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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 NTRS2000

HTMT-class Latency Tolerant Parallel Architecture for Petaflops Scale Computation

Computational Aero Sciences and other numeric intensive computation disciplines demand computing throughputs substantially greater than the Teraflops scale systems only now becoming available. The related fields of fluids, structures, thermal, combustion, and dynamic controls are among the interdisciplinary areas that in combination with sufficient resolution and advanced adaptive techniques may force performance requirements towards Petaflops. This will be especially true for compute intensive models such as Navier-Stokes are or when such system models are only part of a larger design optimization computation involving many design points. Yet recent experience with conventional MPP configurations comprising commodity processing and memory components has shown that larger scale frequently results in higher programming difficulty and lower system efficiency. While important advances in system software and algorithms techniques have had some impact on efficiency and programmability for certain classes of problems, in general it is unlikely that software alone will resolve the challenges to higher scalability. As in the past, future generations of high-end computers may require a combination of hardware architecture and system software advances to enable efficient operation at a Petaflops level. The NASA led HTMT project has engaged the talents of a broad interdisciplinary team to develop a new strategy in high-end system architecture to deliver petaflops scale computing in the 2004/5 timeframe. The Hybrid-Technology, MultiThreaded parallel computer architecture incorporates several advanced technologies in combination with an innovative dynamic adaptive scheduling mechanism to provide unprecedented performance and efficiency within practical constraints of cost, complexity, and power consumption. The emerging superconductor Rapid Single Flux Quantum electronics can operate at 100 GHz (the record is 770 GHz) and one percent of the power required by convention semiconductor logic. Wave Division Multiplexing optical communications can approach a peak per fiber bandwidth of 1 Tbps and the new Data Vortex network topology employing this technology can connect tens of thousands of ports providing a bi-section bandwidth on the order of a Petabyte per second with latencies well below 100 nanoseconds, even under heavy loads. Processor-in-Memory (PIM) technology combines logic and memory on the same chip exposing the internal bandwidth of the memory row buffers at low latency. And holographic storage photorefractive storage technologies provide high-density memory with access a thousand times faster than conventional disk technologies. Together these technologies enable a new class of shared memory system architecture with a peak performance in the range of a Petaflops but size and power requirements comparable to today's largest Teraflops scale systems. To achieve high-sustained performance, HTMT combines an advanced multithreading processor architecture with a memory-driven coarse-grained latency management strategy called "percolation", yielding high efficiency while reducing the much of the parallel programming burden. This paper will present the basic system architecture characteristics made possible through this series of advanced technologies and then give a detailed description of the new percolation approach to runtime latency management.

Sterling, Thomas↗
NASA NTRS2006

Programs for Testing Processor-in-Memory Computing Systems

The Multithreaded Microbenchmarks for Processor-In-Memory (PIM) Compilers, Simulators, and Hardware are computer programs arranged in a series for use in testing the performances of PIM computing systems, including compilers, simulators, and hardware. The programs at the beginning of the series test basic functionality; the programs at subsequent positions in the series test increasingly complex functionality. The programs are intended to be used while designing a PIM system, and can be used to verify that compilers, simulators, and hardware work correctly. The programs can also be used to enable designers of these system components to examine tradeoffs in implementation. Finally, these programs can be run on non-PIM hardware (either single-threaded or multithreaded) using the POSIX pthreads standard to verify that the benchmarks themselves operate correctly. [POSIX (Portable Operating System Interface for UNIX) is a set of standards that define how programs and operating systems interact with each other. pthreads is a library of pre-emptive thread routines that comply with one of the POSIX standards.]

