Two new computational methods for universal DNA barcoding: a benchmark using barcode sequences of bacteria, archaea, animals, fungi, and land plants.

PubMed

Tanabe, Akifumi S; Toju, Hirokazu

2013-01-01

Taxonomic identification of biological specimens based on DNA sequence information (a.k.a. DNA barcoding) is becoming increasingly common in biodiversity science. Although several methods have been proposed, many of them are not universally applicable due to the need for prerequisite phylogenetic/machine-learning analyses, the need for huge computational resources, or the lack of a firm theoretical background. Here, we propose two new computational methods of DNA barcoding and show a benchmark for bacterial/archeal 16S, animal COX1, fungal internal transcribed spacer, and three plant chloroplast (rbcL, matK, and trnH-psbA) barcode loci that can be used to compare the performance of existing and new methods. The benchmark was performed under two alternative situations: query sequences were available in the corresponding reference sequence databases in one, but were not available in the other. In the former situation, the commonly used "1-nearest-neighbor" (1-NN) method, which assigns the taxonomic information of the most similar sequences in a reference database (i.e., BLAST-top-hit reference sequence) to a query, displays the highest rate and highest precision of successful taxonomic identification. However, in the latter situation, the 1-NN method produced extremely high rates of misidentification for all the barcode loci examined. In contrast, one of our new methods, the query-centric auto-k-nearest-neighbor (QCauto) method, consistently produced low rates of misidentification for all the loci examined in both situations. These results indicate that the 1-NN method is most suitable if the reference sequences of all potentially observable species are available in databases; otherwise, the QCauto method returns the most reliable identification results. The benchmark results also indicated that the taxon coverage of reference sequences is far from complete for genus or species level identification in all the barcode loci examined. Therefore, we need to accelerate the registration of reference barcode sequences to apply high-throughput DNA barcoding to genus or species level identification in biodiversity research.

Two New Computational Methods for Universal DNA Barcoding: A Benchmark Using Barcode Sequences of Bacteria, Archaea, Animals, Fungi, and Land Plants

PubMed Central

Tanabe, Akifumi S.; Toju, Hirokazu

2013-01-01

Taxonomic identification of biological specimens based on DNA sequence information (a.k.a. DNA barcoding) is becoming increasingly common in biodiversity science. Although several methods have been proposed, many of them are not universally applicable due to the need for prerequisite phylogenetic/machine-learning analyses, the need for huge computational resources, or the lack of a firm theoretical background. Here, we propose two new computational methods of DNA barcoding and show a benchmark for bacterial/archeal 16S, animal COX1, fungal internal transcribed spacer, and three plant chloroplast (rbcL, matK, and trnH-psbA) barcode loci that can be used to compare the performance of existing and new methods. The benchmark was performed under two alternative situations: query sequences were available in the corresponding reference sequence databases in one, but were not available in the other. In the former situation, the commonly used “1-nearest-neighbor” (1-NN) method, which assigns the taxonomic information of the most similar sequences in a reference database (i.e., BLAST-top-hit reference sequence) to a query, displays the highest rate and highest precision of successful taxonomic identification. However, in the latter situation, the 1-NN method produced extremely high rates of misidentification for all the barcode loci examined. In contrast, one of our new methods, the query-centric auto-k-nearest-neighbor (QCauto) method, consistently produced low rates of misidentification for all the loci examined in both situations. These results indicate that the 1-NN method is most suitable if the reference sequences of all potentially observable species are available in databases; otherwise, the QCauto method returns the most reliable identification results. The benchmark results also indicated that the taxon coverage of reference sequences is far from complete for genus or species level identification in all the barcode loci examined. Therefore, we need to accelerate the registration of reference barcode sequences to apply high-throughput DNA barcoding to genus or species level identification in biodiversity research. PMID:24204702

Information processing using a single dynamical node as complex system

PubMed Central

Appeltant, L.; Soriano, M.C.; Van der Sande, G.; Danckaert, J.; Massar, S.; Dambre, J.; Schrauwen, B.; Mirasso, C.R.; Fischer, I.

2011-01-01

Novel methods for information processing are highly desired in our information-driven society. Inspired by the brain's ability to process information, the recently introduced paradigm known as 'reservoir computing' shows that complex networks can efficiently perform computation. Here we introduce a novel architecture that reduces the usually required large number of elements to a single nonlinear node with delayed feedback. Through an electronic implementation, we experimentally and numerically demonstrate excellent performance in a speech recognition benchmark. Complementary numerical studies also show excellent performance for a time series prediction benchmark. These results prove that delay-dynamical systems, even in their simplest manifestation, can perform efficient information processing. This finding paves the way to feasible and resource-efficient technological implementations of reservoir computing. PMID:21915110

Monte Carlo Perturbation Theory Estimates of Sensitivities to System Dimensions

DOE PAGES

Burke, Timothy P.; Kiedrowski, Brian C.

2017-12-11

Here, Monte Carlo methods are developed using adjoint-based perturbation theory and the differential operator method to compute the sensitivities of the k-eigenvalue, linear functions of the flux (reaction rates), and bilinear functions of the forward and adjoint flux (kinetics parameters) to system dimensions for uniform expansions or contractions. The calculation of sensitivities to system dimensions requires computing scattering and fission sources at material interfaces using collisions occurring at the interface—which is a set of events with infinitesimal probability. Kernel density estimators are used to estimate the source at interfaces using collisions occurring near the interface. The methods for computing sensitivitiesmore » of linear and bilinear ratios are derived using the differential operator method and adjoint-based perturbation theory and are shown to be equivalent to methods previously developed using a collision history–based approach. The methods for determining sensitivities to system dimensions are tested on a series of fast, intermediate, and thermal critical benchmarks as well as a pressurized water reactor benchmark problem with iterated fission probability used for adjoint-weighting. The estimators are shown to agree within 5% and 3σ of reference solutions obtained using direct perturbations with central differences for the majority of test problems.« less

Decoys Selection in Benchmarking Datasets: Overview and Perspectives

PubMed Central

Réau, Manon; Langenfeld, Florent; Zagury, Jean-François; Lagarde, Nathalie; Montes, Matthieu

2018-01-01

Virtual Screening (VS) is designed to prospectively help identifying potential hits, i.e., compounds capable of interacting with a given target and potentially modulate its activity, out of large compound collections. Among the variety of methodologies, it is crucial to select the protocol that is the most adapted to the query/target system under study and that yields the most reliable output. To this aim, the performance of VS methods is commonly evaluated and compared by computing their ability to retrieve active compounds in benchmarking datasets. The benchmarking datasets contain a subset of known active compounds together with a subset of decoys, i.e., assumed non-active molecules. The composition of both the active and the decoy compounds subsets is critical to limit the biases in the evaluation of the VS methods. In this review, we focus on the selection of decoy compounds that has considerably changed over the years, from randomly selected compounds to highly customized or experimentally validated negative compounds. We first outline the evolution of decoys selection in benchmarking databases as well as current benchmarking databases that tend to minimize the introduction of biases, and secondly, we propose recommendations for the selection and the design of benchmarking datasets. PMID:29416509

Benchmarking gate-based quantum computers

NASA Astrophysics Data System (ADS)

Michielsen, Kristel; Nocon, Madita; Willsch, Dennis; Jin, Fengping; Lippert, Thomas; De Raedt, Hans

2017-11-01

With the advent of public access to small gate-based quantum processors, it becomes necessary to develop a benchmarking methodology such that independent researchers can validate the operation of these processors. We explore the usefulness of a number of simple quantum circuits as benchmarks for gate-based quantum computing devices and show that circuits performing identity operations are very simple, scalable and sensitive to gate errors and are therefore very well suited for this task. We illustrate the procedure by presenting benchmark results for the IBM Quantum Experience, a cloud-based platform for gate-based quantum computing.

Computer simulation to predict energy use, greenhouse gas emissions and costs for production of fluid milk using alternative processing methods

USDA-ARS?s Scientific Manuscript database

Computer simulation is a useful tool for benchmarking the electrical and fuel energy consumption and water use in a fluid milk plant. In this study, a computer simulation model of the fluid milk process based on high temperature short time (HTST) pasteurization was extended to include models for pr...

ViSAPy: a Python tool for biophysics-based generation of virtual spiking activity for evaluation of spike-sorting algorithms.

PubMed

Hagen, Espen; Ness, Torbjørn V; Khosrowshahi, Amir; Sørensen, Christina; Fyhn, Marianne; Hafting, Torkel; Franke, Felix; Einevoll, Gaute T

2015-04-30

New, silicon-based multielectrodes comprising hundreds or more electrode contacts offer the possibility to record spike trains from thousands of neurons simultaneously. This potential cannot be realized unless accurate, reliable automated methods for spike sorting are developed, in turn requiring benchmarking data sets with known ground-truth spike times. We here present a general simulation tool for computing benchmarking data for evaluation of spike-sorting algorithms entitled ViSAPy (Virtual Spiking Activity in Python). The tool is based on a well-established biophysical forward-modeling scheme and is implemented as a Python package built on top of the neuronal simulator NEURON and the Python tool LFPy. ViSAPy allows for arbitrary combinations of multicompartmental neuron models and geometries of recording multielectrodes. Three example benchmarking data sets are generated, i.e., tetrode and polytrode data mimicking in vivo cortical recordings and microelectrode array (MEA) recordings of in vitro activity in salamander retinas. The synthesized example benchmarking data mimics salient features of typical experimental recordings, for example, spike waveforms depending on interspike interval. ViSAPy goes beyond existing methods as it includes biologically realistic model noise, synaptic activation by recurrent spiking networks, finite-sized electrode contacts, and allows for inhomogeneous electrical conductivities. ViSAPy is optimized to allow for generation of long time series of benchmarking data, spanning minutes of biological time, by parallel execution on multi-core computers. ViSAPy is an open-ended tool as it can be generalized to produce benchmarking data or arbitrary recording-electrode geometries and with various levels of complexity. Copyright © 2015 The Authors. Published by Elsevier B.V. All rights reserved.

SeSBench - An initiative to benchmark reactive transport models for environmental subsurface processes

NASA Astrophysics Data System (ADS)

Jacques, Diederik

2017-04-01

As soil functions are governed by a multitude of interacting hydrological, geochemical and biological processes, simulation tools coupling mathematical models for interacting processes are needed. Coupled reactive transport models are a typical example of such coupled tools mainly focusing on hydrological and geochemical coupling (see e.g. Steefel et al., 2015). Mathematical and numerical complexity for both the tool itself or of the specific conceptual model can increase rapidly. Therefore, numerical verification of such type of models is a prerequisite for guaranteeing reliability and confidence and qualifying simulation tools and approaches for any further model application. In 2011, a first SeSBench -Subsurface Environmental Simulation Benchmarking- workshop was held in Berkeley (USA) followed by four other ones. The objective is to benchmark subsurface environmental simulation models and methods with a current focus on reactive transport processes. The final outcome was a special issue in Computational Geosciences (2015, issue 3 - Reactive transport benchmarks for subsurface environmental simulation) with a collection of 11 benchmarks. Benchmarks, proposed by the participants of the workshops, should be relevant for environmental or geo-engineering applications; the latter were mostly related to radioactive waste disposal issues - excluding benchmarks defined for pure mathematical reasons. Another important feature is the tiered approach within a benchmark with the definition of a single principle problem and different sub problems. The latter typically benchmarked individual or simplified processes (e.g. inert solute transport, simplified geochemical conceptual model) or geometries (e.g. batch or one-dimensional, homogeneous). Finally, three codes should be involved into a benchmark. The SeSBench initiative contributes to confidence building for applying reactive transport codes. Furthermore, it illustrates the use of those type of models for different environmental and geo-engineering applications. SeSBench will organize new workshops to add new benchmarks in a new special issue. Steefel, C. I., et al. (2015). "Reactive transport codes for subsurface environmental simulation." Computational Geosciences 19: 445-478.

Toward benchmarking in catalysis science: Best practices, challenges, and opportunities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bligaard, Thomas; Bullock, R. Morris; Campbell, Charles T.

Benchmarking is a community-based and (preferably) community-driven activity involving consensus-based decisions on how to make reproducible, fair, and relevant assessments. In catalysis science, important catalyst performance metrics include activity, selectivity, and the deactivation profile, which enable comparisons between new and standard catalysts. Benchmarking also requires careful documentation, archiving, and sharing of methods and measurements, to ensure that the full value of research data can be realized. Beyond these goals, benchmarking presents unique opportunities to advance and accelerate understanding of complex reaction systems by combining and comparing experimental information from multiple, in situ and operando techniques with theoretical insights derived frommore » calculations characterizing model systems. This Perspective describes the origins and uses of benchmarking and its applications in computational catalysis, heterogeneous catalysis, molecular catalysis, and electrocatalysis. As a result, it also discusses opportunities and challenges for future developments in these fields.« less

Toward benchmarking in catalysis science: Best practices, challenges, and opportunities

DOE PAGES

Bligaard, Thomas; Bullock, R. Morris; Campbell, Charles T.; ...

