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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS2014

The Primordial Inflation Polarization Explorer (PIPER)

The Primordial Inflation Polarization ExploreR (Piper) is a balloon-borne cosmic microwave background (CMB) polarimeter designed to search for evidence of inflation by measuring the large-angular scale CMB polarization signal. Bicep2 recently reported a detection of B-mode power corresponding to the tensor-to-scalar ratio r = 0.2 on approximately 2 degree scales. If the Bicep2 signal is caused by inflationary gravitational waves (IGWs), then there should be a corresponding increase in B-mode power on angular scales larger than 18 degrees. Piper is currently the only suborbital instrument capable of fully testing and extending the Bicep2 results by measuring the B-mode power spectrum on angular scales theta θ = approximately 0.6 deg to 90 deg, covering both the reionization bump and recombination peak, with sensitivity to measure the tensor-to-scalar ratio down to r = 0.007, and four frequency bands to distinguish foregrounds. Piper will accomplish this by mapping 85% of the sky in four frequency bands (200, 270, 350, 600 GHz) over a series of 8 conventional balloon flights from the northern and southern hemispheres. The instrument has background-limited sensitivity provided by fully cryogenic (1.5 K) optics focusing the sky signal onto four 32×40-pixel arrays of time-domain multiplexed Transition-Edge Sensor (TES) bolometers held at 140 milli-Kelvin. Polarization sensitivity and systematic control are provided by front-end Variabledelay Polarization Modulators (VPMs), which rapidly modulate only the polarized sky signal at 3 Hz and allow Piper to instantaneously measure the full Stokes vector (I,Q,U,0V) for each pointing. We describe the Piper instrument and progress towards its first flight.

polarimeter↗
DOE OSTI2025

Numerically exact configuration interaction at quadrillion-determinant scale

The combinatorial growth of configuration interaction (CI) has long limited this formally exact quantum chemistry method to only the smallest molecules. Here, we report a numerically exact CI calculation exceeding one quadrillion (10 15 ) determinants, made possible by a lossless categorical compression strategy within the small-tensor-product distributed active space (STP-DAS) framework. This approach overcomes the traditional memory bottlenecks of CI by a numerically exact compression of the wavefunction representation and reformulating the most computationally demanding matrix–vector operations. Using this method, we performed a fully relativistic CI calculation of the ground state of HBrTe with over 10 15 complex-valued determinants in just 34.5 h on 1000 computing nodes—the largest CI calculation ever reported. We further achieved fast computation for systems with hundreds of billions of determinants on only a few compute nodes. Extensive benchmarks confirm that the method retains full numerical exactness while cutting memory and computational cost by orders of magnitude. Compared to previous state-of-the-art CI calculations, this work achieves a 1000 times increase in CI space, a 10 6 -fold increase in floating-point operations performed, and a 10 6 -fold improvement in computational speed.

Computational chemistry↗
DOE OSTI2025

Accelerating GNNs on GPU Sparse Tensor Cores through N:M Sparsity-Oriented Graph Reordering

Recent advancements in GPU hardware support have introduced the capability to leverage N:M sparse patterns for substantial performance gains. Graphs in Graph Neural Networks (GNNs) are typically sparse, but the sparsity is often irregular, not conforming to such sparse patterns. In this paper, we propose a novel graph reordering algorithm, the first of its kind, to reshape irregular graph data into the N:M structured sparse pattern at the tile level, allowing linear-algebra-based graph operations in GNNs to benefit from the N:M sparse hardware. The optimization is lossless, maintaining the accuracy of GNN. It can remove 98-100\% violations of the N:M sparse patterns at the vector level, and increase the proportion of conforming graphs in SuiteSparse collection from 5-9\% to 88.7-93.5\%. On A100 GPUs, the optimization accelerates Sparse Matrix Matrix (SpMM) by up to 43X (2.3X -- 7.5X on average) and speeds up the key graph operations in GNNs on real graphs by as much as 8.6X (3.5X on average).

