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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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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

SYCL for Performance Portability: Application Experience with Coupled Cluster Formalism in Quantum Chemistry on Exascale Systems

The exascale computing has brought unprecedented heterogeneity in node architectures, with systems such as Frontier and Aurora featuring diverse GPU accelerators, network connectivity among others. Ensuring performance portability across these platforms is a key challenge. To address this, we employ the SYCL programming model to develop portable, high-performance quantum chemistry workloads. As a representative application, we focus on the non-iterative Triples component of the coupled-cluster CCSD(T) method, a key driver in quantum chemistry. In this work, we report on our experience deploying SYCL-based implementations using both DPC++ and AdaptiveCPP across two flagship exascale platforms: OLCF Frontier with AMD MI250X GPUs and ALCF Aurora with Intel GPUs. Our results demonstrate that SYCL enables efficient, single-source implementations that scale to thousands of nodes, delivering performance on par with vendor-optimized HIP solutions. We highlight key insights into runtime behavior, kernel portability, and scaling characteristics, showing that SYCL offers a viable path for performance-portable computing.

Bagusetty, Abhishek [Argonne National Laboratory (↗
DOE OSTI2018

Tartan: Evaluating Modern GPU Interconnect via a Multi-GPU Benchmark Suite

In this paper, we fill the gap by proposing a multi-GPU benchmark suite named Tartan, which contains microbenchmarks, scale-up and scale-out applications. We then apply Tartan to evaluate the four latest types of modern GPU interconnects, i.e., PCI- e, NVLink-V1, NVLink-V2 and InfiniBand with GPUDirect- RDMA from two recently released NVIDIA super AI platforms as well as ORNL’s exascale prototype system. Based on empirical evaluation, we observe four new types of NUMA effects: three types are triggered by NVLink’s topology, connectivity and routing, while one type is caused by PCI-e (i.e., anti-locality). They are very important for performance tuning in multi-GPU environment. Our evaluation results show that, unless the current CPU-GPU master-slave programming model can be replaced, it is difficult for scale-up multi-GPU applications to really benefit from faster intra-node interconnects such as NVLinks; while for inter-node scale-out applications, although interconnect is more crucial to the overall performance, GPUDirect-RDMA appears to be not always the optimal choice.

HPC↗
DOE OSTI2023

Understanding Performance Portability of SYCL Kernels: A Case Study with the All-Pairs Distance Calculation in Bioinformatics on GPUs

SYCL is a portable programming model. Toward the goal of a better understanding of performance portability of SYCL kernels on GPUs, we select a bioinformatics kernel for computing the all-pairs distance as a case study. After migrating the kernel from CUDA to HIP and SYCL, we evaluate the performance of the CUDA, HIP, and SYCL kernels on NVIDIA V100 and AMD MI210 GPUs. We analyze the GPU instructions from the kernels to explain performance gaps between SYCL and CUDA/HIP. We hope that the findings are valuable for improving performance portability of SYCL.

Jin, Zheming↗
DOE OSTI2025

Implementing Directive-Based Deferred Execution for Effective Network Aggregation

Remote direct memory access technology provides an efficient mechanism for one-sided communication that can be leveraged to implement a distributed shared memory programming model. However, when applications generate large numbers of small, irregular messages, network congestion often arises. Existing solutions address this small message problem by facilitating message aggregation but typically require disruptive code transformations that detract from the algorithmic intent of applications, or can be limited by dependent operations on aggregated data between synchronisation points. A solution is to use a directive-assisted approach that enables compilers to transform code dependent on aggregated communication for deferred execution. This paper presents an algorithm that a compiler can use to implement and optimise deferred execution for code dependent on aggregated data, based on an "aggregation context" extension for the OpenSHMEM partitioned global address space library. This new capability addresses a key challenge of message aggregation, allowing its full potential to reduce network congestion and enhance programmability to be realised.

Welch, Aaron [ORNL]↗
DOE OSTI2018

Clacc: Translating OpenACC to OpenMP in Clang

OpenACC was launched in 2010 as a portable programming model for heterogeneous accelerators. Although various implementations already exist, no extensible, open-source, production-quality compiler support is available to the community. This deficiency poses a serious risk for HPC application developers targeting GPUs and other accelerators, and it limits experimentation and progress for the OpenACC specification. To address this deficiency, Clacc is a recent effort funded by the US Exascale Computing Project to develop production OpenACC compiler support for Clang and LLVM. A key feature of the Clacc design is to translate OpenACC to OpenMP to build on Clang's existing OpenMP compiler and runtime support. In this paper, we describe the Clacc goals and design. We also describe the challenges that we have encountered so far in our prototyping efforts, and we present some early performance results.