2016-03-07

Benchmarking is a community-based and (preferably) community-driven activity involving consensus-based decisions on how to make reproducible, fair, and relevant assessments. In catalysis science, important catalyst performance metrics include activity, selectivity, and the deactivation profile, which enable comparisons between new and standard catalysts. Benchmarking also requires careful documentation, archiving, and sharing of methods and measurements, to ensure that the full value of research data can be realized. Beyond these goals, benchmarking presents unique opportunities to advance and accelerate understanding of complex reaction systems by combining and comparing experimental information from multiple, in situ and operando techniques with theoretical insights derived frommore » calculations characterizing model systems. This Perspective describes the origins and uses of benchmarking and its applications in computational catalysis, heterogeneous catalysis, molecular catalysis, and electrocatalysis. As a result, it also discusses opportunities and challenges for future developments in these fields.« less

Towards evidence-based computational statistics: lessons from clinical research on the role and design of real-data benchmark studies.

PubMed

Boulesteix, Anne-Laure; Wilson, Rory; Hapfelmeier, Alexander

2017-09-09

The goal of medical research is to develop interventions that are in some sense superior, with respect to patient outcome, to interventions currently in use. Similarly, the goal of research in methodological computational statistics is to develop data analysis tools that are themselves superior to the existing tools. The methodology of the evaluation of medical interventions continues to be discussed extensively in the literature and it is now well accepted that medicine should be at least partly "evidence-based". Although we statisticians are convinced of the importance of unbiased, well-thought-out study designs and evidence-based approaches in the context of clinical research, we tend to ignore these principles when designing our own studies for evaluating statistical methods in the context of our methodological research. In this paper, we draw an analogy between clinical trials and real-data-based benchmarking experiments in methodological statistical science, with datasets playing the role of patients and methods playing the role of medical interventions. Through this analogy, we suggest directions for improvement in the design and interpretation of studies which use real data to evaluate statistical methods, in particular with respect to dataset inclusion criteria and the reduction of various forms of bias. More generally, we discuss the concept of "evidence-based" statistical research, its limitations and its impact on the design and interpretation of real-data-based benchmark experiments. We suggest that benchmark studies-a method of assessment of statistical methods using real-world datasets-might benefit from adopting (some) concepts from evidence-based medicine towards the goal of more evidence-based statistical research.

Approximate methods in gamma-ray skyshine calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Faw, R.E.; Roseberry, M.L.; Shultis, J.K.

1985-11-01

Gamma-ray skyshine, an important component of the radiation field in the environment of a nuclear power plant, has recently been studied in relation to storage of spent fuel and nuclear waste. This paper reviews benchmark skyshine experiments and transport calculations against which computational procedures may be tested. The paper also addresses the applicability of simplified computational methods involving single-scattering approximations. One such method, suitable for microcomputer implementation, is described and results are compared with other work.

Parameters that affect parallel processing for computational electromagnetic simulation codes on high performance computing clusters

NASA Astrophysics Data System (ADS)

Moon, Hongsik

What is the impact of multicore and associated advanced technologies on computational software for science? Most researchers and students have multicore laptops or desktops for their research and they need computing power to run computational software packages. Computing power was initially derived from Central Processing Unit (CPU) clock speed. That changed when increases in clock speed became constrained by power requirements. Chip manufacturers turned to multicore CPU architectures and associated technological advancements to create the CPUs for the future. Most software applications benefited by the increased computing power the same way that increases in clock speed helped applications run faster. However, for Computational ElectroMagnetics (CEM) software developers, this change was not an obvious benefit - it appeared to be a detriment. Developers were challenged to find a way to correctly utilize the advancements in hardware so that their codes could benefit. The solution was parallelization and this dissertation details the investigation to address these challenges. Prior to multicore CPUs, advanced computer technologies were compared with the performance using benchmark software and the metric was FLoting-point Operations Per Seconds (FLOPS) which indicates system performance for scientific applications that make heavy use of floating-point calculations. Is FLOPS an effective metric for parallelized CEM simulation tools on new multicore system? Parallel CEM software needs to be benchmarked not only by FLOPS but also by the performance of other parameters related to type and utilization of the hardware, such as CPU, Random Access Memory (RAM), hard disk, network, etc. The codes need to be optimized for more than just FLOPs and new parameters must be included in benchmarking. In this dissertation, the parallel CEM software named High Order Basis Based Integral Equation Solver (HOBBIES) is introduced. This code was developed to address the needs of the changing computer hardware platforms in order to provide fast, accurate and efficient solutions to large, complex electromagnetic problems. The research in this dissertation proves that the performance of parallel code is intimately related to the configuration of the computer hardware and can be maximized for different hardware platforms. To benchmark and optimize the performance of parallel CEM software, a variety of large, complex projects are created and executed on a variety of computer platforms. The computer platforms used in this research are detailed in this dissertation. The projects run as benchmarks are also described in detail and results are presented. The parameters that affect parallel CEM software on High Performance Computing Clusters (HPCC) are investigated. This research demonstrates methods to maximize the performance of parallel CEM software code.

47 CFR 69.108 - Transport rate benchmark.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 47 Telecommunication 3 2010-10-01 2010-10-01 false Transport rate benchmark. 69.108 Section 69.108... Computation of Charges § 69.108 Transport rate benchmark. (a) For transport charges computed in accordance... interoffice transmission using the telephone company's DS1 special access rates. (b) Initial transport rates...

47 CFR 69.108 - Transport rate benchmark.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 47 Telecommunication 3 2011-10-01 2011-10-01 false Transport rate benchmark. 69.108 Section 69.108... Computation of Charges § 69.108 Transport rate benchmark. (a) For transport charges computed in accordance... interoffice transmission using the telephone company's DS1 special access rates. (b) Initial transport rates...

A heterogeneous computing accelerated SCE-UA global optimization method using OpenMP, OpenCL, CUDA, and OpenACC.

PubMed

Kan, Guangyuan; He, Xiaoyan; Ding, Liuqian; Li, Jiren; Liang, Ke; Hong, Yang

2017-10-01

The shuffled complex evolution optimization developed at the University of Arizona (SCE-UA) has been successfully applied in various kinds of scientific and engineering optimization applications, such as hydrological model parameter calibration, for many years. The algorithm possesses good global optimality, convergence stability and robustness. However, benchmark and real-world applications reveal the poor computational efficiency of the SCE-UA. This research aims at the parallelization and acceleration of the SCE-UA method based on powerful heterogeneous computing technology. The parallel SCE-UA is implemented on Intel Xeon multi-core CPU (by using OpenMP and OpenCL) and NVIDIA Tesla many-core GPU (by using OpenCL, CUDA, and OpenACC). The serial and parallel SCE-UA were tested based on the Griewank benchmark function. Comparison results indicate the parallel SCE-UA significantly improves computational efficiency compared to the original serial version. The OpenCL implementation obtains the best overall acceleration results however, with the most complex source code. The parallel SCE-UA has bright prospects to be applied in real-world applications.

A benchmarking tool to evaluate computer tomography perfusion infarct core predictions against a DWI standard.

PubMed

Cereda, Carlo W; Christensen, Søren; Campbell, Bruce Cv; Mishra, Nishant K; Mlynash, Michael; Levi, Christopher; Straka, Matus; Wintermark, Max; Bammer, Roland; Albers, Gregory W; Parsons, Mark W; Lansberg, Maarten G

2016-10-01

Differences in research methodology have hampered the optimization of Computer Tomography Perfusion (CTP) for identification of the ischemic core. We aim to optimize CTP core identification using a novel benchmarking tool. The benchmarking tool consists of an imaging library and a statistical analysis algorithm to evaluate the performance of CTP. The tool was used to optimize and evaluate an in-house developed CTP-software algorithm. Imaging data of 103 acute stroke patients were included in the benchmarking tool. Median time from stroke onset to CT was 185 min (IQR 180-238), and the median time between completion of CT and start of MRI was 36 min (IQR 25-79). Volumetric accuracy of the CTP-ROIs was optimal at an rCBF threshold of <38%; at this threshold, the mean difference was 0.3 ml (SD 19.8 ml), the mean absolute difference was 14.3 (SD 13.7) ml, and CTP was 67% sensitive and 87% specific for identification of DWI positive tissue voxels. The benchmarking tool can play an important role in optimizing CTP software as it provides investigators with a novel method to directly compare the performance of alternative CTP software packages. © The Author(s) 2015.

Higher-Order Adaptive Finite-Element Methods for Kohn-Sham Density Functional Theory

DTIC Science & Technology

2012-07-03

systems studied, we observe diminishing returns in computational savings beyond the sixth-order for accuracies commensurate with chemi- cal accuracy...calculations. Further, we demonstrate the capability of the proposed approach to compute the electronic structure of materials systems contain- ing a...benchmark systems studied, we observe diminishing returns in computational savings beyond the sixth-order for accuracies commensurate with chemical accuracy

Towards accurate modeling of noncovalent interactions for protein rigidity analysis.

PubMed

Fox, Naomi; Streinu, Ileana

2013-01-01

Protein rigidity analysis is an efficient computational method for extracting flexibility information from static, X-ray crystallography protein data. Atoms and bonds are modeled as a mechanical structure and analyzed with a fast graph-based algorithm, producing a decomposition of the flexible molecule into interconnected rigid clusters. The result depends critically on noncovalent atomic interactions, primarily on how hydrogen bonds and hydrophobic interactions are computed and modeled. Ongoing research points to the stringent need for benchmarking rigidity analysis software systems, towards the goal of increasing their accuracy and validating their results, either against each other and against biologically relevant (functional) parameters. We propose two new methods for modeling hydrogen bonds and hydrophobic interactions that more accurately reflect a mechanical model, without being computationally more intensive. We evaluate them using a novel scoring method, based on the B-cubed score from the information retrieval literature, which measures how well two cluster decompositions match. To evaluate the modeling accuracy of KINARI, our pebble-game rigidity analysis system, we use a benchmark data set of 20 proteins, each with multiple distinct conformations deposited in the Protein Data Bank. Cluster decompositions for them were previously determined with the RigidFinder method from Gerstein's lab and validated against experimental data. When KINARI's default tuning parameters are used, an improvement of the B-cubed score over a crude baseline is observed in 30% of this data. With our new modeling options, improvements were observed in over 70% of the proteins in this data set. We investigate the sensitivity of the cluster decomposition score with case studies on pyruvate phosphate dikinase and calmodulin. To substantially improve the accuracy of protein rigidity analysis systems, thorough benchmarking must be performed on all current systems and future extensions. We have measured the gain in performance by comparing different modeling methods for noncovalent interactions. We showed that new criteria for modeling hydrogen bonds and hydrophobic interactions can significantly improve the results. The two new methods proposed here have been implemented and made publicly available in the current version of KINARI (v1.3), together with the benchmarking tools, which can be downloaded from our software's website, http://kinari.cs.umass.edu.

Towards accurate modeling of noncovalent interactions for protein rigidity analysis

PubMed Central

2013-01-01

Background Protein rigidity analysis is an efficient computational method for extracting flexibility information from static, X-ray crystallography protein data. Atoms and bonds are modeled as a mechanical structure and analyzed with a fast graph-based algorithm, producing a decomposition of the flexible molecule into interconnected rigid clusters. The result depends critically on noncovalent atomic interactions, primarily on how hydrogen bonds and hydrophobic interactions are computed and modeled. Ongoing research points to the stringent need for benchmarking rigidity analysis software systems, towards the goal of increasing their accuracy and validating their results, either against each other and against biologically relevant (functional) parameters. We propose two new methods for modeling hydrogen bonds and hydrophobic interactions that more accurately reflect a mechanical model, without being computationally more intensive. We evaluate them using a novel scoring method, based on the B-cubed score from the information retrieval literature, which measures how well two cluster decompositions match. Results To evaluate the modeling accuracy of KINARI, our pebble-game rigidity analysis system, we use a benchmark data set of 20 proteins, each with multiple distinct conformations deposited in the Protein Data Bank. Cluster decompositions for them were previously determined with the RigidFinder method from Gerstein's lab and validated against experimental data. When KINARI's default tuning parameters are used, an improvement of the B-cubed score over a crude baseline is observed in 30% of this data. With our new modeling options, improvements were observed in over 70% of the proteins in this data set. We investigate the sensitivity of the cluster decomposition score with case studies on pyruvate phosphate dikinase and calmodulin. Conclusion To substantially improve the accuracy of protein rigidity analysis systems, thorough benchmarking must be performed on all current systems and future extensions. We have measured the gain in performance by comparing different modeling methods for noncovalent interactions. We showed that new criteria for modeling hydrogen bonds and hydrophobic interactions can significantly improve the results. The two new methods proposed here have been implemented and made publicly available in the current version of KINARI (v1.3), together with the benchmarking tools, which can be downloaded from our software's website, http://kinari.cs.umass.edu. PMID:24564209

Piping benchmark problems. Volume 1. Dynamic analysis uniform support motion response spectrum method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bezler, P.; Hartzman, M.; Reich, M.