artificial intelligence, graph neural networks↗
DOE OSTI2026

Scalable Quantum Monte Carlo Method for Polariton Chemistry via Mixed Block Sparsity and Tensor Hypercontraction Method

We present a reduced-scaling auxiliary-field quantum Monte Carlo (AFQMC) framework designed for large molecular systems and ensembles, with or without coupling to optical cavities. Our approach leverages the natural block sparsity of the Cholesky decomposition (CD) of electron repulsion integrals in molecular ensembles and employs tensor hypercontraction (THC) to efficiently compress low-rank Cholesky blocks. By representing the Cholesky vectors in a mixed format, keeping high-rank blocks in block-sparse form and compressing low-rank blocks with THC, we reduce the scaling of exchange-energy evaluation from quartic to robust cubic in the number of molecular orbitals N, while lowering memory from cubic toward quadratic. Benchmark analyses on one-, two-, and three-dimensional molecular ensembles (up to ∼1,200 orbitals) show that (a) the number of nonzeros in Cholesky tensors grows linearly with system size across dimensions; (b) the average numerical rank increases sublinearly and does not saturate at these sizes; and (c) rank heterogeneity─some blocks nearly full rank and many low rank, naturally motivates the proposed mixed block sparsity and THC scheme for efficient calculation of exchange energy. In conclusion, we demonstrate that the mixed scheme yields cubic wall-time scaling with favorable prefactors and preserves AFQMC accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Love symmetry in higher-dimensional rotating black hole spacetimes

We develop a method for constructing a 1-parameter family of globally-defined Love symmetry generators in rotating black hole spacetimes of general dimension. The key ingredient is to focus on the vicinity of the (physical) outer horizon, matching only the radial derivative and the outer horizon pole pieces of the Klein-Gordon operator in the black hole spacetime to the SL(2, ℝ) Casimir operator. After revisiting the 4D Kerr and 5D Myers-Perry cases, the procedure is illustrated on generalized Lense-Thirring spacetimes which describe a wide variety of slowly rotating black hole metrics in any number of dimensions. Such spacetimes are known to admit an extended tower of Killing tensor and Killing vector symmetries and, as demonstrated in this paper, allow for separability of the massive scalar wave equation in Myers-Perry-like coordinates. Interestingly, separability also occurs in the horizon-penetrating Painlevé–Gullstrand coordinates associated with the freely infalling observer who registers flat space around her all the way to singularity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Separability in consistent truncations

The separability of the Hamilton-Jacobi equation has a well-known connection to the existence of Killing vectors and rank-two Killing tensors. This paper combines this connection with the detailed knowledge of the compactification metrics of consistent truncations on spheres. The fact that both the inverse metric of such compactifications, as well as the rank-two Killing tensors can be written in terms of bilinears of Killing vectors on the underlying “round metric,” enables us to perform a detailed analyses of the separability of the Hamilton-Jacobi equation for consistent truncations. We introduce the idea of a separating isometry and show that when a consistent truncation, without reduction gauge vectors, has such an isometry, then the Hamilton-Jacobi equation is always separable. When gauge vectors are present, the gauge group is required to be an abelian subgroup of the separating isometry to not impede separability. We classify the separating isometries for consistent truncations on spheres, S n , for n = 2, …, 7, and exhibit all the corresponding Killing tensors. These results may be of practical use in both identifying when supergravity solutions belong to consistent truncations and generating separable solutions amenable to scalar probe calculations. Finally, while our primary focus is the Hamilton-Jacobi equation, we also make some remarks about separability of the wave equation.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1990

A computational procedure for the dynamics of flexible beams within multibody systems

