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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

An efficient and portable SIMD algorithm for charge/current deposition in Particle-In-Cell codes

In current computer architectures, data movement (from die to network) is by far the most energy consuming part of an algorithm (≈20pJ/word on-die to ≈10,000 pJ/word on the network). To increase memory locality at the hardware level and reduce energy consumption related to data movement, future exascale computers tend to use many-core processors on each compute nodes that will have a reduced clock speed to allow for efficient cooling. To compensate for frequency decrease, machine vendors are making use of long SIMD instruction registers that are able to process multiple data with one arithmetic operator in one clock cycle. SIMD register length is expected to double every four years. As a consequence, Particle-In-Cell (PIC) codes will have to achieve good vectorization to fully take advantage of these upcoming architectures. In this paper, we present a new algorithm that allows for efficient and portable SIMD vectorization of current/charge deposition routines that are, along with the field gathering routines, among the most time consuming parts of the PIC algorithm. Our new algorithm uses a particular data structure that takes into account memory alignment constraints and avoids gather/scat;ter instructions that can significantly affect vectorization performances on current CPUs. The new algorithm was successfully implemented in the 3D skeleton PIC code PICSAR and tested on Haswell Xeon processors (AVX2-256 bits wide data registers). Results show a factor of ×2 to ×2.5 speed-up in double precision for particle shape factor of orders 1–3. The new algorithm can be applied as is on future KNL (Knights Landing) architectures that will include AVX-512 instruction sets with 512 bits register lengths (8 doubles/16 singles). Program summary Program Title: vec_deposition Program Files doi:http://dx.doi.org/10.17632/nh77fv9k8c.1 Licensing provisions: BSD 3-Clause Programming language: Fortran 90 External routines/libraries: OpenMP > 4.0 Nature of problem: Exascale architectures will have many-core processors per node with long vector data registers capable of performing one single instruction on multiple data during one clock cycle. Data register lengths are expected to double every four years and this pushes for new portable solutions for efficiently vectorizing Particle-In-Cell codes on these future many-core architectures. One of the main hotspot routines of the PIC algorithm is the current/charge deposition for which there is no efficient and portable vector algorithm. Solution method: Here we provide an efficient and portable vector algorithm of current/charge deposition routines that uses a new data structure, which significantly reduces gather/scatter operations. Vectorization is controlled using OpenMP 4.0 compiler directives for vectorization which ensures portability across different architectures. Restrictions: Here we do not provide the full PIC algorithm with an executable but only vector routines for current/charge deposition. These scalar/vector routines can be used as library routines in your 3D Particle-In-Cell code. However, to get the best performances out of vector routines you have to satisfy the two following requirements: (1) Your code should implement particle tiling (as explained in the manuscript) to allow for maximized cache reuse and reduce memory accesses that can hinder vector performances. The routines can be used directly on each particle tile. (2) You should compile your code with a Fortran 90 compiler (e.g Intel, gnu or cray) and provide proper alignment flags and compiler alignment directives (more details in README file).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Path-accelerated stochastic molecular dynamics: Parallel-in-time integration using path integrals

Massively parallel computer architectures create new opportunities for the performance of long-time scale molecular dynamics (MD) simulations. Here, we introduce the path-accelerated molecular dynamics method that takes advantage of distributed computing to reduce the wall-clock time of MD simulation via parallelization with respect to stochastic MD time steps. The marginal distribution for the time evolution of a system is expressed in terms of a path integral, enabling the use of path sampling techniques to numerically integrate MD trajectories. By parallelizing the evaluation of the path action with respect to time and by initializing the path configurations from a nonequilibrium distribution, the algorithm enables significant speedups in terms of the length of MD trajectories that can be integrated in a given amount of wall-clock time. The method is demonstrated for Brownian dynamics, although it is generalizable to other stochastic equations of motion including open systems. We apply the method to two simple systems, a harmonic oscillator and a Lennard-Jones liquid, and we show that in comparison to the conventional Euler integration scheme for Brownian dynamics, the new method can reduce the wall-clock time for integrating trajectories of a given length by more than three orders of magnitude in the former system and more than two in the latter. This new method for parallelizing MD in the dimension of time can be trivially combined with algorithms for parallelizing the MD force evaluation to achieve further speedup.