1980-08-01

A set of benchmark problems and solutions have been developed for verifying the adequacy of computer programs used for dynamic analysis and design of nuclear piping systems by the Response Spectrum Method. The problems range from simple to complex configurations which are assumed to experience linear elastic behavior. The dynamic loading is represented by uniform support motion, assumed to be induced by seismic excitation in three spatial directions. The solutions consist of frequencies, participation factors, nodal displacement components and internal force and moment components. Solutions to associated anchor point motion static problems are not included.

Benchmark Lisp And Ada Programs

NASA Technical Reports Server (NTRS)

Davis, Gloria; Galant, David; Lim, Raymond; Stutz, John; Gibson, J.; Raghavan, B.; Cheesema, P.; Taylor, W.

1992-01-01

Suite of nonparallel benchmark programs, ELAPSE, designed for three tests: comparing efficiency of computer processing via Lisp vs. Ada; comparing efficiencies of several computers processing via Lisp; or comparing several computers processing via Ada. Tests efficiency which computer executes routines in each language. Available for computer equipped with validated Ada compiler and/or Common Lisp system.

Fingerprinting sea-level variations in response to continental ice loss: a benchmark exercise

NASA Astrophysics Data System (ADS)

Barletta, Valentina R.; Spada, Giorgio; Riva, Riccardo E. M.; James, Thomas S.; Simon, Karen M.; van der Wal, Wouter; Martinec, Zdenek; Klemann, Volker; Olsson, Per-Anders; Hagedoorn, Jan; Stocchi, Paolo; Vermeersen, Bert

2013-04-01

Understanding the response of the Earth to the waxing and waning ice sheets is crucial in various contexts, ranging from the interpretation of modern satellite geodetic measurements to the projections of future sea level trends in response to climate change. All the processes accompanying Glacial Isostatic Adjustment (GIA) can be described solving the so-called Sea Level Equation (SLE), an integral equation that accounts for the interactions between the ice sheets, the solid Earth, and the oceans. Modern approaches to the SLE are based on various techniques that range from purely analytical formulations to fully numerical methods. Here we present the results of a benchmark exercise of independently developed codes designed to solve the SLE. The study involves predictions of current sea level changes due to present-day ice mass loss. In spite of the differences in the methods employed, the comparison shows that a significant number of GIA modellers can reproduce their sea-level computations within 2% for well defined, large-scale present-day ice mass changes. Smaller and more detailed loads need further and dedicated benchmarking and high resolution computation. This study shows how the details of the implementation and the inputs specifications are an important, and often underappreciated, aspect. Hence this represents a step toward the assessment of reliability of sea level projections obtained with benchmarked SLE codes.

Accuracy of a simplified method for shielded gamma-ray skyshine sources

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bassett, M.S.; Shultis, J.K.

1989-11-01

Rigorous transport or Monte Carlo methods for estimating far-field gamma-ray skyshine doses generally are computationally intensive. consequently, several simplified techniques such as point-kernel methods and methods based on beam response functions have been proposed. For unshielded skyshine sources, these simplified methods have been shown to be quite accurate from comparisons to benchmark problems and to benchmark experimental results. For shielded sources, the simplified methods typically use exponential attenuation and photon buildup factors to describe the effect of the shield. However, the energy and directional redistribution of photons scattered in the shield is usually ignored, i.e., scattered photons are assumed tomore » emerge from the shield with the same energy and direction as the uncollided photons. The accuracy of this shield treatment is largely unknown due to the paucity of benchmark results for shielded sources. In this paper, the validity of such a shield treatment is assessed by comparison to a composite method, which accurately calculates the energy and angular distribution of photons penetrating the shield.« less

Development of a Computer-based Benchmarking and Analytical Tool. Benchmarking and Energy & Water Savings Tool in Dairy Plants (BEST-Dairy)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Tengfang; Flapper, Joris; Ke, Jing

The overall goal of the project is to develop a computer-based benchmarking and energy and water savings tool (BEST-Dairy) for use in the California dairy industry – including four dairy processes – cheese, fluid milk, butter, and milk powder.

Analysis of a benchmark suite to evaluate mixed numeric and symbolic processing

NASA Technical Reports Server (NTRS)

Ragharan, Bharathi; Galant, David

1992-01-01

The suite of programs that formed the benchmark for a proposed advanced computer is described and analyzed. The features of the processor and its operating system that are tested by the benchmark are discussed. The computer codes and the supporting data for the analysis are given as appendices.

Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lutsker, V.; Niehaus, T. A., E-mail: thomas.niehaus@physik.uni-regensburg.de; Aradi, B.

2015-11-14

Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major restrictions of this method is the limitation to local or gradient corrected exchange-correlation functionals. This excludes the important class of hybrid or long-range corrected functionals, which are advantageous in thermochemistry, as well as in the computation of vibrational, photoelectron, and optical spectra. The present work provides a detailed account of the implementation of DFTB for a long-range corrected functional in generalized Kohn-Sham theory. We apply themore » method to a set of organic molecules and compare ionization potentials and electron affinities with the original DFTB method and higher level theory. The new scheme cures the significant overpolarization in electric fields found for local DFTB, which parallels the functional dependence in first principles density functional theory (DFT). At the same time, the computational savings with respect to full DFT calculations are not compromised as evidenced by numerical benchmark data.« less

High-Order Methods for Computational Physics

DTIC Science & Technology

1999-03-01

computation is running in 278 Ronald D. Henderson parallel. Instead we use the concept of a voxel database (VDB) of geometric positions in the mesh [85...processor 0 Fig. 4.19. Connectivity and communications axe established by building a voxel database (VDB) of positions. A VDB maps each position to a...studies such as the highly accurate stability computations considered help expand the database for this benchmark problem. The two-dimensional linear

Benchmarking neuromorphic vision: lessons learnt from computer vision

PubMed Central

Tan, Cheston; Lallee, Stephane; Orchard, Garrick

2015-01-01

Neuromorphic Vision sensors have improved greatly since the first silicon retina was presented almost three decades ago. They have recently matured to the point where they are commercially available and can be operated by laymen. However, despite improved availability of sensors, there remains a lack of good datasets, while algorithms for processing spike-based visual data are still in their infancy. On the other hand, frame-based computer vision algorithms are far more mature, thanks in part to widely accepted datasets which allow direct comparison between algorithms and encourage competition. We are presented with a unique opportunity to shape the development of Neuromorphic Vision benchmarks and challenges by leveraging what has been learnt from the use of datasets in frame-based computer vision. Taking advantage of this opportunity, in this paper we review the role that benchmarks and challenges have played in the advancement of frame-based computer vision, and suggest guidelines for the creation of Neuromorphic Vision benchmarks and challenges. We also discuss the unique challenges faced when benchmarking Neuromorphic Vision algorithms, particularly when attempting to provide direct comparison with frame-based computer vision. PMID:26528120

Heterogeneous Distributed Computing for Computational Aerosciences

NASA Technical Reports Server (NTRS)

Sunderam, Vaidy S.

1998-01-01

The research supported under this award focuses on heterogeneous distributed computing for high-performance applications, with particular emphasis on computational aerosciences. The overall goal of this project was to and investigate issues in, and develop solutions to, efficient execution of computational aeroscience codes in heterogeneous concurrent computing environments. In particular, we worked in the context of the PVM[1] system and, subsequent to detailed conversion efforts and performance benchmarking, devising novel techniques to increase the efficacy of heterogeneous networked environments for computational aerosciences. Our work has been based upon the NAS Parallel Benchmark suite, but has also recently expanded in scope to include the NAS I/O benchmarks as specified in the NHT-1 document. In this report we summarize our research accomplishments under the auspices of the grant.

Scalable randomized benchmarking of non-Clifford gates

NASA Astrophysics Data System (ADS)

Cross, Andrew; Magesan, Easwar; Bishop, Lev; Smolin, John; Gambetta, Jay

Randomized benchmarking is a widely used experimental technique to characterize the average error of quantum operations. Benchmarking procedures that scale to enable characterization of n-qubit circuits rely on efficient procedures for manipulating those circuits and, as such, have been limited to subgroups of the Clifford group. However, universal quantum computers require additional, non-Clifford gates to approximate arbitrary unitary transformations. We define a scalable randomized benchmarking procedure over n-qubit unitary matrices that correspond to protected non-Clifford gates for a class of stabilizer codes. We present efficient methods for representing and composing group elements, sampling them uniformly, and synthesizing corresponding poly (n) -sized circuits. The procedure provides experimental access to two independent parameters that together characterize the average gate fidelity of a group element. We acknowledge support from ARO under Contract W911NF-14-1-0124.

Accurate ω-ψ Spectral Solution of the Singular Driven Cavity Problem

NASA Astrophysics Data System (ADS)

Auteri, F.; Quartapelle, L.; Vigevano, L.

2002-08-01

This article provides accurate spectral solutions of the driven cavity problem, calculated in the vorticity-stream function representation without smoothing the corner singularities—a prima facie impossible task. As in a recent benchmark spectral calculation by primitive variables of Botella and Peyret, closed-form contributions of the singular solution for both zero and finite Reynolds numbers are subtracted from the unknown of the problem tackled here numerically in biharmonic form. The method employed is based on a split approach to the vorticity and stream function equations, a Galerkin-Legendre approximation of the problem for the perturbation, and an evaluation of the nonlinear terms by Gauss-Legendre numerical integration. Results computed for Re=0, 100, and 1000 compare well with the benchmark steady solutions provided by the aforementioned collocation-Chebyshev projection method. The validity of the proposed singularity subtraction scheme for computing time-dependent solutions is also established.

Lagrangian Descriptors: A Method for Revealing Phase Space Structures of General Time Dependent Dynamical Systems

NASA Astrophysics Data System (ADS)

Mancho, Ana M.; Wiggins, Stephen; Curbelo, Jezabel; Mendoza, Carolina

2013-11-01

Lagrangian descriptors are a recent technique which reveals geometrical structures in phase space and which are valid for aperiodically time dependent dynamical systems. We discuss a general methodology for constructing them and we discuss a ``heuristic argument'' that explains why this method is successful. We support this argument by explicit calculations on a benchmark problem. Several other benchmark examples are considered that allow us to assess the performance of Lagrangian descriptors with both finite time Lyapunov exponents (FTLEs) and finite time averages of certain components of the vector field (``time averages''). In all cases Lagrangian descriptors are shown to be both more accurate and computationally efficient than these methods. We thank CESGA for computing facilities. This research was supported by MINECO grants: MTM2011-26696, I-Math C3-0104, ICMAT Severo Ochoa project SEV-2011-0087, and CSIC grant OCEANTECH. SW acknowledges the support of the ONR (Grant No. N00014-01-1-0769).

Fan Noise Prediction with Applications to Aircraft System Noise Assessment

NASA Technical Reports Server (NTRS)

Nark, Douglas M.; Envia, Edmane; Burley, Casey L.

2009-01-01

This paper describes an assessment of current fan noise prediction tools by comparing measured and predicted sideline acoustic levels from a benchmark fan noise wind tunnel test. Specifically, an empirical method and newly developed coupled computational approach are utilized to predict aft fan noise for a benchmark test configuration. Comparisons with sideline noise measurements are performed to assess the relative merits of the two approaches. The study identifies issues entailed in coupling the source and propagation codes, as well as provides insight into the capabilities of the tools in predicting the fan noise source and subsequent propagation and radiation. In contrast to the empirical method, the new coupled computational approach provides the ability to investigate acoustic near-field effects. The potential benefits/costs of these new methods are also compared with the existing capabilities in a current aircraft noise system prediction tool. The knowledge gained in this work provides a basis for improved fan source specification in overall aircraft system noise studies.

Performance Characteristics of the Multi-Zone NAS Parallel Benchmarks

NASA Technical Reports Server (NTRS)

Jin, Haoqiang; VanderWijngaart, Rob F.

2003-01-01

We describe a new suite of computational benchmarks that models applications featuring multiple levels of parallelism. Such parallelism is often available in realistic flow computations on systems of grids, but had not previously been captured in bench-marks. The new suite, named NPB Multi-Zone, is extended from the NAS Parallel Benchmarks suite, and involves solving the application benchmarks LU, BT and SP on collections of loosely coupled discretization meshes. The solutions on the meshes are updated independently, but after each time step they exchange boundary value information. This strategy provides relatively easily exploitable coarse-grain parallelism between meshes. Three reference implementations are available: one serial, one hybrid using the Message Passing Interface (MPI) and OpenMP, and another hybrid using a shared memory multi-level programming model (SMP+OpenMP). We examine the effectiveness of hybrid parallelization paradigms in these implementations on three different parallel computers. We also use an empirical formula to investigate the performance characteristics of the multi-zone benchmarks.

A Benchmark Dataset for SSVEP-Based Brain-Computer Interfaces.

