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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
DOE OSTI2024

h5bench: A unified benchmark suite for evaluating HDF5 I/O performance on pre‐exascale platforms

Summary Parallel I/O is a critical technique for moving data between compute and storage subsystems of supercomputers. With massive amounts of data produced or consumed by compute nodes, high‐performant parallel I/O is essential. I/O benchmarks play an important role in this process; however, there is a scarcity of I/O benchmarks representative of current workloads on HPC systems. Toward creating representative I/O kernels from real‐world applications, we have created h5bench , a set of I/O kernels that exercise hierarchical data format version 5 (HDF5) I/O on parallel file systems in numerous dimensions. Our focus on HDF5 is due to the parallel I/O library's heavy usage in various scientific applications running on supercomputing systems. The various tests benchmarked in the h5bench suite include I/O operations (read and write), data locality (arrays of basic data types and arrays of structures), array dimensionality (one‐dimensional arrays, two‐dimensional meshes, three‐dimensional cubes), I/O modes (synchronous and asynchronous). In this paper, we present the observed performance of h5bench executed along several of these dimensions on existing supercomputers (Cori and Summit) and pre‐exascale platforms (Perlmutter, Theta, and Polaris). h5bench measurements can be used to identify performance bottlenecks and their root causes and evaluate I/O optimizations. As the I/O patterns of h5bench are diverse and capture the I/O behaviors of various HPC applications, this study will be helpful to the broader supercomputing and I/O community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Self‐Consistent Convolutional Density Functional Approximations: Application to Adsorption at Metal Surfaces

The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals are available, but nearly all are based on the hierarchy of inputs commonly referred to as “Jacob's ladder.” This paper introduces an approach to construct XC functionals with inputs from convolutions of arbitrary kernels with the electron density, providing a route to move beyond Jacob's ladder. We derive the variational derivative of these functionals, showing consistency with the generalized gradient approximation (GGA), and provide equations for variational derivatives based on multipole features from convolutional kernels. A proof-of-concept functional, PBEq, which generalizes the PBEα framework with mathematical equation being a spatially-resolved function of the monopole of the electron density, is presented and implemented. It allows a single functional to use different GGAs at different spatial points in a system, while obeying PBE constraints. Analysis of the results underlines the importance of error cancellation and the XC potential in data-driven functional design. After testing on small molecules, bulk metals, and surface catalysts, the results indicate that this approach is a promising route to simultaneously optimize multiple properties of interest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

The Doomsday Equation and 50 years beyond: new perspectives on the human‐water system

In 1960, von Foerster et al. humorously predicted an abrupt transition in human population growth to occur in the mid‐21st century. Their so‐called ‘Doomsday’ emerged from either progressive degradation of a finite resource or faster‐than‐exponential growth of an increasingly resource‐use efficient population, though what constitutes this resource was not made explicit. At present, few dispute the claim that water is the most fundamental resource to sustainable human population growth. Multiple lines of evidence demonstrate that the global water system exhibits nontrivial dynamics linked to similar patterns in population growth. Projections of the global water system range from a finite carrying capacity regulated by accessible freshwater, or ‘peak renewable water,’ to punctuated evolution with new supplies and improved efficiency gained from technological and social innovation. These projections can be captured, to first order, by a single delay differential equation with human–water interactions parameterized as a delay kernel that links present water supply to the population history and its impacts on water resources. This kernel is a macroscopic representation of social, environmental, and technological factors operating in the human‐water system; however, the mathematical form remains unconstrained by available data. A related model of log‐periodic, power‐law growth confirms that global water use evolves through repeated periods of rapid growth and stagnation, a pattern remarkably consistent with historical anecdotes. Together, these models suggest a possible regime shift leading to a new phase of water innovation in the mid‐21st century that arises from delayed feedback between population growth and development of water resources. WIREs Water 2015, 2:407–414. doi: 10.1002/wat2.1080 This article is categorized under: Engineering Water > Planning Water

Parolari, Anthony J.↗
DOE OSTI2017

Optimal smoothing length scale for actuator line models of wind turbine blades based on Gaussian body force distribution: Wind energy, actuator line model