Rosa-Raíces, Jorge L.↗
NASA NTRS1989

Advanced information processing system: Local system services

The Advanced Information Processing System (AIPS) is a multi-computer architecture composed of hardware and software building blocks that can be configured to meet a broad range of application requirements. The hardware building blocks are fault-tolerant, general-purpose computers, fault-and damage-tolerant networks (both computer and input/output), and interfaces between the networks and the computers. The software building blocks are the major software functions: local system services, input/output, system services, inter-computer system services, and the system manager. The foundation of the local system services is an operating system with the functions required for a traditional real-time multi-tasking computer, such as task scheduling, inter-task communication, memory management, interrupt handling, and time maintenance. Resting on this foundation are the redundancy management functions necessary in a redundant computer and the status reporting functions required for an operator interface. The functional requirements, functional design and detailed specifications for all the local system services are documented.

Burkhardt, Laura↗
NASA NTRS1988

Applications of an architecture design and assessment system (ADAS)

A new Architecture Design and Assessment System (ADAS) tool package is introduced, and a range of possible applications is illustrated. ADAS was used to evaluate the performance of an advanced fault-tolerant computer architecture in a modern flight control application. Bottlenecks were identified and possible solutions suggested. The tool was also used to inject faults into the architecture and evaluate the synchronization algorithm, and improvements are suggested. Finally, ADAS was used as a front end research tool to aid in the design of reconfiguration algorithms in a distributed array architecture.

Gray, F. Gail↗
DOE OSTI2014

Workshop on Software Productivity for Extreme-scale Science, January 13-14, 2014, Hilton Hotel, Rockville, MD

While emerging extreme-scale computing systems provide unprecedented resources for scientific discovery, DOE’s scientific communities now face a crisis in extreme-scale scientific software productivity due to a powerful confluence of factors: ongoing disruptive changes in computer architectures and new frontiers in modeling, simulation, and analysis of complex multiscale and multiphysics phenomena. Research in mission-critical science and energy problems has become increasingly dependent on high-performance computing, but productivity in extreme-scale scientific application development has not kept pace. The principal issues are (1) a significant lag between extreme-scale hardware and algorithmic innovations and their effective use in applications, leading to poorly scaling codes; (2) obstacles in the combined use of independently developed software components; (3) lack of agile yet rigorous software engineering practices for high-performance computing; and (4) failure to consider the entire lifecycle of large scientific software efforts, leading to fragile, complicated application codes that are increasingly difficult to enhance.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1989

Architectures for reasoning in parallel

The research conducted has dealt with rule-based expert systems. The algorithms that may lead to effective parallelization of them were investigated. Both the forward and backward chained control paradigms were investigated in the course of this work. The best computer architecture for the developed and investigated algorithms has been researched. Two experimental vehicles were developed to facilitate this research. They are Backpac, a parallel backward chained rule-based reasoning system and Datapac, a parallel forward chained rule-based reasoning system. Both systems have been written in Multilisp, a version of Lisp which contains the parallel construct, future. Applying the future function to a function causes the function to become a task parallel to the spawning task. Additionally, Backpac and Datapac have been run on several disparate parallel processors. The machines are an Encore Multimax with 10 processors, the Concert Multiprocessor with 64 processors, and a 32 processor BBN GP1000. Both the Concert and the GP1000 are switch-based machines. The Multimax has all its processors hung off a common bus. All are shared memory machines, but have different schemes for sharing the memory and different locales for the shared memory. The main results of the investigations come from experiments on the 10 processor Encore and the Concert with partitions of 32 or less processors. Additionally, experiments have been run with a stripped down version of EMYCIN.

Hall, Lawrence O.↗
DOE OSTI2018

The TENNLab Exploratory Neuromorphic Computing Framework

Spiking, neuromorphic computing systems are in a period of active exploration by the computing community. While they feature computational expressiveness beyond both von Neumann computing models and feed-forward neural networks, they are also challenging to design and program. The TENNLab exploratory neuromorphic computing framework is a software infrastructure, soon to be open-source, whose goal is to enable potential users of spiking, neuromorphic computing systems to develop applications and evaluate computing architectures, and for architecture researchers to develop and evaluate their architectures with a variety of applications. In this letter, we present the software architecture of the TENNLab framework.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Modeling and simulation of multiphase flows

This presentation provides an overview of the National Energy Technology Laboratory’s (NETL) multiphase computational fluid dynamics codes. The highly successful Multiphase Flows with Interphase eXchanges (MFIX) suite has been used to model a wide range of applications including post-combustion carbon capture, bioreactor optimization, and bio-FCC regeneration. MFIX-Exa, a state-of-the-art CFD code, developed under DOE’s Exascale Computing Project, is built on the AMReX software framework (https://amrex-codes.github.io/) and is designed to leverage modern accelerator-based compute architectures. This presentation further reviews the underlying physical models of both MFIX and MFIX-Exa and contrasts their similarities and differences. Examples of past and present CFD simulations will illustrate how scientific computing at NETL is being used not only for scientific exploration but also for design, optimization and scale-up of multiphase flow devices.