PubMed

Wang, Yijun; Chen, Xiaogang; Gao, Xiaorong; Gao, Shangkai

2017-10-01

This paper presents a benchmark steady-state visual evoked potential (SSVEP) dataset acquired with a 40-target brain- computer interface (BCI) speller. The dataset consists of 64-channel Electroencephalogram (EEG) data from 35 healthy subjects (8 experienced and 27 naïve) while they performed a cue-guided target selecting task. The virtual keyboard of the speller was composed of 40 visual flickers, which were coded using a joint frequency and phase modulation (JFPM) approach. The stimulation frequencies ranged from 8 Hz to 15.8 Hz with an interval of 0.2 Hz. The phase difference between two adjacent frequencies was . For each subject, the data included six blocks of 40 trials corresponding to all 40 flickers indicated by a visual cue in a random order. The stimulation duration in each trial was five seconds. The dataset can be used as a benchmark dataset to compare the methods for stimulus coding and target identification in SSVEP-based BCIs. Through offline simulation, the dataset can be used to design new system diagrams and evaluate their BCI performance without collecting any new data. The dataset also provides high-quality data for computational modeling of SSVEPs. The dataset is freely available fromhttp://bci.med.tsinghua.edu.cn/download.html.

Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program

NASA Astrophysics Data System (ADS)

Feldt, Jonas; Miranda, Sebastião; Pratas, Frederico; Roma, Nuno; Tomás, Pedro; Mata, Ricardo A.

2017-12-01

In this work, we present an optimized perturbative quantum mechanics/molecular mechanics (QM/MM) method for use in Metropolis Monte Carlo simulations. The model adopted is particularly tailored for the simulation of molecular systems in solution but can be readily extended to other applications, such as catalysis in enzymatic environments. The electrostatic coupling between the QM and MM systems is simplified by applying perturbation theory to estimate the energy changes caused by a movement in the MM system. This approximation, together with the effective use of GPU acceleration, leads to a negligible added computational cost for the sampling of the environment. Benchmark calculations are carried out to evaluate the impact of the approximations applied and the overall computational performance.

Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program.

PubMed

Feldt, Jonas; Miranda, Sebastião; Pratas, Frederico; Roma, Nuno; Tomás, Pedro; Mata, Ricardo A

2017-12-28

In this work, we present an optimized perturbative quantum mechanics/molecular mechanics (QM/MM) method for use in Metropolis Monte Carlo simulations. The model adopted is particularly tailored for the simulation of molecular systems in solution but can be readily extended to other applications, such as catalysis in enzymatic environments. The electrostatic coupling between the QM and MM systems is simplified by applying perturbation theory to estimate the energy changes caused by a movement in the MM system. This approximation, together with the effective use of GPU acceleration, leads to a negligible added computational cost for the sampling of the environment. Benchmark calculations are carried out to evaluate the impact of the approximations applied and the overall computational performance.

Benchmarking the efficiency of the Chilean water and sewerage companies: a double-bootstrap approach.

PubMed

Molinos-Senante, María; Donoso, Guillermo; Sala-Garrido, Ramon; Villegas, Andrés

2018-03-01

Benchmarking the efficiency of water companies is essential to set water tariffs and to promote their sustainability. In doing so, most of the previous studies have applied conventional data envelopment analysis (DEA) models. However, it is a deterministic method that does not allow to identify environmental factors influencing efficiency scores. To overcome this limitation, this paper evaluates the efficiency of a sample of Chilean water and sewerage companies applying a double-bootstrap DEA model. Results evidenced that the ranking of water and sewerage companies changes notably whether efficiency scores are computed applying conventional or double-bootstrap DEA models. Moreover, it was found that the percentage of non-revenue water and customer density are factors influencing the efficiency of Chilean water and sewerage companies. This paper illustrates the importance of using a robust and reliable method to increase the relevance of benchmarking tools.

Properties of model-averaged BMDLs: a study of model averaging in dichotomous response risk estimation.

PubMed

Wheeler, Matthew W; Bailer, A John

2007-06-01

Model averaging (MA) has been proposed as a method of accounting for model uncertainty in benchmark dose (BMD) estimation. The technique has been used to average BMD dose estimates derived from dichotomous dose-response experiments, microbial dose-response experiments, as well as observational epidemiological studies. While MA is a promising tool for the risk assessor, a previous study suggested that the simple strategy of averaging individual models' BMD lower limits did not yield interval estimators that met nominal coverage levels in certain situations, and this performance was very sensitive to the underlying model space chosen. We present a different, more computationally intensive, approach in which the BMD is estimated using the average dose-response model and the corresponding benchmark dose lower bound (BMDL) is computed by bootstrapping. This method is illustrated with TiO(2) dose-response rat lung cancer data, and then systematically studied through an extensive Monte Carlo simulation. The results of this study suggest that the MA-BMD, estimated using this technique, performs better, in terms of bias and coverage, than the previous MA methodology. Further, the MA-BMDL achieves nominal coverage in most cases, and is superior to picking the "best fitting model" when estimating the benchmark dose. Although these results show utility of MA for benchmark dose risk estimation, they continue to highlight the importance of choosing an adequate model space as well as proper model fit diagnostics.

Unstructured Finite Volume Computational Thermo-Fluid Dynamic Method for Multi-Disciplinary Analysis and Design Optimization

NASA Technical Reports Server (NTRS)

Majumdar, Alok; Schallhorn, Paul

1998-01-01

This paper describes a finite volume computational thermo-fluid dynamics method to solve for Navier-Stokes equations in conjunction with energy equation and thermodynamic equation of state in an unstructured coordinate system. The system of equations have been solved by a simultaneous Newton-Raphson method and compared with several benchmark solutions. Excellent agreements have been obtained in each case and the method has been found to be significantly faster than conventional Computational Fluid Dynamic(CFD) methods and therefore has the potential for implementation in Multi-Disciplinary analysis and design optimization in fluid and thermal systems. The paper also describes an algorithm of design optimization based on Newton-Raphson method which has been recently tested in a turbomachinery application.

GPUs benchmarking in subpixel image registration algorithm

NASA Astrophysics Data System (ADS)

Sanz-Sabater, Martin; Picazo-Bueno, Jose Angel; Micó, Vicente; Ferrerira, Carlos; Granero, Luis; Garcia, Javier

2015-05-01

Image registration techniques are used among different scientific fields, like medical imaging or optical metrology. The straightest way to calculate shifting between two images is using the cross correlation, taking the highest value of this correlation image. Shifting resolution is given in whole pixels which cannot be enough for certain applications. Better results can be achieved interpolating both images, as much as the desired resolution we want to get, and applying the same technique described before, but the memory needed by the system is significantly higher. To avoid memory consuming we are implementing a subpixel shifting method based on FFT. With the original images, subpixel shifting can be achieved multiplying its discrete Fourier transform by a linear phase with different slopes. This method is high time consuming method because checking a concrete shifting means new calculations. The algorithm, highly parallelizable, is very suitable for high performance computing systems. GPU (Graphics Processing Unit) accelerated computing became very popular more than ten years ago because they have hundreds of computational cores in a reasonable cheap card. In our case, we are going to register the shifting between two images, doing the first approach by FFT based correlation, and later doing the subpixel approach using the technique described before. We consider it as `brute force' method. So we will present a benchmark of the algorithm consisting on a first approach (pixel resolution) and then do subpixel resolution approaching, decreasing the shifting step in every loop achieving a high resolution in few steps. This program will be executed in three different computers. At the end, we will present the results of the computation, with different kind of CPUs and GPUs, checking the accuracy of the method, and the time consumed in each computer, discussing the advantages, disadvantages of the use of GPUs.

Implementation, capabilities, and benchmarking of Shift, a massively parallel Monte Carlo radiation transport code

DOE PAGES

Pandya, Tara M.; Johnson, Seth R.; Evans, Thomas M.; ...

2015-12-21

This paper discusses the implementation, capabilities, and validation of Shift, a massively parallel Monte Carlo radiation transport package developed and maintained at Oak Ridge National Laboratory. It has been developed to scale well from laptop to small computing clusters to advanced supercomputers. Special features of Shift include hybrid capabilities for variance reduction such as CADIS and FW-CADIS, and advanced parallel decomposition and tally methods optimized for scalability on supercomputing architectures. Shift has been validated and verified against various reactor physics benchmarks and compares well to other state-of-the-art Monte Carlo radiation transport codes such as MCNP5, CE KENO-VI, and OpenMC. Somemore » specific benchmarks used for verification and validation include the CASL VERA criticality test suite and several Westinghouse AP1000 ® problems. These benchmark and scaling studies show promising results.« less

Design of Unstructured Adaptive (UA) NAS Parallel Benchmark Featuring Irregular, Dynamic Memory Accesses

NASA Technical Reports Server (NTRS)

Feng, Hui-Yu; VanderWijngaart, Rob; Biswas, Rupak; Biegel, Bryan (Technical Monitor)

2001-01-01

We describe the design of a new method for the measurement of the performance of modern computer systems when solving scientific problems featuring irregular, dynamic memory accesses. The method involves the solution of a stylized heat transfer problem on an unstructured, adaptive grid. A Spectral Element Method (SEM) with an adaptive, nonconforming mesh is selected to discretize the transport equation. The relatively high order of the SEM lowers the fraction of wall clock time spent on inter-processor communication, which eases the load balancing task and allows us to concentrate on the memory accesses. The benchmark is designed to be three-dimensional. Parallelization and load balance issues of a reference implementation will be described in detail in future reports.

Benchmarks for target tracking

NASA Astrophysics Data System (ADS)

Dunham, Darin T.; West, Philip D.

2011-09-01

The term benchmark originates from the chiseled horizontal marks that surveyors made, into which an angle-iron could be placed to bracket ("bench") a leveling rod, thus ensuring that the leveling rod can be repositioned in exactly the same place in the future. A benchmark in computer terms is the result of running a computer program, or a set of programs, in order to assess the relative performance of an object by running a number of standard tests and trials against it. This paper will discuss the history of simulation benchmarks that are being used by multiple branches of the military and agencies of the US government. These benchmarks range from missile defense applications to chemical biological situations. Typically, a benchmark is used with Monte Carlo runs in order to tease out how algorithms deal with variability and the range of possible inputs. We will also describe problems that can be solved by a benchmark.

Least-Squares Spectral Element Solutions to the CAA Workshop Benchmark Problems

NASA Technical Reports Server (NTRS)

Lin, Wen H.; Chan, Daniel C.

1997-01-01

This paper presents computed results for some of the CAA benchmark problems via the acoustic solver developed at Rocketdyne CFD Technology Center under the corporate agreement between Boeing North American, Inc. and NASA for the Aerospace Industry Technology Program. The calculations are considered as benchmark testing of the functionality, accuracy, and performance of the solver. Results of these computations demonstrate that the solver is capable of solving the propagation of aeroacoustic signals. Testing of sound generation and on more realistic problems is now pursued for the industrial applications of this solver. Numerical calculations were performed for the second problem of Category 1 of the current workshop problems for an acoustic pulse scattered from a rigid circular cylinder, and for two of the first CAA workshop problems, i. e., the first problem of Category 1 for the propagation of a linear wave and the first problem of Category 4 for an acoustic pulse reflected from a rigid wall in a uniform flow of Mach 0.5. The aim for including the last two problems in this workshop is to test the effectiveness of some boundary conditions set up in the solver. Numerical results of the last two benchmark problems have been compared with their corresponding exact solutions and the comparisons are excellent. This demonstrates the high fidelity of the solver in handling wave propagation problems. This feature lends the method quite attractive in developing a computational acoustic solver for calculating the aero/hydrodynamic noise in a violent flow environment.

An automated benchmarking platform for MHC class II binding prediction methods.

PubMed

Andreatta, Massimo; Trolle, Thomas; Yan, Zhen; Greenbaum, Jason A; Peters, Bjoern; Nielsen, Morten

2018-05-01

Computational methods for the prediction of peptide-MHC binding have become an integral and essential component for candidate selection in experimental T cell epitope discovery studies. The sheer amount of published prediction methods-and often discordant reports on their performance-poses a considerable quandary to the experimentalist who needs to choose the best tool for their research. With the goal to provide an unbiased, transparent evaluation of the state-of-the-art in the field, we created an automated platform to benchmark peptide-MHC class II binding prediction tools. The platform evaluates the absolute and relative predictive performance of all participating tools on data newly entered into the Immune Epitope Database (IEDB) before they are made public, thereby providing a frequent, unbiased assessment of available prediction tools. The benchmark runs on a weekly basis, is fully automated, and displays up-to-date results on a publicly accessible website. The initial benchmark described here included six commonly used prediction servers, but other tools are encouraged to join with a simple sign-up procedure. Performance evaluation on 59 data sets composed of over 10 000 binding affinity measurements suggested that NetMHCIIpan is currently the most accurate tool, followed by NN-align and the IEDB consensus method. Weekly reports on the participating methods can be found online at: http://tools.iedb.org/auto_bench/mhcii/weekly/. mniel@bioinformatics.dtu.dk. Supplementary data are available at Bioinformatics online.