Denny, Joel↗
DOE OSTI2021

The Kokkos EcoSystem: Comprehensive Performance Portability For High Performance Computing

State of the art Engineering and Science codes have grown in complexity dramatically over the last two decades. As a consequence application teams have adopted more sophisticated development strategies, leveraging third party libraries, deploying comprehensive testing and using advanced debugging and profiling tools. In todays environment of diverse hardware platforms, these applications also desire performance portability - avoiding the need to duplicate work for various platforms - which makes it necessary that these tools and libraries also work across the various systems. The Kokkos EcoSystem provides that portable software stack. Based on the Kokkos Core Programming Model, the EcoSystem provides math libraries, interoperability capabilities with Python and Fortran, and Tools for analysing, debugging, and optimizing applications. In this paper we will provide an overview of the components, discuss some specific use cases, and highlight how co-designing these components enables a more developer friendly experience.

42 ENGINEERING↗
DOE OSTI2018

Visualization and Simulation of Carbon Structures with Higher Genus

The Computational Science Initiative (CSI) department at Brookhaven National Laboratory involves varied and interdisciplinary work through out all sciences. In particular, we worked within the realm of computational chemistry through the means of studying carbon nanotori structures via their visualization and simulation. Compounds like graphene and other carbon allotropes,such as the nanotorus, have been in the eye of scientists for several years due to their unique polyhex structures which provide unique topologies and therefore possibly unique material properties. C++ code to generate Cartesian coordinates for an arbitrary torus was utilized to allow the use of molecular editing and modeling programs, such as Avogadro or Visual Molecular Dynamics (VMD) to design multiple genus nanocarbon toroidal structures. Several files were generated that contained multiple genus to them, namely a double torus, triple torus, and quadruple torus, all based off of a single genus carbon nanotorus from previous said code. Bond angle information was then utilized through .report files generated from structures files (.xyz or .cml) to allow for vertices and thereby neighboring atoms to the vertices to be identified. With these identified atoms for the above multiple genus structures, as well as for the C240 buckyball fullerene and carbon nanotorus, we wrote C++ code to generate an adjacency matrix for each respective one. These matrices were then subsequently used to generate eigenvalues and eigenvectors through a Mathmatica function for each structure. Using these values we can study the energies of these systems and thereby its functionalities and properties.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

ECP SOLLVE: Validation and Verification Testsuite Status Update and Compiler Insight for OpenMP

The OpenMP language continues to evolve with every new specification release, as does the need to validate and verify the new features that have been implemented by the different vendors. With the release of OpenMP 5.0 and OpenMP 5.1, new target offload and host-based features have been introduced to the programming model. While OpenMP continues to grow in maturity, there is an observable growth in the number of compiler and hardware vendors that support OpenMP. In this manuscript, the main focus is on evaluating the conformity and OpenMP implementation progress of various compiler vendors such as Cray, IBM, GNU, Clang/LLVM, NVIDIA, and Intel. More specifically, the 4.5, 5.0, and 5.1 versions of the OpenMP specification are analyzed. For our experimental setup, the Crusher and Summit computing systems hosted by Oak Ridge National Lab’s Computing Facilities are utilized. The effort of vendor agnostic analysis of these implementations is especially valuable for application developers who are using new OpenMP features to accelerate their scientific codes. Insights are presented into the current implementation status of various vendors, the progression of specific compiler’s support for OpenMP overtime, the subset of OpenMP 4.5, 5.0, and 5.1 that is supported by all compilers, and examples of how our test suite has influenced discussion regarding the correct interpretation of the OpenMP specification. By evaluating OpenMP conformity of pre-Exascale computing systems, the aim is to detail progress and status of AMD + Cray ecosystem before the system and their OpenMP implementation is used for mission critical applications when the first Exascale Computer Frontier is made available to applications.

Huber, Thomas↗
DOE OSTI2019

Accelerating DCA++ (Dynamical Cluster Approximation) Scientific Application on the Summit supercomputer