Katz, Daniel S.↗
NASA NTRS2017

Hydrogen Balmer Line Broadening in Solar and Stellar Flares

The broadening of the hydrogen lines during flares is thought to result from increased charge (electron, proton) density in the flare chromosphere. However, disagreements between theory and modeling prescriptions have precluded an accurate diagnostic of the degree of ionization and compression resulting from flare heating in the chromosphere. To resolve this issue, we have incorporated the unified theory of electric pressure broadening of the hydrogen lines into the non-LTE radiative-transfer code RH. This broadening prescription produces a much more realistic spectrum of the quiescent, A0 star Vega compared to the analytic approximations used as a damping parameter in the Voigt profiles. We test recent radiative-hydrodynamic (RHD) simulations of the atmospheric response to high nonthermal electron beam fluxes with the new broadening prescription and find that the Balmer lines are overbroadened at the densest times in the simulations. Adding many simultaneously heated and cooling model loops as a 'multithread' model improves the agreement with the observations. We revisit the three component phenomenological flare model of the YZ CMi Megaflare using recent and new RHD models. The evolution of the broadening, line flux ratios, and continuum flux ratios are well-reproduced by a multithread model with high-flux nonthermal electron beam heating, an extended decay phase model, and a 'hot spot' atmosphere heated by an ultra relativistic electron beam with reasonable filling factors: approximately 0.1%, 1%, and 0.1% of the visible stellar hemisphere, respectively. The new modeling motivates future work to understand the origin of the extended gradual phase emission.

Kowalski, Adam F.↗
DOE OSTI2021

Revisiting Huffman Coding: Toward Extreme Performance on Modern GPU Architectures

Today's high-performance computing (HPC) applications are producing vast volumes of data, which are challenging to store and transfer efficiently during the execution, such that data compression is becoming a critical technique to mitigate the storage burden and data movement cost. Huffman coding is arguably the most efficient Entropy coding algorithm in information theory, such that it could be found as a fundamental step in many modern compression algorithms such as DEFLATE. On the other hand, today's HPC applications are more and more relying on the accelerators such as GPU on supercomputers, while Huffman encoding suffers from low throughput on GPUs, resulting in a significant bottleneck in the entire data processing. In this paper, we propose and implement an efficient Huffman encoding approach based on modern GPU architectures, which addresses two key challenges: (1) how to parallelize the entire Huffman encoding algorithm, including codebook construction, and (2) how to fully utilize the high memory-bandwidth feature of modern GPU architectures. The detailed contribution is fourfold. (1) We develop an efficient parallel codebook construction on GPUs that scales effectively with the number of input symbols. (2) We propose a novel reduction based encoding scheme that can efficiently merge the codewords on GPUs. (3) We optimize the overall GPU performance by leveraging the state-of-the-art CUDA APIs such as Cooperative Groups. (4) We evaluate our Huffman encoder thoroughly using six real-world application datasets on two advanced GPUs and compare with our implemented multithreaded Huffman encoder. Experiments show that our solution can improve the encoding throughput by up to 5.0× and 6.8× on NVIDIA RTX 5000 and V100, respectively, over the state-of-the-art GPU Huffman encoder, and by up to 3.3× over the multithread encoder on two 28-core Xeon Platinum 8280 CPUs.

Tian, Jiannan↗
DOE OSTI2020

Optimizing the hypre solver for manycore and GPU architectures

The solution of large-scale combustion problems with codes such as Uintah on modern computer architectures requires the use of multithreading and GPUs to achieve performance. Uintah uses a low-Mach number approximation that requires iteratively solving a large system of linear equations. The Hypre iterative solver has solved such systems in a scalable way for Uintah, but the use of OpenMP with Hypre leads to at least slowdown due to OpenMP overheads. The proposed solution uses the MPI Endpoints within Hypre, where each team of threads acts as a different MPI rank. This approach minimizes OpenMP synchronization overhead and performs as fast or (up to 1.44) faster than Hypre's MPI-only version, and allows the rest of Uintah to be optimized using OpenMP. The profiling of the GPU version of Hypre shows the bottleneck to be the launch overhead of thousands of micro-kernels. The GPU performance was improved by fusing these micro-kernels and was further optimized by using Cuda-aware MPI, resulting in an overall speedup of 1.16—1.44 compared to the baseline GPU implementation. The above optimization strategies were published in the International Conference on Computational Science 2020 [1]. This work extends the previously published research by carrying out the second phase of communication-centered optimizations in Hypre to improve its scalability on large-scale supercomputers. Additionally, this includes an efficient non-blocking inter-thread communication scheme, communication-reducing patch assignment, and expression of logical communication parallelism to a new version of the MPICH library that utilizes the underlying network parallelism [2]. The above optimizations avoid communication bottlenecks previously observed during strong scaling and improve performance by up to 2 on 256 nodes of Intel Knight's Landing processor.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