Improved Quasi-Newton method via PSB update for solving systems of nonlinear equations

NASA Astrophysics Data System (ADS)

Mamat, Mustafa; Dauda, M. K.; Waziri, M. Y.; Ahmad, Fadhilah; Mohamad, Fatma Susilawati

2016-10-01

The Newton method has some shortcomings which includes computation of the Jacobian matrix which may be difficult or even impossible to compute and solving the Newton system in every iteration. Also, the common setback with some quasi-Newton methods is that they need to compute and store an n × n matrix at each iteration, this is computationally costly for large scale problems. To overcome such drawbacks, an improved Method for solving systems of nonlinear equations via PSB (Powell-Symmetric-Broyden) update is proposed. In the proposed method, the approximate Jacobian inverse Hk of PSB is updated and its efficiency has improved thereby require low memory storage, hence the main aim of this paper. The preliminary numerical results show that the proposed method is practically efficient when applied on some benchmark problems.

Anytime query-tuned kernel machine classifiers via Cholesky factorization

NASA Technical Reports Server (NTRS)

DeCoste, D.

2002-01-01

We recently demonstrated 2 to 64-fold query-time speedups of Support Vector Machine and Kernel Fisher classifiers via a new computational geometry method for anytime output bounds (DeCoste,2002). This new paper refines our approach in two key ways. First, we introduce a simple linear algebra formulation based on Cholesky factorization, yielding simpler equations and lower computational overhead. Second, this new formulation suggests new methods for achieving additional speedups, including tuning on query samples. We demonstrate effectiveness on benchmark datasets.

The Earthquake Source Inversion Validation (SIV) - Project: Summary, Status, Outlook

NASA Astrophysics Data System (ADS)

Mai, P. M.

2017-12-01

Finite-fault earthquake source inversions infer the (time-dependent) displacement on the rupture surface from geophysical data. The resulting earthquake source models document the complexity of the rupture process. However, this kinematic source inversion is ill-posed and returns non-unique solutions, as seen for instance in multiple source models for the same earthquake, obtained by different research teams, that often exhibit remarkable dissimilarities. To address the uncertainties in earthquake-source inversions and to understand strengths and weaknesses of various methods, the Source Inversion Validation (SIV) project developed a set of forward-modeling exercises and inversion benchmarks. Several research teams then use these validation exercises to test their codes and methods, but also to develop and benchmark new approaches. In this presentation I will summarize the SIV strategy, the existing benchmark exercises and corresponding results. Using various waveform-misfit criteria and newly developed statistical comparison tools to quantify source-model (dis)similarities, the SIV platforms is able to rank solutions and identify particularly promising source inversion approaches. Existing SIV exercises (with related data and descriptions) and all computational tools remain available via the open online collaboration platform; additional exercises and benchmark tests will be uploaded once they are fully developed. I encourage source modelers to use the SIV benchmarks for developing and testing new methods. The SIV efforts have already led to several promising new techniques for tackling the earthquake-source imaging problem. I expect that future SIV benchmarks will provide further innovations and insights into earthquake source kinematics that will ultimately help to better understand the dynamics of the rupture process.

Benchmarking Memory Performance with the Data Cube Operator

NASA Technical Reports Server (NTRS)

Frumkin, Michael A.; Shabanov, Leonid V.

2004-01-01

Data movement across a computer memory hierarchy and across computational grids is known to be a limiting factor for applications processing large data sets. We use the Data Cube Operator on an Arithmetic Data Set, called ADC, to benchmark capabilities of computers and of computational grids to handle large distributed data sets. We present a prototype implementation of a parallel algorithm for computation of the operatol: The algorithm follows a known approach for computing views from the smallest parent. The ADC stresses all levels of grid memory and storage by producing some of 2d views of an Arithmetic Data Set of d-tuples described by a small number of integers. We control data intensity of the ADC by selecting the tuple parameters, the sizes of the views, and the number of realized views. Benchmarking results of memory performance of a number of computer architectures and of a small computational grid are presented.

Benchmark solutions for the galactic heavy-ion transport equations with energy and spatial coupling

NASA Technical Reports Server (NTRS)

Ganapol, Barry D.; Townsend, Lawrence W.; Lamkin, Stanley L.; Wilson, John W.

1991-01-01

Nontrivial benchmark solutions are developed for the galactic heavy ion transport equations in the straightahead approximation with energy and spatial coupling. Analytical representations of the ion fluxes are obtained for a variety of sources with the assumption that the nuclear interaction parameters are energy independent. The method utilizes an analytical LaPlace transform inversion to yield a closed form representation that is computationally efficient. The flux profiles are then used to predict ion dose profiles, which are important for shield design studies.

Implementation of the NAS Parallel Benchmarks in Java

NASA Technical Reports Server (NTRS)

Frumkin, Michael A.; Schultz, Matthew; Jin, Haoqiang; Yan, Jerry; Biegel, Bryan (Technical Monitor)

2002-01-01

Several features make Java an attractive choice for High Performance Computing (HPC). In order to gauge the applicability of Java to Computational Fluid Dynamics (CFD), we have implemented the NAS (NASA Advanced Supercomputing) Parallel Benchmarks in Java. The performance and scalability of the benchmarks point out the areas where improvement in Java compiler technology and in Java thread implementation would position Java closer to Fortran in the competition for CFD applications.

Nonlinear model updating applied to the IMAC XXXII Round Robin benchmark system

NASA Astrophysics Data System (ADS)

Kurt, Mehmet; Moore, Keegan J.; Eriten, Melih; McFarland, D. Michael; Bergman, Lawrence A.; Vakakis, Alexander F.

2017-05-01

We consider the application of a new nonlinear model updating strategy to a computational benchmark system. The approach relies on analyzing system response time series in the frequency-energy domain by constructing both Hamiltonian and forced and damped frequency-energy plots (FEPs). The system parameters are then characterized and updated by matching the backbone branches of the FEPs with the frequency-energy wavelet transforms of experimental and/or computational time series. The main advantage of this method is that no nonlinearity model is assumed a priori, and the system model is updated solely based on simulation and/or experimental measured time series. By matching the frequency-energy plots of the benchmark system and its reduced-order model, we show that we are able to retrieve the global strongly nonlinear dynamics in the frequency and energy ranges of interest, identify bifurcations, characterize local nonlinearities, and accurately reconstruct time series. We apply the proposed methodology to a benchmark problem, which was posed to the system identification community prior to the IMAC XXXII (2014) and XXXIII (2015) Conferences as a "Round Robin Exercise on Nonlinear System Identification". We show that we are able to identify the parameters of the non-linear element in the problem with a priori knowledge about its position.

Benchmark problems for numerical implementations of phase field models

DOE PAGES

Jokisaari, A. M.; Voorhees, P. W.; Guyer, J. E.; ...

2016-10-01

Here, we present the first set of benchmark problems for phase field models that are being developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST). While many scientific research areas use a limited set of well-established software, the growing phase field community continues to develop a wide variety of codes and lacks benchmark problems to consistently evaluate the numerical performance of new implementations. Phase field modeling has become significantly more popular as computational power has increased and is now becoming mainstream, driving the need for benchmark problems to validate and verifymore » new implementations. We follow the example set by the micromagnetics community to develop an evolving set of benchmark problems that test the usability, computational resources, numerical capabilities and physical scope of phase field simulation codes. In this paper, we propose two benchmark problems that cover the physics of solute diffusion and growth and coarsening of a second phase via a simple spinodal decomposition model and a more complex Ostwald ripening model. We demonstrate the utility of benchmark problems by comparing the results of simulations performed with two different adaptive time stepping techniques, and we discuss the needs of future benchmark problems. The development of benchmark problems will enable the results of quantitative phase field models to be confidently incorporated into integrated computational materials science and engineering (ICME), an important goal of the Materials Genome Initiative.« less

Benchmarking high performance computing architectures with CMS’ skeleton framework

NASA Astrophysics Data System (ADS)

Sexton-Kennedy, E.; Gartung, P.; Jones, C. D.

2017-10-01

In 2012 CMS evaluated which underlying concurrency technology would be the best to use for its multi-threaded framework. The available technologies were evaluated on the high throughput computing systems dominating the resources in use at that time. A skeleton framework benchmarking suite that emulates the tasks performed within a CMSSW application was used to select Intel’s Thread Building Block library, based on the measured overheads in both memory and CPU on the different technologies benchmarked. In 2016 CMS will get access to high performance computing resources that use new many core architectures; machines such as Cori Phase 1&2, Theta, Mira. Because of this we have revived the 2012 benchmark to test it’s performance and conclusions on these new architectures. This talk will discuss the results of this exercise.

Neutron skyshine calculations with the integral line-beam method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gui, A.A.; Shultis, J.K.; Faw, R.E.

1997-10-01

Recently developed line- and conical-beam response functions are used to calculate neutron skyshine doses for four idealized source geometries. These calculations, which can serve as benchmarks, are compared with MCNP calculations, and the excellent agreement indicates that the integral conical- and line-beam method is an effective alternative to more computationally expensive transport calculations.

Computational methods for reactive transport modeling: A Gibbs energy minimization approach for multiphase equilibrium calculations

NASA Astrophysics Data System (ADS)

Leal, Allan M. M.; Kulik, Dmitrii A.; Kosakowski, Georg

2016-02-01

We present a numerical method for multiphase chemical equilibrium calculations based on a Gibbs energy minimization approach. The method can accurately and efficiently determine the stable phase assemblage at equilibrium independently of the type of phases and species that constitute the chemical system. We have successfully applied our chemical equilibrium algorithm in reactive transport simulations to demonstrate its effective use in computationally intensive applications. We used FEniCS to solve the governing partial differential equations of mass transport in porous media using finite element methods in unstructured meshes. Our equilibrium calculations were benchmarked with GEMS3K, the numerical kernel of the geochemical package GEMS. This allowed us to compare our results with a well-established Gibbs energy minimization algorithm, as well as their performance on every mesh node, at every time step of the transport simulation. The benchmark shows that our novel chemical equilibrium algorithm is accurate, robust, and efficient for reactive transport applications, and it is an improvement over the Gibbs energy minimization algorithm used in GEMS3K. The proposed chemical equilibrium method has been implemented in Reaktoro, a unified framework for modeling chemically reactive systems, which is now used as an alternative numerical kernel of GEMS.

Implementation of NAS Parallel Benchmarks in Java

NASA Technical Reports Server (NTRS)

Frumkin, Michael; Schultz, Matthew; Jin, Hao-Qiang; Yan, Jerry

2000-01-01

A number of features make Java an attractive but a debatable choice for High Performance Computing (HPC). In order to gauge the applicability of Java to the Computational Fluid Dynamics (CFD) we have implemented NAS Parallel Benchmarks in Java. The performance and scalability of the benchmarks point out the areas where improvement in Java compiler technology and in Java thread implementation would move Java closer to Fortran in the competition for CFD applications.

Least-squares Legendre spectral element solutions to sound propagation problems.

PubMed

Lin, W H

2001-02-01

This paper presents a novel algorithm and numerical results of sound wave propagation. The method is based on a least-squares Legendre spectral element approach for spatial discretization and the Crank-Nicolson [Proc. Cambridge Philos. Soc. 43, 50-67 (1947)] and Adams-Bashforth [D. Gottlieb and S. A. Orszag, Numerical Analysis of Spectral Methods: Theory and Applications (CBMS-NSF Monograph, Siam 1977)] schemes for temporal discretization to solve the linearized acoustic field equations for sound propagation. Two types of NASA Computational Aeroacoustics (CAA) Workshop benchmark problems [ICASE/LaRC Workshop on Benchmark Problems in Computational Aeroacoustics, edited by J. C. Hardin, J. R. Ristorcelli, and C. K. W. Tam, NASA Conference Publication 3300, 1995a] are considered: a narrow Gaussian sound wave propagating in a one-dimensional space without flows, and the reflection of a two-dimensional acoustic pulse off a rigid wall in the presence of a uniform flow of Mach 0.5 in a semi-infinite space. The first problem was used to examine the numerical dispersion and dissipation characteristics of the proposed algorithm. The second problem was to demonstrate the capability of the algorithm in treating sound propagation in a flow. Comparisons were made of the computed results with analytical results and results obtained by other methods. It is shown that all results computed by the present method are in good agreement with the analytical solutions and results of the first problem agree very well with those predicted by other schemes.

Fast Boundary Element Method for acoustics with the Sparse Cardinal Sine Decomposition

NASA Astrophysics Data System (ADS)

Alouges, François; Aussal, Matthieu; Parolin, Emile

2017-07-01

This paper presents the newly proposed method Sparse Cardinal Sine Decomposition that allows fast convolution on unstructured grids. We focus on its use when coupled with finite element techniques to solve acoustic problems with the (compressed) Boundary Element Method. In addition, we also compare the computational performances of two equivalent Matlab® and Python implementations of the method. We show validation test cases in order to assess the precision of the approach. Eventually, the performance of the method is illustrated by the computation of the acoustic target strength of a realistic submarine from the Benchmark Target Strength Simulation international workshop.

A One-group, One-dimensional Transport Benchmark in Cylindrical Geometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barry Ganapol; Abderrafi M. Ougouag

A 1-D, 1-group computational benchmark in cylndrical geometry is described. This neutron transport benchmark is useful for evaluating reactor concepts that possess azimuthal symmetry such as a pebble-bed reactor.