Musser, Jordan [NETL]↗
DOE OSTI2024

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1992

Fortran for the nineties

Fortran has largely enjoyed prominence for the past few decades as the computer programming language of choice for numerically intensive scientific, engineering, and process control applications. Fortran's well understood static language syntax has allowed resulting parsers and compiler optimizing technologies to often generate among the most efficient and fastest run-time executables, particularly on high-end scalar and vector supercomputers. Computing architectures and paradigms have changed considerably since the last ANSI/ISO Fortran release in 1978, and while FORTRAN 77 has more than survived, it's aged features provide only partial functionality for today's demanding computing environments. The simple block procedural languages have been necessarily evolving, or giving way, to specialized supercomputing, network resource, and object-oriented paradigms. To address these new computing demands, ANSI has worked for the last 12-years with three international public reviews to deliver Fortran 90. Fortran 90 has superseded and replaced ISO FORTRAN 77 internationally as the sole Fortran standard; while in the US, Fortran 90 is expected to be adopted as the ANSI standard this summer, coexisting with ANSI FORTRAN 77 until at least 1996. The development path and current state of Fortran will be briefly described highlighting the many new Fortran 90 syntactic and semantic additions which support (among others): free form source; array syntax; new control structures; modules and interfaces; pointers; derived data types; dynamic memory; enhanced I/O; operator overloading; data abstraction; user optional arguments; new intrinsics for array, bit manipulation, and system inquiry; and enhanced portability through better generic control of underlying system arithmetic models. Examples from dynamical astronomy, signal and image processing will attempt to illustrate Fortran 90's applicability to today's general scalar, vector, and parallel scientific and engineering requirements and object oriented programming paradigms. Time permitting, current work proceeding on the future development of Fortran 2000 and collateral standards will be introduced.

Himer, J. T.↗
DOE OSTI2019

O(N) Quantum Molecular Dynamics (QMD) Algorithms, Code Requirements, Release Notes, and Library Deployment

The Exascale Computing Project (ECP) Co-design Center for Particle Applications (CoPA) is addressing the challenges for particle applications to run on upcoming exascale computing architectures. This includes short- and long-range molecular dynamics (MD), particle-in-cell (PIC), and quantum molecular dynamics (QMD). This document addresses $\mathcal{O}(N)$ QMD. The goal of this CoPA team is to develop $\mathcal{O}(N)$ linear scaling methods for QMD optimized for new and next generation architectures. This will provide the capability to simulate larger systems and run for longer timeframes than is possible today. Focus is initially on the density matrix construction. This requires efficient matrix formats and linear algebra operations for distributed architectures. A significant reduction in the wallclock time for an MD timestep is necessary to achieve practical large scale QMD. Equally challenging is to develop scalable distributed implementations. This requires the exploration of efficient data formats (dense, sparse, etc.), data decomposition and distribution across compute nodes using block- and graph-based methods. Traditional programming models such as MPI/OpenMP, hybrid MPI/OpenMP/Accelerator, as well as asynchronous task-based models will be explored to achieve maximum parallelism. Parallelism at the level of a matrix operation, solver, and/or application needs to be explored to gain the most benefit on new and emerging architectures. This report serves as a “living document” of the additions and enhancements throughout the ECP CoPA project for $\mathcal{O}(N)$ QMD. The following sections address the applications we are working with, the quantum chemistry libraries (BML and PROGRESS), and our co-design exploration through the use of a proxy application.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Parallel Dynamics Simulation Using a Krylov-Schwarz Linear Solution Scheme

Fast dynamics simulation of large-scale power systems is a computational challenge because of the need to solve a large set of stiff, nonlinear differential-algebraic equations at every time step. The main bottleneck in dynamic simulations is the solution of a linear system during each nonlinear iteration of Newton’s method. In this paper, we present a parallel Krylov- Schwarz linear solution scheme that uses the Krylov subspacebased iterative linear solver GMRES with an overlapping restricted additive Schwarz preconditioner. As a result, performance tests of the proposed Krylov-Schwarz scheme for several large test cases ranging from 2,000 to 20,000 buses, including a real utility network, show good scalability on different computing architectures.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2006