System Architecture Directions for Post-SoC/32-bit Networked Sensors

The emergence of low-power 32-bit Systems-on-Chip (SoCs), which integrate a 32-bit MCU, radio, and flash, presents an opportunity to re-examine design points and trade-offs at all levels of the system architecture of networked sensors. To this end, we develop a post-SoC/32-bit design point called Hamilton, showing that using integrated components enables a ~$7 core and shifts hardware modularity to design time. We study the interaction between hardware and embedded operating systems, identifying that (1) post-SoC motes provide lower idle current (5.9 μA) than traditional 16-bit motes, (2) 32-bit MCUs are a major energy consumer (e.g., tick increases idle current >50 times), comparable to radios, and (3) thread-based concurrency is viable, requiring only 8.3 μs of context switch time. We design a system architecture, based on a tickless multithreading operating system, with cooperative/adaptive clocking, advanced sensor abstraction, and preemptive packet processing. Its efficient MCU control improves concurrency with ~30% less energy consumption. Together, these developments set the system architecture for networked sensors in a new direction.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Andes Data Analysis System at the Oak Ridge Leadership Computing Facility

Andes is a (704)-node commodity-type Linux® cluster. Each of Andes’s 704 nodes contain two 16-core 3.0 GHz AMD EPYC 7302 processors with AMD’s Simultaneous Multithreading (SMT) Technology and 256GB of main memory. Andes also has nine large memory GPU nodes. These nodes each have 1TB of main memory and two NVIDIA K80 GPUs with two 14-core 2.30 GHz Intel Xeon processors with HT Technology.

AMD EPYC↗
DOE OSTI2022

Enabling Modular Autonomous Feedback‐Loops in Materials Science through Hierarchical Experimental Laboratory Automation and Orchestration

Abstract Materials acceleration platforms (MAPs) operate on the paradigm of integrating combinatorial synthesis, high‐throughput characterization, automatic analysis, and machine learning. Within a MAP, one or multiple autonomous feedback loops may aim to optimize materials for certain functional properties or to generate new insights. The scope of a given experiment campaign is defined by the range of experiment and analysis actions that are integrated into the experiment framework. Herein, the authors present a method for integrating many actions within a hierarchical experimental laboratory automation and orchestration (HELAO) framework. They demonstrate the capability of orchestrating distributed research instruments that can incorporate data from experiments, simulations, and databases. HELAO interfaces laboratory hardware and software distributed across several computers and operating systems for executing experiments, data analysis, provenance tracking, and autonomous planning. Parallelization is an effective approach for accelerating knowledge generation provided that multiple instruments can be effectively coordinated, which the authors demonstrate with parallel electrochemistry experiments orchestrated by HELAO. Efficient implementation of autonomous research strategies requires device sharing, asynchronous multithreading, and full integration of data management in experimental orchestration, which to the best of the authors’ knowledge, is demonstrated for the first time herein.

36 MATERIALS SCIENCE↗
DOE OSTI2019

eSHAFTS: Integrated and graphical drug design software based on 3D molecular similarity

With the development of computer technology, computer‐aided drug design (CADD) has become an important means for drug research and development, and its representative method is virtual screening. Various virtual screening platforms have emerged in an endless stream and play great roles in the field of drug discovery. With the increasing number of compound molecules, virtual screening platforms face two challenges: low fluency and low visibility of software operations. In this article, we present an integrated and graphical drug design software eSHAFTS based on three‐dimensional (3D) molecular similarity to overcome these shortcomings. Compared with other software, eSHAFTS has four main advantages, which are integrated molecular editing and drawing, interactive loading and analysis of proteins, multithread and multimode 3D molecular similarity calculation, and multidimensional information visualization. Experiments have verified its convenience, usability, and reliability. By using eSHAFTS, various tasks can be submitted and visualized in one desktop software without locally installing any dependent plug‐ins or software. The software installation package can be downloaded for free at http://lilab.ecust.edu.cn/home/resource.html . © 2019 Wiley Periodicals, Inc.