The dynamic analysis of three dimensional elastic beams which experience large rotational and large deformational motions are examined. The beam motion is modeled using an inertial reference for the translational displacements and a body-fixed reference for the rotational quantities. Finite strain rod theories are then defined in conjunction with the beam kinematic description which accounts for the effects of stretching, bending, torsion, and transverse shear deformations. A convected coordinate representation of the Cauchy stress tensor and a conjugate strain definition is introduced to model the beam deformation. To treat the beam dynamics, a two-stage modification of the central difference algorithm is presented to integrate the translational coordinates and the angular velocity vector. The angular orientation is then obtained from the application of an implicit integration algorithm to the Euler parameter/angular velocity kinematical relation. The combined developments of the objective internal force computation with the dynamic solution procedures result in the computational preservation of total energy for undamped systems. The present methodology is also extended to model the dynamics of deployment/retrieval of the flexible members. A moving spatial grid corresponding to the configuration of a deployed rigid beam is employed as a reference for the dynamic variables. A transient integration scheme which accurately accounts for the deforming spatial grid is derived from a space-time finite element discretization of a Hamiltonian variational statement. The computational results of this general deforming finite element beam formulation are compared to reported results for a planar inverse-spaghetti problem.

Downer, Janice Diane↗
NASA NTRS1993

Modelling the Shuttle Remote Manipulator System: Another flexible model

High fidelity elastic system modeling algorithms are discussed. The particular system studied is the Space Shuttle Remote Manipulator System (RMS) undergoing full articulated motion. The model incorporates flexibility via a methodology the author has been developing. The technique is based in variational principles, so rigorous boundary condition generation and weak formulations for the associated partial differential equations are realized, yet the analyst need not integrate by parts. The methodology is formulated using vector-dyad notation with minimal use of tensor notation, therefore the technique is believed to be affable to practicing engineers. The objectives of this work are as follows: (1) determine the efficacy of the modeling method; and (2) determine if the method affords an analyst advantages in the overall modeling and simulation task. Generated out of necessity were Mathematica algorithms that quasi-automate the modeling procedure and simulation development. The project was divided into sections as follows: (1) model development of a simplified manipulator; (2) model development of the full-freedom RMS including a flexible movable base on a six degree of freedom orbiter (a rigid-body is attached to the manipulator end-effector); (3) simulation development for item 2; and (4) comparison to the currently used model of the flexible RMS in the Structures and Mechanics Division of NASA JSC. At the time of the writing of this report, items 3 and 4 above were not complete.

Barhorst, Alan A.↗
DOE OSTI2022

WUS256: An Adjoint Waveform Tomography Model of the Crust and Upper Mantle of the Western United States for Improved Waveform Simulations

Abstract We report a new model (WUS256) of radially anisotropic seismic wavespeeds of the crust and upper mantle of the western United States (WUS) obtained from adjoint waveform tomography for the purpose of improving synthetic waveform fits to observed data. WUS256 is based on inversion of over 94,000 waveforms from 72 earthquakes recorded by nearly 3,400 stations. We started with the SPiRaL global model (Simmons et al., 2021, https://doi.org/10.1093/gji/ggab277 ) and waveforms in the period band of 50–120 s. We followed a conservative multiscale inversion approach with eight stages and 256 total inversion iterations which enabled monotonic misfit reduction to 20‐s minimum‐period waves. WUS256 relied on time‐frequency (TF) phase misfits and a trust region limited memory Broyden–Fletcher–Goldfarb–Shanno (L‐BFGS) optimization. Hessian‐vector products were used to qualitatively assess model resolution. Results indicate that WUS256 has good coverage of the continental regions to depths of about 150 km and is able to resolve features on lateral scales of about 200 km. We quantify waveform fits by the reduction in TF and normalized amplitude difference misfits between WUS256 and the SPiRaL starting model. WUS256 significantly improves waveform fits with misfit reduction 64% for both inversion and validation data sets compared to the SPiRaL starting model and shows even better fits compared to other models. Waveform fits illustrate that WUS256 reproduces body‐waves, fundamental mode surface waves as well as late arriving dispersed and/or scattered short period surface waves. The improvement in waveform fit indicates that WUS256 can be used to reproduce path effects on regional complete waveforms and moment tensor inversions.

