validated an extraction-based interoperability pathway between Coreform tools and MOOSE. A combined mesh and matrix format was defined collaboratively with MOOSE developers and integrated into the solver, enabling standard MOOSE workflows to operate on data exported from Coreform’s IGA and Flex Representation Method (FRM) pipelines. Early demonstrations validated architectural compatibility using linear solid mechanics problems, while later efforts focused on benchmark testing and external use. By the end of the project period, engineers at BWXT were able to independently set up and execute a simulation using the Coreform–MOOSE workflow and provide direct feedback that informed further refinement. In parallel, substantial effort was devoted to improving the robustness of trimmed U-spline construction for complex CAD geometries. A growing test suite of nuclear-relevant models was compiled through collaboration with multiple stakeholders and used to drive extensive bug fixing and reliability improvements. These efforts resulted in improved robustness and performance, including the addition of fallback capabilities that enhance reliability when the underlying commercial CAD kernel fails. Performance-oriented work progressed later in the project, with the development and demonstration of methods to decompose complex geometries into structured subregions and updated data representations to support more efficient solver processing. Additionally, extensive enhancements to threadsafe parallel data structures and trimming operations established a foundation for scalable processing of large assemblies. Collaboration with Sandia National Laboratories on the SGM geometric modeling kernel advanced to a functioning interface test case, positioning the workflow for future kernel integration. Overall, the Phase IIA effort successfully transitioned the project from architectural proof-of-concept to externally exercised, solver-integrated capability, while clarifying remaining technical challenges related to standardization, performance optimization, and kernel integration.

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