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NASA NTRS1995

Reflectometer distance measurement between parallel conductive plates

This report presents an analytic and experimental investigation of the measurement problem in which a reflectometer is used to determine the distance to a target that is a highly conductive surface parallel to the reflectometer antenna ground plane. These parallel surfaces constitute a waveguide (WG) which can contribute parasitic perturbations that seriously degrade the accuracy of the measurements. Two distinct parallel-plate-waveguide (PPWG) phenomena are described, and their effects on both frequency and time-domain reflectometers are considered. The time-domain processing approach was found to be superior to a representative frequency-domain phase-measurement approach because of less susceptibility to perturbations produced by edge reflections and immunity to phase capture. Experimental results are presented which show that a simple radiating system modification can suppress parallel-plate (PP) propagation. The addition of a thin layer of lossy mu-metal 'magnetic absorber' to the antenna ground plane allowed a measurement accuracy of 0.025 cm (0.01 in.) when a vector network analyzer (VNA) is used as a time-domain reflectometer.

Hearn, Chase P.↗

NASA NTRS1990

Magnetic pulsations at the quasi-parallel shock

The plasma and field properties of large-amplitude magnetic field pulsatins upstream from the quasi-parallel region of the earth's bow shock are examined in high time resolution using data from ISEE 1 and 2. The relative timing of the magnetic field profiles observed at the two spacecraft shows that some of the pulsations are convecting antisunward across the spacecraft while others are brief out/in motions of bow shock across the spacecraft. Pulsations with both timing signatures are the site of slowing and heating of the solar wind plasma. The ions tend to be only weakly heated in the convecting pulsations, while within the out/in pulsations the ion heating can be quite substantial but variable. This variation occurs not only from pulsation to pulsation but also from point to point within a given pulsation. In general, the hottest distributions within the out/in pulsations tend to occur in regions of lower density and field strength. Magnetic pulsations bear a number of similarities to previously identified hot diamagnetic cavity events as well as to more durable crossings of the quasi-parallel shock itself. These various phenomena may be different manifestations of the same basic physical processes, in particular the coupling of coherently reflected ions to the solar wind beam.

Thomsen, M. F.↗

NASA NTRS2001

Image Stability Requirements For a Geostationary Imaging Fourier Transform Spectrometer (GIFTS)

A Geostationary Imaging Fourier Transform Spectrometer (GIFTS) has been selected for the NASA New Millennium Program (NMP) Earth Observing-3 (EO-3) mission. Our paper will discuss one of the key GIFTS measurement requirements, Field of View (FOV) stability, and its impact on required system performance. The GIFTS NMP mission is designed to demonstrate new and emerging sensor and data processing technologies with the goal of making revolutionary improvements in meteorological observational capability and forecasting accuracy. The GIFTS payload is a versatile imaging FTS with programmable spectral resolution and spatial scene selection that allows radiometric accuracy and atmospheric sounding precision to be traded in near real time for area coverage. The GIFTS sensor combines high sensitivity with a massively parallel spatial data collection scheme to allow high spatial resolution measurement of the Earth's atmosphere and rapid broad area coverage. An objective of the GIFTS mission is to demonstrate the advantages of high spatial resolution (4 km ground sample distance - gsd) on temperature and water vapor retrieval by allowing sampling in broken cloud regions. This small gsd, combined with the relatively long scan time required (approximately 10 s) to collect high resolution spectra from geostationary (GEO) orbit, may require extremely good pointing control. This paper discusses the analysis of this requirement.

Bingham, G. E.↗

DOE OSTI2020

Efficient Treatment of Large Active Spaces through Multi-GPU Parallel Implementation of Direct Configuration Interaction

In this study, we have extended our graphical processing unit (GPU)-accelerated direct configuration interaction program to multiple devices, reducing iteration times for configuration spaces of 165 million determinants to only 3 s using NVIDIA P100 GPUs. Similar improvements in the one- and two-particle reduced density matrix formation allow for fast analytical energy gradients and electronic properties. Our parallel algorithm enables the calculation of arbitrarily large configuration spaces (limited only by available system memory), with iteration times of 13 min for an active space of 18 electrons in 18 orbitals (2.4 billion determinants) using six consumer grade NVIDIA 1080Ti GPUs. These advances enable routine molecular dynamics simulations, geometry optimizations, and absorption spectrum calculations for molecules with large configuration spaces, a task that has heretofore required massive computational effort. In this work, we demonstrate the utility of our program by generating the absorption spectrum for diphenyl acetylene at the floating occupation molecular orbital complete active space configuration interaction level of theory. Lastly, several active spaces were investigated to assess the dependence of spectral features on orbital space dimension.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Dynamical electron vortices in attosecond double photoionization of H 2