58 GEOSCIENCES↗
DOE OSTI2025

Ground state energy and magnetization curve of a frustrated magnetic system from real-time evolution on a digital quantum processor

Models of interacting many-body quantum systems that may realize new exotic phases of matter, notably quantum spin liquids, are challenging to study using even state-of-the-art classical methods such as tensor network simulations. Quantum computing provides a promising route for overcoming these difficulties to find ground states, dynamics, and more. In this paper, we argue that recently developed hybrid quantum-classical algorithms based on real-time evolution are promising methods for solving a particularly important model in the search for spin liquids, the antiferromagnetic Heisenberg model on the two-dimensional kagome lattice. We show how to construct efficient quantum circuits to implement time evolution for the model and to evaluate key observables on the quantum computer, and we argue that the method has favorable scaling with increasing system size. We then restrict to a 12-spin star plaquette from the kagome lattice and a related 8-spin system, and we give an empirical demonstration on these small systems that the hybrid algorithms can efficiently find the ground state energy and the magnetization curve. For these demonstrations, we use four levels of approximation: exact state vectors, exact state vectors with statistical noise from sampling, noisy classical emulators, and (for the 8-spin system only) real quantum hardware, specifically the Quantinuum H1-1 processor; for the noisy simulations and hardware demonstration, we also employ error mitigation strategies based on the symmetries of the Hamiltonian. Our results strongly suggest that these hybrid algorithms present a promising direction for studying quantum spin liquids and more generally for resolving important unsolved problems in condensed matter theory and beyond.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1998

EMG responses to maintain stance during multidirectional surface translations

To characterize muscle synergy organization underlying multidirectional control of stance posture, electromyographic activity was recorded from 11 lower limb and trunk muscles of 7 healthy subjects while they were subjected to horizontal surface translations in 12 different, randomly presented directions. The latency and amplitude of muscle responses were quantified for each perturbation direction. Tuning curves for each muscle were examined to relate the amplitude of the muscle response to the direction of surface translation. The latencies of responses for the shank and thigh muscles were constant, regardless of perturbation direction. In contrast, the latencies for another thigh [tensor fascia latae (TFL)] and two trunk muscles [rectus abdominis (RAB) and erector spinae (ESP)] were either early or late, depending on the perturbation direction. These three muscles with direction-specific latencies may play different roles in postural control as prime movers or as stabilizers for different translation directions, depending on the timing of recruitment. Most muscle tuning curves were within one quadrant, having one direction of maximal activity, generally in response to diagonal surface translations. Two trunk muscles (RAB and ESP) and two lower limb muscles (semimembranosus and peroneus longus) had bipolar tuning curves, with two different directions of maximal activity, suggesting that these muscle can play different roles as part of different synergies, depending on translation direction. Muscle tuning curves tended to group into one of three regions in response to 12 different directions of perturbations. Two muscles [rectus femoris (RFM) and TFL] were maximally active in response to lateral surface translations. The remaining muscles clustered into one of two diagonal regions. The diagonal regions corresponded to the two primary directions of active horizontal force vector responses. Two muscles (RFM and adductor longus) were maximally active orthogonal to their predicted direction of maximal activity based on anatomic orientation. Some of the muscles in each of the synergic regions were not anatomic synergists, suggesting a complex central organization for recruitment of muscles. The results suggest that neither a simple reflex mechanism nor a fixed muscle synergy organization is adequate to explain the muscle activation patterns observed in this postural control task. Our results are consistent with a centrally mediated pattern of muscle latencies combined with peripheral influence on muscle magnitude. We suggest that a flexible continuum of muscle synergies that are modifiable in a task-dependent manner be used for equilibrium control in stance.