The actuator line model (ALM) is a commonly used method to represent lifting surfaces such as wind turbine blades within large-eddy simulations (LES). In the ALM, the lift and drag forces are replaced by an imposed body force that is typically smoothed over several grid points using a Gaussian kernel with some prescribed smoothing width e. To date, the choice of e has most often been based on numerical considerations related to the grid spacing used in LES. However, especially for finely resolved LES with grid spacings on the order of or smaller than the chord length of the blade, the best choice of e is not known. In this work, a theoretical approach is followed to determine the most suitable value of e, based on an analytical solution to the linearized inviscid flow response to a Gaussian force. We find that the optimal smoothing width eopt is on the order of 14%-25% of the chord length of the blade, and the center of force is located at about 13%-26% downstream of the leading edge of the blade for the cases considered. These optimal values do not depend on angle of attack and depend only weakly on the type of lifting surface. It is then shown that an even more realistic velocity field can be induced by a 2-D elliptical Gaussian lift-force kernel. Some results are also provided regarding drag force representation.

17 WIND ENERGY↗
DOE OSTI2019

Oak Ridge OpenSHMEM Benchmark Suite

The assessment of application performance is a fundamental task in high-performance computing (HPC). The OpenSHMEM Benchmark (OSB) suite is a collection of micro-benchmarks and mini-applications/compute kernels that have been ported to use OpenSHMEM. Some, like the NPB OpenSHMEM benchmarks, have been published before while most others have been used for evaluations but never formally introduced or discussed. This suite puts them together and is useful for assessing the performance of different use cases of OpenSHMEM. This offers system implementers a useful means of measuring performance and assessing the effects of new features as well as implementation strategies. The suite is also useful for application developers to assess the performance of the growing number of OpenSHMEM implementations that are emerging. In this paper, we describe the current set of codes available within the OSB suite, how they are intended to be used, and, where possible, a snapshot of their behavior on one of the OpenSHMEM implementations available to us. We also include detailed descriptions of every benchmark and kernel, focusing on how OpenSHMEM was used. This includes details on the enhancements we made to the benchmarks to support multithreaded variants. We encourage the OpenSHMEM community to use, review, and provide feedback on the benchmarks.

Naughton III, Thomas↗
DOE OSTI2022

Just-in-Time Compilation and Link-Time Optimization for OpenMP Target Offloading

Following the mass adoption of external accelerators for high performance computing, the overall performance of many applications has become increasingly dependent on relatively small accelerated kernels. As static analysis is fundamentally limited by dynamic values and external definitions, standard ahead-of-time compilation is not always sufficient to achieve the best performance. Furthermore, many users looking to port an existing application to run on an external accelerator will not want to fundamentally restructure their programs. These and other problems can be addressed through both link-time optimization (LTO) and just-in-time (JIT) compilation, but until now had sparse and inconsistent support from the compiler. In this work, we present a new compilation method that enables device-side LTO as well as a transparent JIT compilation tool-chain for OpenMP target offloading. Our contributions include an entirely new device linking and embedding scheme to enable LTO as well as a novel JIT engine to efficiently optimize OpenMP offloading regions at run-time. We also introduce a persistent caching system to improve end-to-end runtime using the JIT engine and minimize kernel launching overheads. We measure the performance of our LTO and JIT implementation via several real-world scientific applications. With our optimizations we observe significant improvements through LTO on large applications as well as significant end-to-end execution time improvement using JIT.

Tian, Shilei↗
DOE OSTI2024

IRIS Reimagined: Advancements in Intelligent Runtime System for Task-Based Programming

Task-based programming models are gaining traction in scientific computing. IRIS is a portable runtime system that exploits multiple heterogeneous programming systems and can discover available resources and manage multiple diverse programming systems (e.g., CUDA, Hexagon, HIP, Level Zero, OpenCL, and OpenMP) simultaneously. It accounts for the constraints of task dependencies and provides customizable scheduling policies to map those tasks to heterogeneous devices. In this paper, we present new capabilities added to IRIS to improve its portability for heterogeneous programming, build-friendliness, and performance efficiency. The new additions include vendor-specific kernel support, a runtime system with a foreign function interface to eliminate writing wrapper or boilerplate code for heterogeneous kernels, an easy-to-use and configurable CMake-based build environment, automatic and efficient data transfers and orchestration, and the Hunter and DAGGER toolchains to evaluate IRIS’s task scheduling algorithms.