We study electron momentum vortices in single-photon double ionization of H 2 by time-delayed, counter-rotating, elliptically polarized attosecond pulses propagating along kˆ either parallel or perpendicular to the molecular axis R. For ˆk∥R, kinematical vortices occur similar to those found for He. For kˆ⊥R, we find dynamical vortex structures originating from an ellipticity-dependent interplay of 1 Σ$^{+}_{u}$ and 1 Π$^{+}_{u}$ continuum amplitudes. Furthermore, we propose a complete experiment to determine the magnitudes and relative phase of these amplitudes by varying pulse ellipticities and time delays.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS2003

Parallel Subconvolution Filtering Architectures

These architectures are based on methods of vector processing and the discrete-Fourier-transform/inverse-discrete- Fourier-transform (DFT-IDFT) overlap-and-save method, combined with time-block separation of digital filters into frequency-domain subfilters implemented by use of sub-convolutions. The parallel-processing method implemented in these architectures enables the use of relatively small DFT-IDFT pairs, while filter tap lengths are theoretically unlimited. The size of a DFT-IDFT pair is determined by the desired reduction in processing rate, rather than on the order of the filter that one seeks to implement. The emphasis in this report is on those aspects of the underlying theory and design rules that promote computational efficiency, parallel processing at reduced data rates, and simplification of the designs of very-large-scale integrated (VLSI) circuits needed to implement high-order filters and correlators.

Gray, Andrew A.↗

DOE OSTI2018

Parallel multiple-chain DRAM MCMC for large-scale geosteering inversion and uncertainty quantification

Geosteering is the proactive control of a wellbore placement based on the downhole measurements, aiming at maximizing economic production from the well. We report the recent development of azimuthal resistivity logging-whiledrilling (LWD) tools have a much larger depth of detection, thus sets higher demands for geosteering inversion as more unknown parameters need to be taken into account in the earth model to be inverted. For complicated nonlinear problems, traditional deterministic inversion methods are more likely to be trapped near local optima. In general, Markov chain Monte Carlo (MCMC) inversion methods are more capable of finding the global optimal solution and providing additional uncertainty analyses by sampling from the target distribution. However, MCMC methods usually have the problem of slow convergence. Even though optimization methods like delayed rejection (DR) and adaptive Metropolis (AM) were proposed to speed up the convergence, using MCMC methods to solve geosteering inversion problems may still incur unacceptable time cost. To reduce the sampling cost of MCMC methods, we use parallel multiple-chain DRAM MCMC methods to solve geosteering inverse problems and estimate the corresponding uncertainty. A clustering method, density-based spatial clustering of applications with noise (DBSCAN), is applied to select the best solution among many results. Lastly, the simulation results show that running many relatively short MCMC chains for one problem can obtain a similar result as running a long single chain. Besides, avoiding communications between multiple Markov chains during the sampling process yields almost linear scalability.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Parallel Algorithms for Efficient Computation of High-Order Line Graphs of Hypergraphs

This paper considers structures of systems beyond dyadic (pairwise) interactions and investigates mathematical modeling of multi-way interactions and connections as hypergraphs, where captured relationships among system entities are set-valued. To date, in most situations, entities in a hypergraph are considered connected as long as there is at least one common ``neighbor''. However, minimal commonality sometimes discards the ``strength'' of connections and interactions among groups. To this end, considering the ``width'' of a connection, referred to as the \emph{$s$-overlap} of neighbors, provides more meaningful insights into how closely the communities or entities interact with each other. In addition, $s$-overlap computation is the fundamental kernel to construct the line graph of a hypergraph, a low-order approximation of the hypergraph which can carry significant information about the original hypergraph. Subsequent stages of a data analytics pipeline then can apply highly-tuned graph algorithms on the line graph to reveal important features. Given a hypergraph, computing the $s$-overlaps by exhaustively considering all pairwise entities can be computationally prohibitive. To tackle this challenge, we develop efficient algorithms to compute $s$-overlaps and the corresponding line graph of a hypergraph. We propose several heuristics to avoid execution of redundant work and improve performance of the $s$-overlap computation. Our parallel algorithm, combined with these heuristics, is orders of magnitude (more than $10\times$) faster than the naive algorithm in all cases and the SpGEMM algorithm with filtration in most cases (especially with large $s$ value).

hypergraph algorithms, graph algorithms, parallel ↗

DOE OSTI2019

Parallel point defect identification in molecular dynamics simulations without post-processing: A compute and dump style for LAMMPS

Two classes for the molecular dynamics program LAMMPS – one compute style and one dump style – are presented that are designed to identify, count, and output point defects in cascade damage and related molecular dynamics simulations. The calculations are done in parallel across multiple MPI processes, and can be done at the same time as the original simulation. This drastically reduces storage requirements by eliminating the need to post-process every atom in the system. Non-cubic lattices, free surfaces, and large voids can be eliminated from the output by suitable choices of the reference lattice. The classes are derived from LAMMPS’s Dump and Compute classes, and pose no additional overhead to LAMMPS if they are not used.