He, Gaoqi↗
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 OSTI2020

Asynchronous Richardson iterations: theory and practice

We consider asynchronous versions of the first- and second-order Richardson methods for solving linear systems of equations. These methods depend on parameters whose values are chosen a priori. We explore the parameter values that can be proven to give convergence of the asynchronous methods. This is the first such analysis for asynchronous second-order methods. We find that for the first-order method, the optimal parameter value for the synchronous case also gives an asynchronously convergent method. For the second-order method, the parameter ranges for which we can prove asynchronous convergence do not contain the optimal parameter values for the synchronous iteration. In practice, however, the asynchronous second-order iterations may still converge using the optimal parameter values, or parameter values close to the optimal ones, despite this result. We explore this behavior with a multithreaded parallel implementation of the asynchronous methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

CG-Kit: Code Generation Toolkit for performant and maintainable variants of source code applied to Flash-X hydrodynamics simulations

CG-Kit is a new Code Generation tool-Kit that we have developed as a part of the solution for portability and maintainability for multiphysics computing applications. The development of CG-Kit is rooted in the urgent need created by the shifting landscape of high-performance computing platforms and the algorithmic complexities of a particular large-scale multiphysics application: Flash-X. To efficiently use computing resources on a heterogeneous node, an application must have a map of computation to resources and a mechanism to move the data and computation to the resources according to the map. Most existing performance portability solutions are focussed on abstracting the expression of computations so that a unified source code can be specialized to run on different resources. However, such an approach is insufficient for a code like Flash-X, which has a multitude of code components that can be assembled in various permutations and combinations to form different instances of applications. Similar challenges apply to any code that has composability, where a single specified way of apportioning work among devices may not be optimal. Additionally, use cases arise where the optimal control flow of computation may differ for different devices while the underlying numerics remain identical. This combination leads to unique challenges including handling an existing large code base in Fortran and/or C/C++, subdivision of code into a great variety of units supporting a wide range of physics and numerical methods, different parallelization techniques for distributed and shared memory systems and accelerator devices, and heterogeneity of computing platforms requiring coexisting variants of parallel algorithms. All of these challenges demand that scientific software developers apply existing knowledge about domain applications, algorithms, and computing platforms to determine custom abstractions and granularity for code generation. There is a critical lack of tools to tackle those problems. CG-Kit is designed to fill this gap by providing a user with the ability to express their desired control flow and computation-to-resource map in the form a pseudocode-like recipe. It consists of standalone tools that can be combined into highly specific and, we argue, highly effective portability and maintainability toolchains. Here we present the design of our new tools: parametrized source trees, control flow graphs, and recipes. The tools are implemented in Python. They are agnostic to the programming language of the source code targeted for code generation. In conclusion, we demonstrate the capabilities of the toolkit with two examples, first, multithreaded variants of the basic AXPY operation, and second, variants of parallel algorithms within a hydrodynamics solver, called Spark, from Flash-X that operates on block-structured adaptive meshes.

Algorithmic portability↗
DOE OSTI2025

Introducing GPU Acceleration into the Python-Based Simulations of Chemistry Framework

We introduce the first version of GPU4P Y SCF, a module that provides GPU acceleration of methods in P Y SCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets comprising up to g functions using the Rys quadrature. As an illustration of how this can accelerate a quantum chemistry workflow, we describe how to use the ERIs efficiently in the integral-direct Hartree–Fock build and nuclear gradient construction. Benchmark calculations show a significant speedup of 2 orders of magnitude with respect to the multithreaded CPU Hartree–Fock code of P Y SCF and the performance comparable to other open-source GPU-accelerated quantum chemical packages, including GAMESS and QUICK, on a single NVIDIA A100 GPU.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Computational Benefit of GPU Optimization for the Atmospheric Chemistry Modeling

Abstract Global chemistry‐climate models are computationally burdened as the chemical mechanisms become more complex and realistic. Optimization for graphics processing units (GPU) may make longer global simulation with regional detail possible, but limited study has been done to explore the potential benefit for the atmospheric chemistry modeling. Hence, in this study, the second‐order Rosenbrock solver of the chemistry module of CAM4‐Chem is ported to the GPU to gauge potential speed‐up. We find that on the CPU, the fastest performance is achieved using the Intel compiler with a block interleaved memory layout. Different combinations of compiler and memory layout lead to ~11.02× difference in the computational time. In contrast, the GPU version performs the best when using a combination of fully interleaved memory layout with block size equal to the warp size, CUDA streams for independent kernels, and constant memory. Moreover, the most efficient data transfer between CPU and GPU is gained by allocating the memory contiguously during the data initialization on the GPU. Compared to one CPU core, the speed‐up of using one GPU alone reaches a factor of ~11.7× for the computation alone and ~3.82× when the data transfer between CPU and GPU is considered. Using one GPU alone is also generally faster than the multithreaded implementation for 16 CPU cores in a compute node and the single‐source solution (OpenACC). The best performance is achieved by the implementation of the hybrid CPU/GPU version, but rescheduling the workload among the CPU cores is required before the practical CAM4‐Chem simulation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