Miniskar, Narasinga Rao↗
DOE OSTI2025

ChatPORT: Fine-Tuned LLM for Easy Code {PORT}ing

Fine-tuning existing LLMs for specialized tasks has become a very attractive alternative due to its low cost and quick development cycle. With many pre-trained LLMs available, it is an increasingly complex task to choose the correct model as the starting point or base model. In this work we discuss ChatPORT - a specialized fine-tuned LLM geared towards providing correctly translated codes from one programming model to another. We evaluate a number of base models and compare and contrast their features and characteristics that make them a viable starting point. In this paper, we focus on the OpenMP offload porting capabilities of ChatPORT. We build our training data using kernels from the Heterogeneous Computing Benchmarks (HeCBench) [12] and the OpenMP Validation and Verification suite [5] to fine-tune the base models. We then test the model using unseen kernels extracted from the HeCBench benchmark suite. Our results show that: (1) not all open LLMs geared towards HPC are aware of programming models like OpenMP, (2) although all base models benefit from fine-tuning they learn differently and produce different correctness rates, (3) depending on the memory size and compute resource available, different base models can be used for fine-tuning without significantly affecting the quality of transpiled code they generate, (4) fine-tuning improved the correctness rate of the LLM by an average of 43.2%, and (5) feedback-based training data further increased the correctness rate by an average of 6% over the LLMs tested.

Pophale, Swaroop [ORNL] (ORCID:0000000185446367)↗
DOE OSTI2016

Using Hybrid Model OpenSHMEM + CUDA to Implement the SHOC Benchmark Suite

This work describes the process of porting the Scalable HeterOgeneous Computing (SHOC) benchmark suite from the hybrid MPI + CUDA implementation to OpenSHMEM + CUDA. SHOC includes a wide variety of benchmark kernels used to measure accelerator performance in both single node and cluster configurations. The hybrid model implementation attempts to place all major computation on accelerator devices, and uses MPI to synchronize and aggregate results. In some cases, MPI Groups are used to gradually reduce the number of accelerators used for computation as the problem size drops. Porting this behavior to OpenSHMEM required implementing several synchronizing collective operations, and using SHMEM teams to replace MPI Group functionality. Benchmark results on a Cray XK7 system with one GPU per compute node show that SHMEM performance is equal to MPI performance in these hybrid tasks. These results and porting experience show that using OpenSHMEM for accelerator devices benefits from adding functionality for synchronization and teams, and would further benefit from adding support for communication within accelerator kernels.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

A Performance Study of Quantum ESPRESSO’s PWscf Code on Multi-core and GPU Systems

We describe the porting of PWscf (Plane-Wave Self Consistent Field), a key component of the Quantum ESPRESSO open-source suite of codes for materials modeling, to GPU systems using CUDA Fortran. Kernel loop directives (CUF kernels) have been extensively used in order to have a single source code for both CPU and GPU implementations. The results of the GPU version have been carefully validated and the performance of the code on several GPU systems (both x86 and POWER8 based) has been compared with traditional Intel multi-core (CPU only) systems. This current GPU version can reduce the time-to-solution by an average factor of 2–3 running two different input cases widely used as benchmarks on small and large high performance computing systems.

CUDA Fortran↗
DOE OSTI2017

Efficient Breadth First Search on Multi-GPU Systems Using GPU-Centric OpenSHMEM

NVSHMEM is an implementation of OpenSHMEM for NVIDIA GPUs which allows communication to be issued from inside CUDA kernels. In this work, we present an implementation of Breadth First Search for multi-GPU systems using NVSHMEM. We analyze the benefits and bottlenecks of moving fine-grained communication into CUDA kernels. Using our implementation of BFS, we achieve up to 75% improvement in performance compared to a CUDA-aware MPI-based implementation, in the best case.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Gluon transverse-momentum-dependent distributions from large-momentum effective theory

We demonstrate that gluon transverse-momentum-dependent parton distribution functions (TMDPDFs) can be extracted from lattice calculations of appropriate Euclidean correlations in large-momentum effective theory (LaMET). Based on perturbative calculations of gluon unpolarized and helicity TMDPDFs, we present a matching formula connecting them and their LaMET counterparts, where the latter are renormalized in a scheme facilitating lattice calculations and converted to the $\overline{MS}$ scheme. The hard matching kernel is given up to one-loop level. We also show that the perturbative result is independent of the prescription used for the pinch-pole singularity in the relevant correlations. Our results offer a guidance for the extraction of gluon TMDPDFs from lattice simulations, and have the potential to greatly facilitate perturbative calculations of the hard matching kernel.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Model selection and signal extraction using Gaussian Process regression