42 ENGINEERING↗

NASA NTRS2004

Scalable Multiprocessor for High-Speed Computing in Space

A report discusses the continuing development of a scalable multiprocessor computing system for hard real-time applications aboard a spacecraft. "Hard realtime applications" signifies applications, like real-time radar signal processing, in which the data to be processed are generated at "hundreds" of pulses per second, each pulse "requiring" millions of arithmetic operations. In these applications, the digital processors must be tightly integrated with analog instrumentation (e.g., radar equipment), and data input/output must be synchronized with analog instrumentation, controlled to within fractions of a microsecond. The scalable multiprocessor is a cluster of identical commercial-off-the-shelf generic DSP (digital-signal-processing) computers plus generic interface circuits, including analog-to-digital converters, all controlled by software. The processors are computers interconnected by high-speed serial links. Performance can be increased by adding hardware modules and correspondingly modifying the software. Work is distributed among the processors in a parallel or pipeline fashion by means of a flexible master/slave control and timing scheme. Each processor operates under its own local clock; synchronization is achieved by broadcasting master time signals to all the processors, which compute offsets between the master clock and their local clocks.

Lux, James↗

DOE OSTI2018

Pseudo-dynamic Aspen Plus{sup R} Model of the Defense Waste Processing Facility - 18475

The Defense Waste Processing Facility (DWPF) at the Savannah River Site converts legacy high-level waste from the Cold War into borosilicate glass for permanent disposal in a geological repository. The waste sludge is chemically adjusted by the addition of acid, mixed with frit, and concentrated in the DWPF Chemical Process Cell (CPC) to ensure that the final glass has the desired properties. The resulting mixture is fed into the melter where the waste is melted and poured into stainless steel storage canisters. We present an Aspen Plus{sup R} model of the DWPF CPC, which is being developed to aid chemical processing decisions pertaining to the current flowsheet and to aid decisions regarding optimizing future processing. Given a waste feed composition with acid and frit additions, the model will predict the sludge and off-gas compositions throughout the processing, as well as the final melter feed composition. This allows different processing scenarios to be investigated easily, reducing the reliance on experimental testing, and hence saving time and money. The model has multiple potential applications, including calculating the acid and frit additions required to give acceptable glass properties, off-gas permitting, tracking mercury steam-stripped from the waste in the off-gas system, tracking flammable gases in the offgas system, investigating the effect of reducing air purges in the condensers, and general process optimization. The waste is processed in the CPC in batches, requiring dynamic simulation to track the time-dependent operations. Accurate modeling of the processing also requires calculations of phase and electrolyte chemical equilibria and parallel rate-dependent reactions. Due to existing technical limitations with dynamic simulation of the complex chemical system, we have adopted a pseudo-dynamic approach in which time intervals are treated as consecutive steady-state operations in Aspen Plus{sup R}. Thus, the model consists of ∼100 replicas of the processing vessel and its off-gas system, with the sludge output by one replica (representing one time interval) becoming the feed to the next (representing the next time interval). By examining the results from these replicas in sequence, one can see the time evolution of the model. This general approach can be used wherever simultaneous calculation of phase and electrolyte chemical equilibria in a dynamically evolving system is needed. In addition to describing the general structure and chemistry of the model, we present results from tests of the model against experimental data. These data are from laboratory-scale process simulations of the CPC with a nonradioactive waste sludge simulant. These tests include the model's predictions of the offgas composition, the sludge pH, and the final sludge composition. We will also discuss planned future developments of the model. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1989