NASA Discipline Neuroscience↗
DOE OSTI2024

Stress Dependency of Brittle Creep in Granite: Insights into Source Mechanisms and Parameters

Creep in rocks refers to the gradual deformation of rock material over time under the influence of constant stress. Characterizing these deformations is of great importance for engineering design, geotechnical assessment, mining operations, geological studies, and understanding natural hazards. While laboratory experiments and a variety of numerical approaches have offered explanations for microcrack interaction and damage accumulation under the three stages of creep (primary, secondary and tertiary) in conventional creep experiments, the micromechanisms of the fractures produced in brittle creep and its dependency on the applied stress have not been explored in detail. The present study focused on investigating the fracturing mechanisms that occur during creep-induced fracturing at different stress levels and estimation of the source parameters and energy budget components. A series of uniaxial compression creep experiments have been conducted at different stress level ratios (70%, 75%, 80% and 85%), to the unconfined compressive strength (UCS) of double-flawed Barre granite specimen. Creep measurements were complemented with the Acoustic Emission (AE) measurements. The creep-induced fractures were classified into double-couple (DC), compensated linear vector dipole (CLVD) and isotropic (ISO) components using the AE moment tensor decomposition technique. The results show that non-double-couple sources dominated during creep at all the specified stress levels; however, their proportions decreased as the stress level was increased. The source parameters estimation indicated a significant increase in the magnitude of the events and the radiated seismic energy with increasing levels of stress and a slight increase in the evaluated source radius and stress drop with increasing stress levels. Furthermore, this study contributes to the existing knowledge of creep-induced fracturing by providing insights into the fracturing mechanisms and the radiated seismic energy produced, which can be helpful for the development of improved models and strategies for rock engineering and geoscience applications.

58 GEOSCIENCES↗
DOE OSTI2014

Non-linear relativistic contributions to the cosmological weak-lensing convergence

Relativistic contributions to the dynamics of structure formation come in a variety of forms, and can potentially give corrections to the standard picture on typical scales of 100 Mpc. These corrections cannot be obtained by Newtonian numerical simulations, so it is important to accurately estimate the magnitude of these relativistic effects. Density fluctuations couple to produce a background of gravitational waves, which is larger than any primordial background. A similar interaction produces a much larger spectrum of vector modes which represent the frame-dragging rotation of spacetime. These can change the metric at the percent level in the concordance model at scales below the equality scale. Vector modes modify the lensing of background galaxies by large-scale structure. This gives in principle the exciting possibility of measuring relativistic frame dragging effects on cosmological scales. The effects of the non-linear tensor and vector modes on the cosmic convergence are computed and compared to first-order lensing contributions from density fluctuations, Doppler lensing, and smaller Sachs-Wolfe effects. The lensing from gravitational waves is negligible so we concentrate on the vector modes. We show the relative importance of this for future surveys such as Euclid and SKA. We find that these non-linear effects only marginally affect the overall weak lensing signal so they can safely be neglected in most analyses, though are still much larger than the linear Sachs-Wolfe terms. The second-order vector contribution can dominate the first-order Doppler lensing term at moderate redshifts and are actually more important for survey geometries like the SKA.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

A machine learning approach to determine the elastic properties of printed fiber-reinforced polymers

This work focuses on the simultaneous determination of the elastic constants and the fiber orientation state for a short fiber-reinforced polymer composite by performing a minimum of experimental tests. Here we introduce a methodology that enables the inverse determination of fiber orientation state and the in-situ polymer properties by performing tensile tests at the composite coupon level. We demonstrate the approach for the extrusion deposition additive manufacturing (EDAM) process to illustrate one application of the methodology, but the development is such that it can be applied to short fiber-reinforced polymer (SFRP) systems processed via other methods. Currently, developing composites additive manufacturing digital twins require extensive material characterization. In particular, the mechanical characterization of the orthotropic elastic properties of a composite involves extensive sample preparation and testing, therefore the elasticity tensor is generally populated using a micromechanics model. This, however, requires measuring the fiber orientation state in addition to knowing the constituent material properties. Experimentally measuring the fiber orientation state can be tedious and time consuming. Further, optical methods are limited to resolving the orientation of cylindrical fibers or cluster of non-cylindrical fibers, and computed tomography (CT) methods scan regions of volume that are much smaller than a full printed bead. Therefore, we propose a methodology, accelerated by machine learning, to identify the anisotropic mechanical properties and fiber orientation state at the same time. Early results show that inference of the fiber orientation and composite properties is possible with as few as three tensile tests. Our results show that a combination of the choice of the micromechanics model and reliable set of experiments can yield the nine elastic constants, as well as, the fiber orientation state.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Perturbations of nested branes with induced gravity