Optimizing scientific applications on today’s accelerator-based high performance computing systems can be challenging, especially when multiple GPUs and CPUs with heterogeneous memories and persistent non-volatile memories are present. An example is Summit, an accelerator-based system at the Oak Ridge Leadership Computing Facility (OLCF) that is rated as the world’s fastest supercomputer to-date. New strategies are thus needed to expose the parallelism in legacy applications, while being amenable to efficient mapping to the underlying architecture.In this paper we discuss our experiences and strategies to port a scientific application, DCA++, to Summit. DCA++ is a highperformance research application that solves quantum manybody problems with a cutting edge quantum cluster algorithm, the dynamical cluster approximation.Our strategies aim to synergize the strengths of the different programming models in the code. These include: (a) streamlining the interactions between the CPU threads and the GPUs, (b) implementing computing kernels on the GPUs and decreasing CPU-GPU memory transfers, (c) allowing asynchronous GPU communications, and (d) increasing compute intensity by combining linear algebraic operations.Full-scale production runs using all 4600 Summit nodes attained a peak performance of 73.5 PFLOPS with a mixed precision implementation.We observed a perfect strong and weak scaling for the quantum Monte Carlo solver in DCA++, while encountering about 2× input/output (I/O) and MPI communication overhead on the time-to-solution for the full machine run. Our hardware agnostic optimizations are designed to alleviate the communication and I/O challenges observed, while improving the compute intensity and obtaining optimal performance on a complex, hybrid architecture like Summit.

Balduzzi, Giovanni↗
DOE OSTI2023

Status and Challenges of the Interaction Region Magnets for HL-LHC

About one hundred magnets of six different types shall be installed in the High Luminosity LHC (HL-LHC) in the years 2026-2028 at CERN. The magnets design, construction and test are based on CERN collaborations with institutes and industrial partners in USA, Spain, Italy, Japan and China. Three types of correctors are based on Nb-Ti technology and feature conductor peak fields in the 2 to 4 T range: for all of them the prototype phase has been successfully completed. The production is well advanced for the superferric correctors, and is starting for the canted cosine theta correctors and for the nested correctors. The separation and recombination Nb-Ti dipoles D1 and D2, with a 4.5-6 T bore field range, are both in the prototype phase after the completion of the short model program. The most challenging magnet, the Nb 3 Sn quadrupole with conductor peak field above 11 T, is in the prototype phase at CERN and halfway through the production phase in the USA. In this paper we will give, for each type of magnet, an overview of the main achievements obtained so far and we will outline the technical points still needing validation from the prototype program.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

The Quench Protection of Direct Wind Magnets

The direct wind magnets have several unique features. The conductor layout is characterized by thin single conductors wound over long lengths and separated from the other turns with thick layer of insulation. Moreover, there are several layers of winding. The strong non-uniformity in the magnetic field distribution results in different current and thermal margins for quenching in different regions. The quench protection modeling involves multi-physics coupling between electrical, thermal and magnetic transient. The material properties vary over time and location. This coupled with the complexity in the geometry adds to long computation times. The objective of this study is to understand the quench propagation in an EIC high inductance direct wind magnet which enables one to design appropriate quench protection strategies to protect the magnet. An advanced modeling program has been developed to simulate direct wind magnet quench. In conclusion, we validate theoretical simulations with experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Logically Parallel Communication for Fast MPI+Threads Applications

Supercomputing applications are increasingly adopting the MPI+threads programming model over the traditional "MPI everywhere" approach to better handle the disproportionate increase in the number of cores compared with other on-node resources. In practice, however, most applications observe a slower performance with MPI+threads primarily because of poor communication performance. Recent research efforts on MPI libraries address this bottleneck by mapping logically parallel communication, that is, operations that are not subject to MPI's ordering constraints to the underlying network parallelism. Domain scientists, however, typically do not expose such communication independence information because the existing MPI-3.1 standard's semantics can be limiting. Researchers had initially proposed user-visible endpoints to combat this issue, but such a solution requires intrusive changes to the standard (new APIs). The upcoming MPI-4.0 standard, on the other hand, allows applications to relax unneeded semantics and provides them with many opportunities to express logical communication parallelism. Here in this article, we show how MPI+threads applications can achieve high performance with logically parallel communication. Through application case studies, we compare the capabilities of the new MPI-4.0 standard with those of the existing one and user-visible endpoints (upper bound). Logical communication parallelism can boost the overall performance of an application by over 2x.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

ARENA: Asynchronous Reconfigurable Accelerator Ring to Enable Data-Centric Parallel Computing

The next generation HPC and data centers are likely to be reconfigurable and data-centric due to the trend of hardware specialization and the emergence of data-driven applications. In this work, we propose ARENA – an asynchronous reconfigurable accelerator ring architecture as a potential scenario on how the future HPC and data centers will be like. Despite using the coarse-grained reconfigurable arrays (CGRAs) as the substrate platform, our key contribution is not only the CGRA-cluster design itself, but also the ensemble of a new architecture and programming model that enables asynchronous tasking across a cluster of reconfigurable nodes, so as to bring specialized computation to the data rather than the reverse. We presume distributed data storage without asserting any prior knowledge on the data distribution. Hardware specialization occurs at runtime when a task finds the majority of data it requires are available at the present node. In other words, we dynamically generate specialized CGRA accelerators where the data reside. The asynchronous tasking for bringing computation to data is achieved by circulating the task token, which describes the dataflow graphs to be executed for a task, among the CGRA cluster connected by a fast ring network. Evaluations on a set of HPC and data-driven applications across different domains show that ARENA can provide better parallel scalability with reduced data movement (53.9 percent). Compared with contemporary compute-centric parallel models, ARENA can bring on average 4.37× speedup. The synthesized CGRAs and their task-dispatchers only occupy 2.93mm 2 chip area under 45nm process technology and can run at 800MHz with on average 759.8mW power consumption. ARENA also supports the concurrent execution of multi-applications, offering ideal architectural support for future high-performance parallel computing and data analytics systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A Data-Driven Methodology for Contextual Unit Commitment Using Regression Residuals