The Data Quality Monitoring Software for the CMS experiment at the LHC: past, present and future

The Data Quality Monitoring software is a central tool in the CMS experiment. It is used in the following key environments: (i) Online, for real-time detector monitoring; (ii) Offline, for the prompt-offline-feedback and final fine-grained data quality analysis and certification; (iii) Validation of all the reconstruction software production releases; (iv) Validation in Monte Carlo productions. Though the basic structure of the Run1 DQM system remains the same for Run2, between the Run1 and Run2 periods, the DQM system underwent substantial upgrades in many areas, not only to adapt to the surrounding infrastructure changes, but also to provide improvements to meet the growing needs of the collaboration with an emphasis on more sophisticated methods for evaluating data quality. We need to cope with the higher-energy and -luminosity proton-proton collision data, as well as the data from various special runs, such as Heavy Ion runs. In this contribution, we will describe the current DQM software, structure and workflow in the different environments. We then discuss the performance and our experiences with the DQM system in Run2. The main technical challenges which we have encountered and the solutions adopted during Run2 will also be discussed, including efficient use of memory in multithreading environments. Finally, we present the prospect of a future DQM upgrade with emphasis on functionality and long-term robustness for LHC Run3.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Bringing heterogeneity to the CMS software framework

The advent of computing resources with co-processors, for example Graphics Processing Units (GPU) or Field-Programmable Gate Arrays (FPGA), for use cases like the CMS High-Level Trigger (HLT) or data processing at leadership-class supercomputers imposes challenges for the current data processing frameworks. These challenges include developing a model for algorithms to offload their computations on the co-processors as well as keeping the traditional CPU busy doing other work. The CMS data processing framework, CMSSW, implements multithreading using the Intel Threading Building Blocks (TBB) library, that utilizes tasks as concurrent units of work. In this paper we will discuss a generic mechanism to interact effectively with non-CPU resources that has been implemented in CMSSW. In addition, configuring such a heterogeneous system is challenging. In CMSSW an application is configured with a configuration file written in the Python language. The algorithm types are part of the configuration. The challenge therefore is to unify the CPU and co-processor settings while allowing their implementations to be separate. We will explain how we solved these challenges while minimizing the necessary changes to the CMSSW framework. We will also discuss on a concrete example how algorithms would offload work to NVIDIA GPUs using directly the CUDA API.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Algorithmic Improvements to MCNP5 for High-Resolution Fusion Neutronics Analyses

Neutronics analyses of the ITER experimental fusion reactor rely on increasingly complex geometry models and estimates of energy-dependent neutron flux and radiation dose-rate distributions generated at ever higher resolutions. There are significant practical challenges with applying the Monte Carlo N-Particle (MCNP) continuous-energy transport code to high-resolution analyses. For models consisting of more than 100 000 surfaces and cells, geometry initialization can take several hours, thus slowing down model integration and transport analysis efforts. In multithreaded simulations, the amount of memory consumed by superimposed mesh tally data increases in proportion to the number of threads. This behavior limits either the tally resolution or the number of processor cores that can be utilized in the simulation. This paper describes algorithmic improvements that were implemented in a modified version of MCNP5 to overcome these limitations. These improvements are referred to as the Oak Ridge National Laboratory Transformative Neutronics (ORNL-TN) upgrade. Here, a comparison of the performance and memory usage of both MCNP5 and ORNL-TN on several relevant fusion neutronics models is presented. In these tests and in actual high-resolution neutronics analyses, ORNL-TN reduces geometry processing times from hours to a few seconds and increases in-memory mesh tally capacity from the order of 10 8 to 10 10 space-energy bins.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