Initial operating capability for the hypercluster parallel-processing test bed

The NASA Lewis Research Center is investigating the benefits of parallel processing to applications in computational fluid and structural mechanics. To aid this investigation, NASA Lewis is developing the Hypercluster, a multi-architecture, parallel-processing test bed. The initial operating capability (IOC) being developed for the Hypercluster is described. The IOC will provide a user with a programming/operating environment that is interactive, responsive, and easy to use. The IOC effort includes the development of the Hypercluster Operating System (HYCLOPS). HYCLOPS runs in conjunction with a vendor-supplied disk operating system on a Front-End Processor (FEP) to provide interactive, run-time operations such as program loading, execution, memory editing, and data retrieval. Run-time libraries, that augment the FEP FORTRAN libraries, are being developed to support parallel and vector processing on the Hypercluster. Special utilities are being provided to enable passage of information about application programs and their mapping to the operating system. Communications between the FEP and the Hypercluster are being handled by dedicated processors, each running a Message-Passing Kernel, (MPK). A shared-memory interface allows rapid data exchange between HYCLOPS and the communications processors. Input/output handlers are built into the HYCLOPS-MPK interface, eliminating the need for the user to supply separate I/O support programs on the FEP.

Cole, Gary L.↗

NASA NTRS1998

Integrated Task And Data Parallel Programming: Language Design

his research investigates the combination of task and data parallel language constructs within a single programming language. There are an number of applications that exhibit properties which would be well served by such an integrated language. Examples include global climate models, aircraft design problems, and multidisciplinary design optimization problems. Our approach incorporates data parallel language constructs into an existing, object oriented, task parallel language. The language will support creation and manipulation of parallel classes and objects of both types (task parallel and data parallel). Ultimately, the language will allow data parallel and task parallel classes to be used either as building blocks or managers of parallel objects of either type, thus allowing the development of single and multi-paradigm parallel applications. 1995 Research Accomplishments In February I presented a paper at Frontiers '95 describing the design of the data parallel language subset. During the spring I wrote and defended my dissertation proposal. Since that time I have developed a runtime model for the language subset. I have begun implementing the model and hand-coding simple examples which demonstrate the language subset. I have identified an astrophysical fluid flow application which will validate the data parallel language subset. 1996 Research Agenda Milestones for the coming year include implementing a significant portion of the data parallel language subset over the Legion system. Using simple hand-coded methods, I plan to demonstrate (1) concurrent task and data parallel objects and (2) task parallel objects managing both task and data parallel objects. My next steps will focus on constructing a compiler and implementing the fluid flow application with the language. Concurrently, I will conduct a search for a real-world application exhibiting both task and data parallelism within the same program m. Additional 1995 Activities During the fall I collaborated with Andrew Grimshaw and Adam Ferrari to write a book chapter which will be included in Parallel Processing in C++ edited by Gregory Wilson. I also finished two courses, Compilers and Advanced Compilers, in 1995. These courses complete my class requirements at the University of Virginia. I have only my dissertation research and defense to complete.

Grimshaw, Andrew S.↗

NASA NTRS1998

Integrated Task and Data Parallel Programming

This research investigates the combination of task and data parallel language constructs within a single programming language. There are an number of applications that exhibit properties which would be well served by such an integrated language. Examples include global climate models, aircraft design problems, and multidisciplinary design optimization problems. Our approach incorporates data parallel language constructs into an existing, object oriented, task parallel language. The language will support creation and manipulation of parallel classes and objects of both types (task parallel and data parallel). Ultimately, the language will allow data parallel and task parallel classes to be used either as building blocks or managers of parallel objects of either type, thus allowing the development of single and multi-paradigm parallel applications. 1995 Research Accomplishments In February I presented a paper at Frontiers 1995 describing the design of the data parallel language subset. During the spring I wrote and defended my dissertation proposal. Since that time I have developed a runtime model for the language subset. I have begun implementing the model and hand-coding simple examples which demonstrate the language subset. I have identified an astrophysical fluid flow application which will validate the data parallel language subset. 1996 Research Agenda Milestones for the coming year include implementing a significant portion of the data parallel language subset over the Legion system. Using simple hand-coded methods, I plan to demonstrate (1) concurrent task and data parallel objects and (2) task parallel objects managing both task and data parallel objects. My next steps will focus on constructing a compiler and implementing the fluid flow application with the language. Concurrently, I will conduct a search for a real-world application exhibiting both task and data parallelism within the same program. Additional 1995 Activities During the fall I collaborated with Andrew Grimshaw and Adam Ferrari to write a book chapter which will be included in Parallel Processing in C++ edited by Gregory Wilson. I also finished two courses, Compilers and Advanced Compilers, in 1995. These courses complete my class requirements at the University of Virginia. I have only my dissertation research and defense to complete.