We present a novel computational approach for extracting localized signals from smooth background distributions. We focus on datasets that can be naturally presented as binned integer counts, demonstrating our procedure on the CERN open dataset with the Higgs boson signature, from the ATLAS collaboration at the Large Hadron Collider. Our approach is based on Gaussian Process (GP) regression — a powerful and flexible machine learning technique which has allowed us to model the background without specifying its functional form explicitly and separately measure the background and signal contributions in a robust and reproducible manner. Unlike functional fits, our GP-regression-based approach does not need to be constantly updated as more data becomes available. We discuss how to select the GP kernel type, considering trade-offs between kernel complexity and its ability to capture the features of the background distribution. We show that our GP framework can be used to detect the Higgs boson resonance in the data with more statistical significance than a polynomial fit specifically tailored to the dataset. Finally, we use Markov Chain Monte Carlo (MCMC) sampling to confirm the statistical significance of the extracted Higgs signature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Non-isometry, state dependence and holography

We establish an equivalence between non-isometry of quantum codes and state dependence of operator reconstruction, and discuss implications of this equivalence for holographic duality. Specifically, we define quantitative measures of non-isometry and state dependence and describe bounds relating these quantities. In the context of holography we show that, assuming known gravitational path integral results for overlaps between semiclassical states, non-isometric bulk-to-boundary maps with a trivial kernel are approximately isometric and bulk reconstruction approximately state-independent. In contrast, non-isometric maps with a non-empty kernel always lead to state-dependent reconstruction. We also show that if a global bulk-to-boundary map is non-isometric, then there exists a region in the bulk which is causally disconnected from the boundary. Finally, we conjecture that, under certain physical assumptions for the definition of the Hilbert space of effective field theory in AdS space, the presence of a global horizon implies a non-isometric global bulk-to-boundary map.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Elliptic polylogarithms and iterated integrals on elliptic curves. Part I: general formalism

We introduce a class of iterated integrals, defined through a set of linearly independent integration kernels on elliptic curves. As a direct generalization of multiple polylogarithms, we construct our set of integration kernels ensuring that they have at most simple poles, implying that the iterated integrals have at most logarithmic singularities. We study the properties of our iterated integrals and their relationship to the multiple elliptic polylogarithms from the mathematics literature. On the one hand, we find that our iterated integrals span essentially the same space of functions as the multiple elliptic polylogarithms. On the other, our formulation allows for a more direct use to solve a large variety of problems in high-energy physics. As a result, we demonstrate the use of our functions in the evaluation of the Laurent expansion of some hypergeometric functions for values of the indices close to half integers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

The soaring kite: a tale of two punctured tori

We consider the 5-mass kite family of self-energy Feynman integrals and present a systematic approach for constructing an ε-form basis, along with its differential equation pulled back onto the moduli space of two tori. Each torus is associated with one of the two distinct elliptic curves this family depends on. We demonstrate how the locations of relevant punctures, which are required to parametrize the full image of the kinematic space onto this moduli space, can be extracted from integrals over maximal cuts. A boundary value is provided such that the differential equation is systematically solved in terms of iterated integrals over g-kernels and modular forms. Then, the numerical evaluation of the master integrals is discussed, and important challenges in that regard are emphasized. In an appendix, we introduce new relations between g-kernels.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Non-perturbative quarkonium dissociation rates in strongly coupled quark-gluon plasma

Heavy quarks and quarkonia are versatile probes of the transport properties of the hot QCD medium produced in ultra-relativistic heavy-ion collisions (URHICs). A robust description of heavy-flavor transport coefficients requires a microscopic approach that treats the open and hidden heavy-flavor sectors on the same footing. Here, we employ the quantum many-body T -matrix formalism to evaluate the dissociation rates of heavy quarkonia in the quark-gluon plasma (QGP). The basic ingredient is the heavy-light T -matrix, which utilizes a nonperturbative driving kernel constrained by lattice-QCD data. Its resummation in a ladder series provides a much enhanced interaction strength compared to a previously used perturbative coupling to the quasiparticle partons in the QGP. The in-medium quarkonium properties, particularly their temperature-dependent binding energies, are obtained from selfconsistent calculations with the same interaction kernel, including interference effects (also referred to as the imaginary part of the heavy-quark potential) as well as off-shell parton spectral functions. We systematically investigate the interplay of these effects and elaborate on the connections to the dipole approximation used in effective field theory.

effective field theories of QCD↗