Digital Front End for Wide-Band VLBI Science Receiver

An upgrade to the very-long-baseline-interferometry (VLBI) science receiver (VSR) a radio receiver used in NASA's Deep Space Network (DSN) is currently being implemented. The current VSR samples standard DSN intermediate- frequency (IF) signals at 256 MHz and after digital down-conversion records data from up to four 16-MHz baseband channels. Currently, IF signals are limited to the 265-to-375-MHz range, and recording rates are limited to less than 80 Mbps. The new digital front end, denoted the Wideband VSR, provides improvements to enable the receiver to process wider bandwidth signals and accommodate more data channels for recording. The Wideband VSR utilizes state-of-the-art commercial analog-to-digital converter and field-programmable gate array (FPGA) integrated circuits, and fiber-optic connections in a custom architecture. It accepts IF signals from 100 to 600 MHz, sampling the signal at 1.28 GHz. The sample data are sent to a digital processing module, using a fiber-optic link for isolation. The digital processing module includes boards designed around an Advanced Telecom Computing Architecture (ATCA) industry-standard backplane. Digital signal processing implemented in FPGAs down-convert the data signals in up to 16 baseband channels with programmable bandwidths from 1 kHz to 16 MHz. Baseband samples are transmitted to a computer via multiple Ethernet connections allowing recording to disk at rates of up to 1 Gbps.

Jongeling, Andre↗
NASA NTRS1975

Computer graphics in architecture and engineering

The present status of the application of computer graphics to the building profession or architecture and its relationship to other scientific and technical areas were discussed. It was explained that, due to the fragmented nature of architecture and building activities (in contrast to the aerospace industry), a comprehensive, economic utilization of computer graphics in this area is not practical and its true potential cannot now be realized due to the present inability of architects and structural, mechanical, and site engineers to rely on a common data base. Future emphasis will therefore have to be placed on a vertical integration of the construction process and effective use of a three-dimensional data base, rather than on waiting for any technological breakthrough in interactive computing.

Greenberg, D. P.↗
NASA NTRS2015

Integrated Medical Model Project - Overview and Summary of Historical Application

Introduction: The Integrated Medical Model (IMM) Project represents one aspect of NASA's Human Research Program (HRP) to quantitatively assess medical risks to astronauts for existing operational missions as well as missions associated with future exploration and commercial space flight ventures. The IMM takes a probabilistic approach to assessing the likelihood and specific outcomes of one hundred medical conditions within the envelope of accepted space flight standards of care over a selectable range of mission capabilities. A specially developed Integrated Medical Evidence Database (iMED) maintains evidence-based, organizational knowledge across a variety of data sources. Since becoming operational in 2011, version 3.0 of the IMM, the supporting iMED, and the expertise of the IMM project team have contributed to a wide range of decision and informational processes for the space medical and human research community. This presentation provides an overview of the IMM conceptual architecture and range of application through examples of actual space flight community questions posed to the IMM project. Methods: Figure 1 [see document] illustrates the IMM modeling system and scenario process. As illustrated, the IMM computational architecture is based on Probabilistic Risk Assessment techniques. Nineteen assumptions and limitations define the IMM application domain. Scenario definitions include crew medical attributes and mission specific details. The IMM forecasts probabilities of loss of crew life (LOCL), evacuation (EVAC), quality time lost during the mission, number of medical resources utilized and the number and type of medical events by combining scenario information with in-flight, analog, and terrestrial medical information stored in the iMED. In addition, the metrics provide the integrated information necessary to estimate optimized in-flight medical kit contents under constraints of mass and volume or acceptable level of mission risk. Results and Conclusions: Historically, IMM simulations support Science and Technology planning, Exploration mission planning, and ISS program operations by supplying simulation support, iMED data information, and subject matter expertise to Crew Health and Safety and the HRP. Upcoming release of IMM version 4.0 seeks to provide enhanced functionality to increase the quality of risk decisions made using the IMM through a more accurate representation of the real world system.

Myers, J.↗
DOE OSTI2020

Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure

The Massively Parallel Quantum Chemistry (MPQC) program is a 30-year-old project that enables facile development of electronic structure methods for molecules for efficient deployment to massively parallel computing architectures. Here, we describe the historical evolution of MPQC’s design into its latest (fourth) version, the capabilities and modular architecture of today’s MPQC, and how MPQC facilitates rapid composition of new methods as well as its state-of-the-art performance on a variety of commodity and high-end distributed-memory computer platforms.

Peng, Chong↗
DOE OSTI2017

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

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

97 MATHEMATICS AND COMPUTING↗