We study the behaviour of weak gravitational fields in models where a 4D brane is embedded inside a 5D brane equipped with induced gravity, which in turn is embedded in a 6D spacetime. We consider a specific regularization of the branes internal structures where the 5D brane can be considered thin with respect to the 4D one. We find exact solutions corresponding to pure tension source configurations on the thick 4D brane, and study perturbations at first order around these background solutions. To perform the perturbative analysis, we adopt a bulk-based approach and we express the equations in terms of gauge invariant and master variables using a 4D scalar-vector-tensor decomposition. We then propose an ansatz on the behaviour of the perturbation fields when the thickness of the 4D brane goes to zero, which corresponds to configurations where gravity remains finite everywhere in the thin limit of the 4D brane. We study the equations of motion using this ansatz, and show that they give rise to a consistent set of differential equations in the thin limit, from which the details of the internal structure of the 4D brane disappear. We conclude that the thin limit of the ''ribbon'' 4D brane inside the (already thin) 5D brane is well defined (at least when considering first order perturbations around pure tension configurations), and that the gravitational field on the 4D brane remains finite in the thin limit. We comment on the crucial role of the induced gravity term on the 5D brane.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Generalized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors

Accurate representation of intermolecular forces has been the central task of classical atomic simulations, known as molecular mechanics. Recent advancements in molecular mechanics models have put forward the explicit representation of permanent and/or induced electric multipole (EMP) moments. The formulas developed so far to calculate EMP interactions tend to have complicated expressions, especially in Cartesian coordinates, which can only be applied to a specific kernel potential function. For example, one needs to develop a new formula each time a new kernel function is encountered. The complication of these formalisms arises from an intriguing and yet obscured mathematical relation between the kernel functions and the gradient operators. Here, I uncover this relation via rigorous derivation and find that the formula to calculate EMP interactions is basically invariant to the potential kernel functions as long as they are of the form f(r), i.e., any Green’s function that depends on inter-particle distance. I provide an algorithm for efficient evaluation of EMP interaction energies, forces, and torques for any kernel f(r) up to any arbitrary rank of EMP moments in Cartesian coordinates. The working equations of this algorithm are essentially the same for any kernel f(r). Recently, a few recursive algorithms were proposed to calculate EMP interactions. Depending on the kernel functions, the algorithm here is about 4–16 times faster than these algorithms in terms of the required number of floating point operations and is much more memory efficient. I show that it is even faster than a theoretically ideal recursion scheme, i.e., one that requires 1 floating point multiplication and 1 addition per recursion step. This algorithm has a compact vector-based expression that is optimal for computer programming. The Cartesian nature of this algorithm makes it fit easily into modern molecular simulation packages as compared with spherical coordinate-based algorithms. A software library based on this algorithm has been implemented in C++11 and has been released.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Birefringence tests of gravity with multimessenger binaries