2D Quantum Simulation of MOSFET Using the Non Equilibrium Green's Function Method

NASA Technical Reports Server (NTRS)

Svizhenko, Alexel; Anantram, M. P.; Govindan, T. R.; Yan, Jerry (Technical Monitor)

2000-01-01

The objectives this viewgraph presentation summarizes include: (1) the development of a quantum mechanical simulator for ultra short channel MOSFET simulation, including theory, physical approximations, and computer code; (2) explore physics that is not accessible by semiclassical methods; (3) benchmarking of semiclassical and classical methods; and (4) study other two-dimensional devices and molecular structure, from discretized Hamiltonian to tight-binding Hamiltonian.

Research on computer systems benchmarking

NASA Technical Reports Server (NTRS)

Smith, Alan Jay (Principal Investigator)

1996-01-01

This grant addresses the topic of research on computer systems benchmarking and is more generally concerned with performance issues in computer systems. This report reviews work in those areas during the period of NASA support under this grant. The bulk of the work performed concerned benchmarking and analysis of CPUs, compilers, caches, and benchmark programs. The first part of this work concerned the issue of benchmark performance prediction. A new approach to benchmarking and machine characterization was reported, using a machine characterizer that measures the performance of a given system in terms of a Fortran abstract machine. Another report focused on analyzing compiler performance. The performance impact of optimization in the context of our methodology for CPU performance characterization was based on the abstract machine model. Benchmark programs are analyzed in another paper. A machine-independent model of program execution was developed to characterize both machine performance and program execution. By merging these machine and program characterizations, execution time can be estimated for arbitrary machine/program combinations. The work was continued into the domain of parallel and vector machines, including the issue of caches in vector processors and multiprocessors. All of the afore-mentioned accomplishments are more specifically summarized in this report, as well as those smaller in magnitude supported by this grant.

Evolutionary Optimization of a Geometrically Refined Truss

NASA Technical Reports Server (NTRS)

Hull, P. V.; Tinker, M. L.; Dozier, G. V.

2007-01-01

Structural optimization is a field of research that has experienced noteworthy growth for many years. Researchers in this area have developed optimization tools to successfully design and model structures, typically minimizing mass while maintaining certain deflection and stress constraints. Numerous optimization studies have been performed to minimize mass, deflection, and stress on a benchmark cantilever truss problem. Predominantly traditional optimization theory is applied to this problem. The cross-sectional area of each member is optimized to minimize the aforementioned objectives. This Technical Publication (TP) presents a structural optimization technique that has been previously applied to compliant mechanism design. This technique demonstrates a method that combines topology optimization, geometric refinement, finite element analysis, and two forms of evolutionary computation: genetic algorithms and differential evolution to successfully optimize a benchmark structural optimization problem. A nontraditional solution to the benchmark problem is presented in this TP, specifically a geometrically refined topological solution. The design process begins with an alternate control mesh formulation, multilevel geometric smoothing operation, and an elastostatic structural analysis. The design process is wrapped in an evolutionary computing optimization toolset.

New Flutter Analysis Technique for Time-Domain Computational Aeroelasticity

NASA Technical Reports Server (NTRS)

Pak, Chan-Gi; Lung, Shun-Fat

2017-01-01

A new time-domain approach for computing flutter speed is presented. Based on the time-history result of aeroelastic simulation, the unknown unsteady aerodynamics model is estimated using a system identification technique. The full aeroelastic model is generated via coupling the estimated unsteady aerodynamic model with the known linear structure model. The critical dynamic pressure is computed and used in the subsequent simulation until the convergence of the critical dynamic pressure is achieved. The proposed method is applied to a benchmark cantilevered rectangular wing.

Computational mechanics research and support for aerodynamics and hydraulics at TFHRC, year 2 quarter 1 progress report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lottes, S.A.; Bojanowski, C.; Shen, J.

2012-04-09

The computational fluid dynamics (CFD) and computational structural mechanics (CSM) focus areas at Argonne's Transportation Research and Analysis Computing Center (TRACC) initiated a project to support and compliment the experimental programs at the Turner-Fairbank Highway Research Center (TFHRC) with high performance computing based analysis capabilities in August 2010. The project was established with a new interagency agreement between the Department of Energy and the Department of Transportation to provide collaborative research, development, and benchmarking of advanced three-dimensional computational mechanics analysis methods to the aerodynamics and hydraulics laboratories at TFHRC for a period of five years, beginning in October 2010. Themore » analysis methods employ well-benchmarked and supported commercial computational mechanics software. Computational mechanics encompasses the areas of Computational Fluid Dynamics (CFD), Computational Wind Engineering (CWE), Computational Structural Mechanics (CSM), and Computational Multiphysics Mechanics (CMM) applied in Fluid-Structure Interaction (FSI) problems. The major areas of focus of the project are wind and water effects on bridges - superstructure, deck, cables, and substructure (including soil), primarily during storms and flood events - and the risks that these loads pose to structural failure. For flood events at bridges, another major focus of the work is assessment of the risk to bridges caused by scour of stream and riverbed material away from the foundations of a bridge. Other areas of current research include modeling of flow through culverts to improve design allowing for fish passage, modeling of the salt spray transport into bridge girders to address suitability of using weathering steel in bridges, CFD analysis of the operation of the wind tunnel in the TFHRC wind engineering laboratory. This quarterly report documents technical progress on the project tasks for the period of October through December 2011.« less

Computational mechanics research and support for aerodynamics and hydraulics at TFHRC, year 2 quarter 2 progress report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lottes, S.A.; Bojanowski, C.; Shen, J.

2012-06-28

The computational fluid dynamics (CFD) and computational structural mechanics (CSM) focus areas at Argonne's Transportation Research and Analysis Computing Center (TRACC) initiated a project to support and compliment the experimental programs at the Turner-Fairbank Highway Research Center (TFHRC) with high performance computing based analysis capabilities in August 2010. The project was established with a new interagency agreement between the Department of Energy and the Department of Transportation to provide collaborative research, development, and benchmarking of advanced three-dimensional computational mechanics analysis methods to the aerodynamics and hydraulics laboratories at TFHRC for a period of five years, beginning in October 2010. Themore » analysis methods employ well benchmarked and supported commercial computational mechanics software. Computational mechanics encompasses the areas of Computational Fluid Dynamics (CFD), Computational Wind Engineering (CWE), Computational Structural Mechanics (CSM), and Computational Multiphysics Mechanics (CMM) applied in Fluid-Structure Interaction (FSI) problems. The major areas of focus of the project are wind and water effects on bridges - superstructure, deck, cables, and substructure (including soil), primarily during storms and flood events - and the risks that these loads pose to structural failure. For flood events at bridges, another major focus of the work is assessment of the risk to bridges caused by scour of stream and riverbed material away from the foundations of a bridge. Other areas of current research include modeling of flow through culverts to improve design allowing for fish passage, modeling of the salt spray transport into bridge girders to address suitability of using weathering steel in bridges, CFD analysis of the operation of the wind tunnel in the TFHRC wind engineering laboratory. This quarterly report documents technical progress on the project tasks for the period of January through March 2012.« less

Computational mechanics research and support for aerodynamics and hydraulics at TFHRC, year 1 quarter 3 progress report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lottes, S.A.; Kulak, R.F.; Bojanowski, C.

2011-08-26

The computational fluid dynamics (CFD) and computational structural mechanics (CSM) focus areas at Argonne's Transportation Research and Analysis Computing Center (TRACC) initiated a project to support and compliment the experimental programs at the Turner-Fairbank Highway Research Center (TFHRC) with high performance computing based analysis capabilities in August 2010. The project was established with a new interagency agreement between the Department of Energy and the Department of Transportation to provide collaborative research, development, and benchmarking of advanced three-dimensional computational mechanics analysis methods to the aerodynamics and hydraulics laboratories at TFHRC for a period of five years, beginning in October 2010. Themore » analysis methods employ well-benchmarked and supported commercial computational mechanics software. Computational mechanics encompasses the areas of Computational Fluid Dynamics (CFD), Computational Wind Engineering (CWE), Computational Structural Mechanics (CSM), and Computational Multiphysics Mechanics (CMM) applied in Fluid-Structure Interaction (FSI) problems. The major areas of focus of the project are wind and water loads on bridges - superstructure, deck, cables, and substructure (including soil), primarily during storms and flood events - and the risks that these loads pose to structural failure. For flood events at bridges, another major focus of the work is assessment of the risk to bridges caused by scour of stream and riverbed material away from the foundations of a bridge. Other areas of current research include modeling of flow through culverts to assess them for fish passage, modeling of the salt spray transport into bridge girders to address suitability of using weathering steel in bridges, vehicle stability under high wind loading, and the use of electromagnetic shock absorbers to improve vehicle stability under high wind conditions. This quarterly report documents technical progress on the project tasks for the period of April through June 2011.« less

An experimental phylogeny to benchmark ancestral sequence reconstruction

PubMed Central

Randall, Ryan N.; Radford, Caelan E.; Roof, Kelsey A.; Natarajan, Divya K.; Gaucher, Eric A.

2016-01-01

Ancestral sequence reconstruction (ASR) is a still-burgeoning method that has revealed many key mechanisms of molecular evolution. One criticism of the approach is an inability to validate its algorithms within a biological context as opposed to a computer simulation. Here we build an experimental phylogeny using the gene of a single red fluorescent protein to address this criticism. The evolved phylogeny consists of 19 operational taxonomic units (leaves) and 17 ancestral bifurcations (nodes) that display a wide variety of fluorescent phenotypes. The 19 leaves then serve as ‘modern' sequences that we subject to ASR analyses using various algorithms and to benchmark against the known ancestral genotypes and ancestral phenotypes. We confirm computer simulations that show all algorithms infer ancient sequences with high accuracy, yet we also reveal wide variation in the phenotypes encoded by incorrectly inferred sequences. Specifically, Bayesian methods incorporating rate variation significantly outperform the maximum parsimony criterion in phenotypic accuracy. Subsampling of extant sequences had minor effect on the inference of ancestral sequences. PMID:27628687

A CUMULATIVE MIGRATION METHOD FOR COMPUTING RIGOROUS TRANSPORT CROSS SECTIONS AND DIFFUSION COEFFICIENTS FOR LWR LATTICES WITH MONTE CARLO

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhaoyuan Liu; Kord Smith; Benoit Forget

2016-05-01

A new method for computing homogenized assembly neutron transport cross sections and dif- fusion coefficients that is both rigorous and computationally efficient is proposed in this paper. In the limit of a homogeneous hydrogen slab, the new method is equivalent to the long-used, and only-recently-published CASMO transport method. The rigorous method is used to demonstrate the sources of inaccuracy in the commonly applied “out-scatter” transport correction. It is also demonstrated that the newly developed method is directly applicable to lattice calculations per- formed by Monte Carlo and is capable of computing rigorous homogenized transport cross sections for arbitrarily heterogeneous lattices.more » Comparisons of several common transport cross section ap- proximations are presented for a simple problem of infinite medium hydrogen. The new method has also been applied in computing 2-group diffusion data for an actual PWR lattice from BEAVRS benchmark.« less

Performance benchmark of LHCb code on state-of-the-art x86 architectures

NASA Astrophysics Data System (ADS)

Campora Perez, D. H.; Neufeld, N.; Schwemmer, R.

2015-12-01

For Run 2 of the LHC, LHCb is replacing a significant part of its event filter farm with new compute nodes. For the evaluation of the best performing solution, we have developed a method to convert our high level trigger application into a stand-alone, bootable benchmark image. With additional instrumentation we turned it into a self-optimising benchmark which explores techniques such as late forking, NUMA balancing and optimal number of threads, i.e. it automatically optimises box-level performance. We have run this procedure on a wide range of Haswell-E CPUs and numerous other architectures from both Intel and AMD, including also the latest Intel micro-blade servers. We present results in terms of performance, power consumption, overheads and relative cost.

Benchmark problems and solutions

NASA Technical Reports Server (NTRS)

Tam, Christopher K. W.

1995-01-01

The scientific committee, after careful consideration, adopted six categories of benchmark problems for the workshop. These problems do not cover all the important computational issues relevant to Computational Aeroacoustics (CAA). The deciding factor to limit the number of categories to six was the amount of effort needed to solve these problems. For reference purpose, the benchmark problems are provided here. They are followed by the exact or approximate analytical solutions. At present, an exact solution for the Category 6 problem is not available.