Day after day, system operators are faced with the challenge of taking unit commitment (UC) decisions under uncertain net load conditions. The standard operating procedure for taking UC decisions begins by leveraging auxiliary data on covariates (such as the day of the week or latest weather information) to generate a point prediction for net load, which is used in solving a deterministic UC problem. Such an approach, however, is known to deliver a notoriously poor out-of-sample (OOS) performance, as it completely disregards the stochastic nature of net load. While stochastic programming models explicitly represent uncertainty, they mostly do so using a generic set of scenarios that neglect covariate observations, squandering useful auxiliary data that could be harnessed to glean insights into uncertainty. In this article, we discuss a contextual stochastic optimization approach to UC, which effectively exploits covariate observations while explicitly assessing uncertainty so as to boost the OOS performance of UC decisions. The key thrust of our approach is to leverage regression models, along with their empirical residuals, to set up and solve sample average approximation problems. Not only do we prove that our approach satisfies the requisite conditions for asymptotic optimality and consistency laid out in (Kannan et al., 2022), but we also assess its performance on several case studies conducted using real-world data collected in California ISO and New York ISO grids. In conclusion, results show that the proposed approach can significantly improve OOS performance compared to alternative methods proposed in the literature under varying dataset sizes.

Yurdakul, Ogun↗
DOE OSTI2018

Self-Healing Attack-Resilient PMU Network for Power System Operation

In this paper, we propose a self-healing phasor measurement unit (PMU) network that exploits the features of dynamic and programmable configuration in a software-defined networking infrastructure to achieve resiliency against cyber-attacks. After a cyber-attack, the configuration of network switches is changed to isolate the compromised PMUs/phasor data concentrators to prevent further propagation of the attack; meanwhile, the disconnected yet uncompromised PMUs will be reconnected to the network to "self-heal" and thus restore the observability of the power system. Specifically, we formulate an integer linear programming model to minimize the overhead of the self-healing process (e.g., the recovery latency), while considering the constraints of power system observability, hardware resources, and network topology. We also propose a heuristic algorithm to decrease the computational complexity. Case studies of a PMU network based on the IEEE 30-bus and 118-bus systems are used to validate the effectiveness of the self-healing mechanism.

Cybersecurity↗
DOE OSTI2020

Impacts of Integrating Topology Reconfiguration and Vehicle-to-Grid Technologies on Distribution System Operation

Autonomous electric vehicles (AEVs) provide unique opportunities to cope with the uncertainties of distributed energy generation in distribution networks. But the effects are limited by both inherent radial topology and the behaviors of decentralized AEVs. As such, we investigate the potential benefits of dynamic distribution network reconfiguration (DDNR), taking into account AEVs' spatial-temporal availability and their charging demand. We propose a mixed integer programming model to optimally coordinate the charging/discharging of AEVs with DDNR, while satisfying AEVs' original travel plan. Numerical studies based on a test system overlaying the IEEE 33-node test feeder and Sioux Falls transportation network show that DDNR and AEV complement each other, which improves the operation of the distribution system. We also conduct sensitivity analyses on inputs including renewable fluctuation and AEVs penetration level.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Analysis of Validating and Verifying OpenACC Compilers 3.0 and Above

OpenACC is a high-level directive-based parallel programming model that can manage the sophistication of heterogeneity in architectures and abstract it from the users. The portability of the model across CPUs and accelerators has gained the model a wide variety of users. This means it is also crucial to analyze the reliability of the compilers’ implementations. To address this challenge, the OpenACC Validation and Verification team has proposed a validation testsuite to verify the OpenACC implementations across various compilers with an infrastructure for a more streamlined execution. This paper will cover the following aspects: (a) the new developments since the last publication on the testsuite, (b) outline the use of the infrastructure, (c) discuss tests that highlight our workflow process, (d) analyze the results from executing the testsuite on various systems, and (e) outline future developments.

Jarmusch, Aaron↗