Extensions to General Relativity (GR) allow the polarization of gravitational waves (GW) from astrophysical sources to suffer from amplitude and velocity birefringence, which respectively induce changes in the ellipticity and orientation of the polarization tensor. Here, we introduce a multi-messenger approach to test this polarization behavior of GWs during their cosmological propagation using binary sources, for which the initial polarization is determined by the inclination and orientation angles of the orbital angular momentum vector with respect to the line of sight. In particular, we use spatially resolved radio imaging of the jet from a binary neutron star (BNS) merger to constrain the orientation angle and hence the emitted polarization orientation of the GW signal at the site of the merger, and compare to that observed on Earth by GW detectors. For GW170817, using past measurements of the inclination angle, we constrain the deviation from GR due to amplitude birefringence to κ A = $-0.12^{+0.60}_ {-0.61}$, while the velocity birefringence parameter κ V remains unconstrained. The inability to constrain κ V is due to the low amplitude of GW170817 in the Virgo detector, and measurements of the polarization orientation require information from a combination of multiple detectors with different alignments. For this reason, we also mock future BNS mergers with resolved afterglow proper motion and project that κ V could be constrained to a precision of 5 rad (corresponding to an angular shift of the GW polarization of δ φV ≈ 0.2 rad for a BNS at 100 Mpc) by a future network of third-generation ground-based GW detectors such as Cosmic Explorer and the radio High Sensitivity Array. Crucially, this velocity birefringence effect cannot be constrained with dark binary mergers as it requires polarization information at the emission time, which can be provided only by electromagnetic emission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Initial CEED API (CEED-MS10)

Key components of CEED software development involve fast finite element operator storage and evaluation, architecture optimizations, performant algorithms for all orders, global kernels for finite element operators, efficient use of the memory sub-system, optimal data locality and motion, enhanced scalability and parallelism, and fast tensor contractions. As ultimate goals of the project, CEED is exploring and identifying the best algorithms for the full range of discretizations and applying algorithmic and software development to support ECP applications’ needs. In this milestone, we initiated the development and implementation of a common CEED API consisting of two main components: low-level and high-level APIs. We accomplished the goal of having the low-level component ready for the release of CEED v1.0 in the next quarter, see CEED-MS13. In this report we also provide a highlight from CEED’s integration with the MARBL app and the corresponding Laghos miniapp. A main theme in this work has been the systematic transition of advanced algorithms, developed and tested in Laghos, to the large-scale multi-physics settings of the MARBL code. The low-level CEED API provides a set of FE kernels and components for writing new low-level kernels. Examples include: vector and sparse linear algebra, element matrix assembly over a batch of elements, partial assembly and action for efficient high-order operators like mass, diffusion, advection, etc. The main goal of the low-level API is to establish the basis for the high-level API. Also, identifying such low-level kernels and providing a reference implementation for them serves as the basis for collaboration with vendors and STs. Another goal for the low-level API is to make it easy for applications with their own discretization infrastructure, who do not want to switch directly to using the high-level CEED API, to still evaluate and use the core operations provided by the low-level API. One of the challenges with high-order methods is that a global sparse matrix is no longer a good representation of a high-order linear operator, both with respect to the FLOPs needed for its evaluation, as well as the memory transfer needed for a matvec. Thus, another important question we tried to address while developing the low-level API is: is it possible to abstract out in a natural and efficient way the different implementations and data structures that arise when dealing with various computational device types: CPUs, GPUs, etc. Fully answering this question is beyond the scope of this particular milestone, since that requires longer time as we develop and expand the devices we support. The future high-level API will be the frontend provided by CEED consisting of high-level abstractions such as meshes, finite element spaces and solutions, bilinear forms, solvers, etc. At this high-level, an important aspect of the API will be to provide a uniform abstraction layer for writing code in a portable manner. To achieve that, we plan to utilize the MPI programming model combined with a device abstraction layer (DAL) for finite element computations that we will develop. The DAL will serve as the bridge between the low- and the high-level APIs, allowing a variety of programming models to be used for the low-level kernel implementations. The software artifacts delivered as part of this milestone include an initial CEED API software implementation (libCEED) provided through the CEED website, http://ceed.exascaleproject.org and the CEED GitHub organization, http://github.com/ceed. In addition to details and results from the above R&D efforts, in this document we are also reporting on other project-wide activities performed in Q1 of FY18, including: the Nek5000 v17.0 MFEM v3.3.2 and PETSc v3.8 releases, collaborations with ECP/ST and SciDAC projects, the inaugural Nek5000 hackathon and various outreach activities.

97 MATHEMATICS AND COMPUTING↗