The Filament Sensor for Near Real-Time Detection of Cytoskeletal Fiber Structures

PubMed Central

Eltzner, Benjamin; Wollnik, Carina; Gottschlich, Carsten; Huckemann, Stephan; Rehfeldt, Florian

2015-01-01

A reliable extraction of filament data from microscopic images is of high interest in the analysis of acto-myosin structures as early morphological markers in mechanically guided differentiation of human mesenchymal stem cells and the understanding of the underlying fiber arrangement processes. In this paper, we propose the filament sensor (FS), a fast and robust processing sequence which detects and records location, orientation, length, and width for each single filament of an image, and thus allows for the above described analysis. The extraction of these features has previously not been possible with existing methods. We evaluate the performance of the proposed FS in terms of accuracy and speed in comparison to three existing methods with respect to their limited output. Further, we provide a benchmark dataset of real cell images along with filaments manually marked by a human expert as well as simulated benchmark images. The FS clearly outperforms existing methods in terms of computational runtime and filament extraction accuracy. The implementation of the FS and the benchmark database are available as open source. PMID:25996921

Benchmarking high performance computing architectures with CMS’ skeleton framework

DOE PAGES

Sexton-Kennedy, E.; Gartung, P.; Jones, C. D.

2017-11-23

Here, in 2012 CMS evaluated which underlying concurrency technology would be the best to use for its multi-threaded framework. The available technologies were evaluated on the high throughput computing systems dominating the resources in use at that time. A skeleton framework benchmarking suite that emulates the tasks performed within a CMSSW application was used to select Intel’s Thread Building Block library, based on the measured overheads in both memory and CPU on the different technologies benchmarked. In 2016 CMS will get access to high performance computing resources that use new many core architectures; machines such as Cori Phase 1&2, Theta,more » Mira. Because of this we have revived the 2012 benchmark to test it’s performance and conclusions on these new architectures. This talk will discuss the results of this exercise.« less

Benchmarking high performance computing architectures with CMS’ skeleton framework

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sexton-Kennedy, E.; Gartung, P.; Jones, C. D.

Here, in 2012 CMS evaluated which underlying concurrency technology would be the best to use for its multi-threaded framework. The available technologies were evaluated on the high throughput computing systems dominating the resources in use at that time. A skeleton framework benchmarking suite that emulates the tasks performed within a CMSSW application was used to select Intel’s Thread Building Block library, based on the measured overheads in both memory and CPU on the different technologies benchmarked. In 2016 CMS will get access to high performance computing resources that use new many core architectures; machines such as Cori Phase 1&2, Theta,more » Mira. Because of this we have revived the 2012 benchmark to test it’s performance and conclusions on these new architectures. This talk will discuss the results of this exercise.« less

HPGMG 1.0: A Benchmark for Ranking High Performance Computing Systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Adams, Mark; Brown, Jed; Shalf, John

2014-05-05

This document provides an overview of the benchmark ? HPGMG ? for ranking large scale general purpose computers for use on the Top500 list [8]. We provide a rationale for the need for a replacement for the current metric HPL, some background of the Top500 list and the challenges of developing such a metric; we discuss our design philosophy and methodology, and an overview of the specification of the benchmark. The primary documentation with maintained details on the specification can be found at hpgmg.org and the Wiki and benchmark code itself can be found in the repository https://bitbucket.org/hpgmg/hpgmg.

High-order continuum kinetic method for modeling plasma dynamics in phase space

DOE PAGES

Vogman, G. V.; Colella, P.; Shumlak, U.

2014-12-15

Continuum methods offer a high-fidelity means of simulating plasma kinetics. While computationally intensive, these methods are advantageous because they can be cast in conservation-law form, are not susceptible to noise, and can be implemented using high-order numerical methods. Advances in continuum method capabilities for modeling kinetic phenomena in plasmas require the development of validation tools in higher dimensional phase space and an ability to handle non-cartesian geometries. To that end, a new benchmark for validating Vlasov-Poisson simulations in 3D (x,v x,v y) is presented. The benchmark is based on the Dory-Guest-Harris instability and is successfully used to validate a continuummore » finite volume algorithm. To address challenges associated with non-cartesian geometries, unique features of cylindrical phase space coordinates are described. Preliminary results of continuum kinetic simulations in 4D (r,z,v r,v z) phase space are presented.« less

High-performance conjugate-gradient benchmark: A new metric for ranking high-performance computing systems

DOE PAGES

Dongarra, Jack; Heroux, Michael A.; Luszczek, Piotr

2015-08-17

Here, we describe a new high-performance conjugate-gradient (HPCG) benchmark. HPCG is composed of computations and data-access patterns commonly found in scientific applications. HPCG strives for a better correlation to existing codes from the computational science domain and to be representative of their performance. Furthermore, HPCG is meant to help drive the computer system design and implementation in directions that will better impact future performance improvement.

Benchmarking DFT and semi-empirical methods for a reliable and cost-efficient computational screening of benzofulvene derivatives as donor materials for small-molecule organic solar cells.

PubMed

Tortorella, Sara; Talamo, Maurizio Mastropasqua; Cardone, Antonio; Pastore, Mariachiara; De Angelis, Filippo

2016-02-24

A systematic computational investigation on the optical properties of a group of novel benzofulvene derivatives (Martinelli 2014 Org. Lett. 16 3424-7), proposed as possible donor materials in small molecule organic photovoltaic (smOPV) devices, is presented. A benchmark evaluation against experimental results on the accuracy of different exchange and correlation functionals and semi-empirical methods in predicting both reliable ground state equilibrium geometries and electronic absorption spectra is carried out. The benchmark of the geometry optimization level indicated that the best agreement with x-ray data is achieved by using the B3LYP functional. Concerning the optical gap prediction, we found that, among the employed functionals, MPW1K provides the most accurate excitation energies over the entire set of benzofulvenes. Similarly reliable results were also obtained for range-separated hybrid functionals (CAM-B3LYP and wB97XD) and for global hybrid methods incorporating a large amount of non-local exchange (M06-2X and M06-HF). Density functional theory (DFT) hybrids with a moderate (about 20-30%) extent of Hartree-Fock exchange (HFexc) (PBE0, B3LYP and M06) were also found to deliver HOMO-LUMO energy gaps which compare well with the experimental absorption maxima, thus representing a valuable alternative for a prompt and predictive estimation of the optical gap. The possibility of using completely semi-empirical approaches (AM1/ZINDO) is also discussed.

Numerical solutions for patterns statistics on Markov chains.

PubMed

Nuel, Gregory

2006-01-01

We propose here a review of the methods available to compute pattern statistics on text generated by a Markov source. Theoretical, but also numerical aspects are detailed for a wide range of techniques (exact, Gaussian, large deviations, binomial and compound Poisson). The SPatt package (Statistics for Pattern, free software available at http://stat.genopole.cnrs.fr/spatt) implementing all these methods is then used to compare all these approaches in terms of computational time and reliability in the most complete pattern statistics benchmark available at the present time.

Computational mechanics research and support for aerodynamics and hydraulics at TFHRC. Quarterly report January through March 2011. Year 1 Quarter 2 progress report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lottes, S. A.; Kulak, R. F.; Bojanowski, C.

2011-05-19

This project was established with a new interagency agreement between the Department of Energy and the Department of Transportation to provide collaborative research, development, and benchmarking of advanced three-dimensional computational mechanics analysis methods to the aerodynamics and hydraulics laboratories at the Turner-Fairbank Highway Research Center for a period of five years, beginning in October 2010. The analysis methods employ well-benchmarked and supported commercial computational mechanics software. Computational mechanics encompasses the areas of Computational Fluid Dynamics (CFD), Computational Wind Engineering (CWE), Computational Structural Mechanics (CSM), and Computational Multiphysics Mechanics (CMM) applied in Fluid-Structure Interaction (FSI) problems. The major areas of focusmore » of the project are wind and water loads on bridges - superstructure, deck, cables, and substructure (including soil), primarily during storms and flood events - and the risks that these loads pose to structural failure. For flood events at bridges, another major focus of the work is assessment of the risk to bridges caused by scour of stream and riverbed material away from the foundations of a bridge. Other areas of current research include modeling of flow through culverts to assess them for fish passage, modeling of the salt spray transport into bridge girders to address suitability of using weathering steel in bridges, vehicle stability under high wind loading, and the use of electromagnetic shock absorbers to improve vehicle stability under high wind conditions. This quarterly report documents technical progress on the project tasks for the period of January through March 2011.« less

Second Computational Aeroacoustics (CAA) Workshop on Benchmark Problems

NASA Technical Reports Server (NTRS)

Tam, C. K. W. (Editor); Hardin, J. C. (Editor)

1997-01-01

The proceedings of the Second Computational Aeroacoustics (CAA) Workshop on Benchmark Problems held at Florida State University are the subject of this report. For this workshop, problems arising in typical industrial applications of CAA were chosen. Comparisons between numerical solutions and exact solutions are presented where possible.

Radiation Detection Computational Benchmark Scenarios

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shaver, Mark W.; Casella, Andrew M.; Wittman, Richard S.

2013-09-24

Modeling forms an important component of radiation detection development, allowing for testing of new detector designs, evaluation of existing equipment against a wide variety of potential threat sources, and assessing operation performance of radiation detection systems. This can, however, result in large and complex scenarios which are time consuming to model. A variety of approaches to radiation transport modeling exist with complementary strengths and weaknesses for different problems. This variety of approaches, and the development of promising new tools (such as ORNL’s ADVANTG) which combine benefits of multiple approaches, illustrates the need for a means of evaluating or comparing differentmore » techniques for radiation detection problems. This report presents a set of 9 benchmark problems for comparing different types of radiation transport calculations, identifying appropriate tools for classes of problems, and testing and guiding the development of new methods. The benchmarks were drawn primarily from existing or previous calculations with a preference for scenarios which include experimental data, or otherwise have results with a high level of confidence, are non-sensitive, and represent problem sets of interest to NA-22. From a technical perspective, the benchmarks were chosen to span a range of difficulty and to include gamma transport, neutron transport, or both and represent different important physical processes and a range of sensitivity to angular or energy fidelity. Following benchmark identification, existing information about geometry, measurements, and previous calculations were assembled. Monte Carlo results (MCNP decks) were reviewed or created and re-run in order to attain accurate computational times and to verify agreement with experimental data, when present. Benchmark information was then conveyed to ORNL in order to guide testing and development of hybrid calculations. The results of those ADVANTG calculations were then sent to PNNL for compilation. This is a report describing the details of the selected Benchmarks and results from various transport codes.« less

Unstructured Adaptive (UA) NAS Parallel Benchmark. Version 1.0

NASA Technical Reports Server (NTRS)

Feng, Huiyu; VanderWijngaart, Rob; Biswas, Rupak; Mavriplis, Catherine

2004-01-01

We present a complete specification of a new benchmark for measuring the performance of modern computer systems when solving scientific problems featuring irregular, dynamic memory accesses. It complements the existing NAS Parallel Benchmark suite. The benchmark involves the solution of a stylized heat transfer problem in a cubic domain, discretized on an adaptively refined, unstructured mesh.

A Combined Experimental and Computational Study on Selected Physical Properties of Aminosilicones

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perry, RJ; Genovese, SE; Farnum, RL

2014-01-29

A number of physical properties of aminosilicones have been determined experimentally and predicted computationally. It was found that COSMO-RS predicted the densities of the materials under study to within about 4% of the experimentally determined values. Vapor pressure measurements were performed, and all of the aminosilicones of interest were found to be significantly less volatile than the benchmark MEA material. COSMO-RS was reasonably accurate for predicting the vapor pressures for aminosilicones that were thermally stable. The heat capacities of all aminosilicones tested were between 2.0 and 2.3 J/(g.degrees C); again substantially lower than a benchmark 30% aqueous MEA solution. Surfacemore » energies for the aminosilicones were found to be 23.3-28.3 dyne/cm and were accurately predicted using the parachor method.« less

Benchmarking fully analytic DFT force fields for vibrational spectroscopy: A study on halogenated compounds

NASA Astrophysics Data System (ADS)

Pietropolli Charmet, Andrea; Cornaton, Yann

2018-05-01

This work presents an investigation of the theoretical predictions yielded by anharmonic force fields having the cubic and quartic force constants are computed analytically by means of density functional theory (DFT) using the recursive scheme developed by M. Ringholm et al. (J. Comput. Chem. 35 (2014) 622). Different functionals (namely B3LYP, PBE, PBE0 and PW86x) and basis sets were used for calculating the anharmonic vibrational spectra of two halomethanes. The benchmark analysis carried out demonstrates the reliability and overall good performances offered by hybrid approaches, where the harmonic data obtained at the coupled cluster with single and double excitations level of theory augmented by a perturbational estimate of the effects of connected triple excitations, CCSD(T), are combined with the fully analytic higher order force constants yielded by DFT functionals. These methods lead to reliable and computationally affordable calculations of anharmonic vibrational spectra with an accuracy comparable to that yielded by hybrid force fields having the anharmonic force fields computed at second order Møller-Plesset perturbation theory (MP2) level of theory using numerical differentiation but without the corresponding potential issues related to computational costs and numerical errors.