Grimshaw, A. S.↗

DOE OSTI2019

Highly interactive, steered scientific workflows on HPC systems: optimizing design solutions

Scientific workflows are becoming increasingly important in high performance computing (HPC) settings, as the feasibility and appeal of many simultaneous heterogeneous tasks increases with increasing hardware capabilities. Currently no HPC-based workflow platform supports a dynamically adaptable workflow with interactive steering and analysis at run-time. Furthermore, for most workflow programs, compute resources are fixed for a given instance, resulting in a possible waste of expensive allocation resources when tasks are spawned and killed. Here we describe the design and testing of a run-time-interactive, adaptable, steered workflow tool capable of executing thousands of parallel tasks without an MPI programming model, using a database management system to facilitate task management through multiple live connections. We find that on the Oak Ridge Leadership Computing Facility pre-exascale Summit supercomputer it is possible to launch and interactively steer workflows with thousands of simultaneous tasks with negligible latency. For the case of particle simulation and analysis tasks that run for minutes to hours, this paradigm offers the prospect of a robust and efficient means to perform simulation-space exploration with on-the-fly analysis and adaptation.

Ossyra, John R↗

DOE OSTI2015

Roofline model toolkit: A practical tool for architectural and program analysis

We present preliminary results of the Roofline Toolkit for multicore, many core, and accelerated architectures. This paper focuses on the processor architecture characterization engine, a collection of portable instrumented micro benchmarks implemented with Message Passing Interface (MPI), and OpenMP used to express thread-level parallelism. These benchmarks are specialized to quantify the behavior of different architectural features. Compared to previous work on performance characterization, these microbenchmarks focus on capturing the performance of each level of the memory hierarchy, along with thread-level parallelism, instruction-level parallelism and explicit SIMD parallelism, measured in the context of the compilers and run-time environments. We also measure sustained PCIe throughput with four GPU memory managed mechanisms. By combining results from the architecture characterization with the Roofline model based solely on architectural specifications, this work offers insights for performance prediction of current and future architectures and their software systems. To that end, we instrument three applications and plot their resultant performance on the corresponding Roofline model when run on a Blue Gene/Q architecture.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Hydroxy double salts loaded with bioactive ions: Synthesis, intercalation mechanisms, and functional performance

The intercalation of the anions of diclofenac (Dic), naproxen (Nap), and valproic acid (Val) into three hydroxy double salts (HDSs) has been explored in this work. Experiments were performed with [Co{sub 1.2}Zn{sub 3.8}(OH){sub 8}](NO{sub 3}){sub 2}·2H{sub 2}O (CoZn-NO{sub 3}), [Ni{sub 2}Zn{sub 3}(OH){sub 8}](NO{sub 3}){sub 2}·2H{sub 2}O (NiZn-NO{sub 3}) and [Zn{sub 5}(OH){sub 8}](NO{sub 3}){sub 2}·2H{sub 2}O (Zn-NO{sub 3}). It proved possible to intercalate diclofenac and naproxen into all three HDSs. In contrast, Val could be intercalated into CoZn-NO{sub 3} but when it was reacted with Zn-NO{sub 3} the HDS structure was destroyed, and the product comprised ZnO. Successful intercalation was verified by X-ray diffraction, IR spectroscopy, and elemental microanalysis. Molecular dynamics simulations showed the Dic and Nap ions to arrange themselves in an “X” shape in the interlayer space, forming a bilayer. Val was found to adopt a position with its aliphatic groups parallel to the HDS layer, again in a bilayer. In situ time resolved X-ray diffraction experiments revealed that intercalation of Dic and Nap into CoZn-NO{sub 3} and Zn-NO{sub 3} is mechanistically complex, with a number of intermediate phases observed. In contrast, the intercalation of all three guests into NiZn-NO{sub 3} and of Val into CoZn-NO{sub 3} are simple one step reactions proceeding directly from the starting material to the product. The HDS-drug composites were found to have sustained release profiles. - Graphical abstract: Seven new drug intercalates of hydroxy double salts (HDSs) have been prepared and characterised. The intercalation mechanisms have been explored, and the drug release properties of the HDS/drug composites quantified. Display Omitted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Ab Initio Reactive Computer Aided Molecular Design

Few would dispute that theoretical chemistry tools can now provide keen insights into chemical phenomena. Yet the holy grail of efficient and reliable prediction of complex reactivity has remained elusive. Fortunately, recent advances in electronic structure theory based on the concepts of both element- and rank-sparsity, coupled with the emergence of new highly parallel computer architectures, have led to a significant increase in the time and length scales which can be simulated using first principles molecular dynamics. This then opens the possibility of new discovery-based approaches to chemical reactivity, such as the recently proposed ab initio nanoreactor. Here, we argue that due to these and other recent advances, the holy grail of computational discovery for complex chemical reactivity is rapidly coming within our reach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