SU-D-BRD-03: A Gateway for GPU Computing in Cancer Radiotherapy Research

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jia, X; Folkerts, M; Shi, F

Purpose: Graphics Processing Unit (GPU) has become increasingly important in radiotherapy. However, it is still difficult for general clinical researchers to access GPU codes developed by other researchers, and for developers to objectively benchmark their codes. Moreover, it is quite often to see repeated efforts spent on developing low-quality GPU codes. The goal of this project is to establish an infrastructure for testing GPU codes, cross comparing them, and facilitating code distributions in radiotherapy community. Methods: We developed a system called Gateway for GPU Computing in Cancer Radiotherapy Research (GCR2). A number of GPU codes developed by our group andmore » other developers can be accessed via a web interface. To use the services, researchers first upload their test data or use the standard data provided by our system. Then they can select the GPU device on which the code will be executed. Our system offers all mainstream GPU hardware for code benchmarking purpose. After the code running is complete, the system automatically summarizes and displays the computing results. We also released a SDK to allow the developers to build their own algorithm implementation and submit their binary codes to the system. The submitted code is then systematically benchmarked using a variety of GPU hardware and representative data provided by our system. The developers can also compare their codes with others and generate benchmarking reports. Results: It is found that the developed system is fully functioning. Through a user-friendly web interface, researchers are able to test various GPU codes. Developers also benefit from this platform by comprehensively benchmarking their codes on various GPU platforms and representative clinical data sets. Conclusion: We have developed an open platform allowing the clinical researchers and developers to access the GPUs and GPU codes. This development will facilitate the utilization of GPU in radiation therapy field.« less

Parallel 3D Mortar Element Method for Adaptive Nonconforming Meshes

NASA Technical Reports Server (NTRS)

Feng, Huiyu; Mavriplis, Catherine; VanderWijngaart, Rob; Biswas, Rupak

2004-01-01

High order methods are frequently used in computational simulation for their high accuracy. An efficient way to avoid unnecessary computation in smooth regions of the solution is to use adaptive meshes which employ fine grids only in areas where they are needed. Nonconforming spectral elements allow the grid to be flexibly adjusted to satisfy the computational accuracy requirements. The method is suitable for computational simulations of unsteady problems with very disparate length scales or unsteady moving features, such as heat transfer, fluid dynamics or flame combustion. In this work, we select the Mark Element Method (MEM) to handle the non-conforming interfaces between elements. A new technique is introduced to efficiently implement MEM in 3-D nonconforming meshes. By introducing an "intermediate mortar", the proposed method decomposes the projection between 3-D elements and mortars into two steps. In each step, projection matrices derived in 2-D are used. The two-step method avoids explicitly forming/deriving large projection matrices for 3-D meshes, and also helps to simplify the implementation. This new technique can be used for both h- and p-type adaptation. This method is applied to an unsteady 3-D moving heat source problem. With our new MEM implementation, mesh adaptation is able to efficiently refine the grid near the heat source and coarsen the grid once the heat source passes. The savings in computational work resulting from the dynamic mesh adaptation is demonstrated by the reduction of the the number of elements used and CPU time spent. MEM and mesh adaptation, respectively, bring irregularity and dynamics to the computer memory access pattern. Hence, they provide a good way to gauge the performance of computer systems when running scientific applications whose memory access patterns are irregular and unpredictable. We select a 3-D moving heat source problem as the Unstructured Adaptive (UA) grid benchmark, a new component of the NAS Parallel Benchmarks (NPB). In this paper, we present some interesting performance results of ow OpenMP parallel implementation on different architectures such as the SGI Origin2000, SGI Altix, and Cray MTA-2.

Benchmarking Multilayer-HySEA model for landslide generated tsunami. HTHMP validation process.

NASA Astrophysics Data System (ADS)

Macias, J.; Escalante, C.; Castro, M. J.

2017-12-01

Landslide tsunami hazard may be dominant along significant parts of the coastline around the world, in particular in the USA, as compared to hazards from other tsunamigenic sources. This fact motivated NTHMP about the need of benchmarking models for landslide generated tsunamis, following the same methodology already used for standard tsunami models when the source is seismic. To perform the above-mentioned validation process, a set of candidate benchmarks were proposed. These benchmarks are based on a subset of available laboratory data sets for solid slide experiments and deformable slide experiments, and include both submarine and subaerial slides. A benchmark based on a historic field event (Valdez, AK, 1964) close the list of proposed benchmarks. A total of 7 benchmarks. The Multilayer-HySEA model including non-hydrostatic effects has been used to perform all the benchmarking problems dealing with laboratory experiments proposed in the workshop that was organized at Texas A&M University - Galveston, on January 9-11, 2017 by NTHMP. The aim of this presentation is to show some of the latest numerical results obtained with the Multilayer-HySEA (non-hydrostatic) model in the framework of this validation effort.Acknowledgements. This research has been partially supported by the Spanish Government Research project SIMURISK (MTM2015-70490-C02-01-R) and University of Malaga, Campus de Excelencia Internacional Andalucía Tech. The GPU computations were performed at the Unit of Numerical Methods (University of Malaga).

A Simple Graphical Method for Quantification of Disaster Management Surge Capacity Using Computer Simulation and Process-control Tools.

PubMed

Franc, Jeffrey Michael; Ingrassia, Pier Luigi; Verde, Manuela; Colombo, Davide; Della Corte, Francesco

2015-02-01

Surge capacity, or the ability to manage an extraordinary volume of patients, is fundamental for hospital management of mass-casualty incidents. However, quantification of surge capacity is difficult and no universal standard for its measurement has emerged, nor has a standardized statistical method been advocated. As mass-casualty incidents are rare, simulation may represent a viable alternative to measure surge capacity. Hypothesis/Problem The objective of the current study was to develop a statistical method for the quantification of surge capacity using a combination of computer simulation and simple process-control statistical tools. Length-of-stay (LOS) and patient volume (PV) were used as metrics. The use of this method was then demonstrated on a subsequent computer simulation of an emergency department (ED) response to a mass-casualty incident. In the derivation phase, 357 participants in five countries performed 62 computer simulations of an ED response to a mass-casualty incident. Benchmarks for ED response were derived from these simulations, including LOS and PV metrics for triage, bed assignment, physician assessment, and disposition. In the application phase, 13 students of the European Master in Disaster Medicine (EMDM) program completed the same simulation scenario, and the results were compared to the standards obtained in the derivation phase. Patient-volume metrics included number of patients to be triaged, assigned to rooms, assessed by a physician, and disposed. Length-of-stay metrics included median time to triage, room assignment, physician assessment, and disposition. Simple graphical methods were used to compare the application phase group to the derived benchmarks using process-control statistical tools. The group in the application phase failed to meet the indicated standard for LOS from admission to disposition decision. This study demonstrates how simulation software can be used to derive values for objective benchmarks of ED surge capacity using PV and LOS metrics. These objective metrics can then be applied to other simulation groups using simple graphical process-control tools to provide a numeric measure of surge capacity. Repeated use in simulations of actual EDs may represent a potential means of objectively quantifying disaster management surge capacity. It is hoped that the described statistical method, which is simple and reusable, will be useful for investigators in this field to apply to their own research.

Phase field benchmark problems for dendritic growth and linear elasticity

DOE PAGES

Jokisaari, Andrea M.; Voorhees, P. W.; Guyer, Jonathan E.; ...

2018-03-26

We present the second set of benchmark problems for phase field models that are being jointly developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST) along with input from other members in the phase field community. As the integrated computational materials engineering (ICME) approach to materials design has gained traction, there is an increasing need for quantitative phase field results. New algorithms and numerical implementations increase computational capabilities, necessitating standard problems to evaluate their impact on simulated microstructure evolution as well as their computational performance. We propose one benchmark problem formore » solidifiication and dendritic growth in a single-component system, and one problem for linear elasticity via the shape evolution of an elastically constrained precipitate. We demonstrate the utility and sensitivity of the benchmark problems by comparing the results of 1) dendritic growth simulations performed with different time integrators and 2) elastically constrained precipitate simulations with different precipitate sizes, initial conditions, and elastic moduli. As a result, these numerical benchmark problems will provide a consistent basis for evaluating different algorithms, both existing and those to be developed in the future, for accuracy and computational efficiency when applied to simulate physics often incorporated in phase field models.« less

Phase field benchmark problems for dendritic growth and linear elasticity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jokisaari, Andrea M.; Voorhees, P. W.; Guyer, Jonathan E.

We present the second set of benchmark problems for phase field models that are being jointly developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST) along with input from other members in the phase field community. As the integrated computational materials engineering (ICME) approach to materials design has gained traction, there is an increasing need for quantitative phase field results. New algorithms and numerical implementations increase computational capabilities, necessitating standard problems to evaluate their impact on simulated microstructure evolution as well as their computational performance. We propose one benchmark problem formore » solidifiication and dendritic growth in a single-component system, and one problem for linear elasticity via the shape evolution of an elastically constrained precipitate. We demonstrate the utility and sensitivity of the benchmark problems by comparing the results of 1) dendritic growth simulations performed with different time integrators and 2) elastically constrained precipitate simulations with different precipitate sizes, initial conditions, and elastic moduli. As a result, these numerical benchmark problems will provide a consistent basis for evaluating different algorithms, both existing and those to be developed in the future, for accuracy and computational efficiency when applied to simulate physics often incorporated in phase field models.« less

Assessment of composite motif discovery methods.

PubMed

Klepper, Kjetil; Sandve, Geir K; Abul, Osman; Johansen, Jostein; Drablos, Finn

2008-02-26

Computational discovery of regulatory elements is an important area of bioinformatics research and more than a hundred motif discovery methods have been published. Traditionally, most of these methods have addressed the problem of single motif discovery - discovering binding motifs for individual transcription factors. In higher organisms, however, transcription factors usually act in combination with nearby bound factors to induce specific regulatory behaviours. Hence, recent focus has shifted from single motifs to the discovery of sets of motifs bound by multiple cooperating transcription factors, so called composite motifs or cis-regulatory modules. Given the large number and diversity of methods available, independent assessment of methods becomes important. Although there have been several benchmark studies of single motif discovery, no similar studies have previously been conducted concerning composite motif discovery. We have developed a benchmarking framework for composite motif discovery and used it to evaluate the performance of eight published module discovery tools. Benchmark datasets were constructed based on real genomic sequences containing experimentally verified regulatory modules, and the module discovery programs were asked to predict both the locations of these modules and to specify the single motifs involved. To aid the programs in their search, we provided position weight matrices corresponding to the binding motifs of the transcription factors involved. In addition, selections of decoy matrices were mixed with the genuine matrices on one dataset to test the response of programs to varying levels of noise. Although some of the methods tested tended to score somewhat better than others overall, there were still large variations between individual datasets and no single method performed consistently better than the rest in all situations. The variation in performance on individual datasets also shows that the new benchmark datasets represents a suitable variety of challenges to most methods for module discovery.

Computational Efficiency of the Simplex Embedding Method in Convex Nondifferentiable Optimization

NASA Astrophysics Data System (ADS)

Kolosnitsyn, A. V.

2018-02-01

The simplex embedding method for solving convex nondifferentiable optimization problems is considered. A description of modifications of this method based on a shift of the cutting plane intended for cutting off the maximum number of simplex vertices is given. These modification speed up the problem solution. A numerical comparison of the efficiency of the proposed modifications based on the numerical solution of benchmark convex nondifferentiable optimization problems is presented.

FDA Benchmark Medical Device Flow Models for CFD Validation.

PubMed

Malinauskas, Richard A; Hariharan, Prasanna; Day, Steven W; Herbertson, Luke H; Buesen, Martin; Steinseifer, Ulrich; Aycock, Kenneth I; Good, Bryan C; Deutsch, Steven; Manning, Keefe B; Craven, Brent A

Computational fluid dynamics (CFD) is increasingly being used to develop blood-contacting medical devices. However, the lack of standardized methods for validating CFD simulations and blood damage predictions limits its use in the safety evaluation of devices. Through a U.S. Food and Drug Administration (FDA) initiative, two benchmark models of typical device flow geometries (nozzle and centrifugal blood pump) were tested in multiple laboratories to provide experimental velocities, pressures, and hemolysis data to support CFD validation. In addition, computational simulations were performed by more than 20 independent groups to assess current CFD techniques. The primary goal of this article is to summarize the FDA initiative and to report recent findings from the benchmark blood pump model study. Discrepancies between CFD predicted velocities and those measured using particle image velocimetry most often occurred in regions of flow separation (e.g., downstream of the nozzle throat, and in the pump exit diffuser). For the six pump test conditions, 57% of the CFD predictions of pressure head were within one standard deviation of the mean measured values. Notably, only 37% of all CFD submissions contained hemolysis predictions. This project aided in the development of an FDA Guidance Document on factors to consider when reporting computational studies in medical device regulatory submissions. There is an accompanying podcast available for this article. Please visit the journal's Web site (www.asaiojournal.com) to listen.

Solutions of the two-dimensional Hubbard model: Benchmarks and results from a wide range of numerical algorithms

DOE PAGES

LeBlanc, J. P. F.; Antipov, Andrey E.; Becca, Federico; ...

2015-12-14

Numerical results for ground-state and excited-state properties (energies, double occupancies, and Matsubara-axis self-energies) of the single-orbital Hubbard model on a two-dimensional square lattice are presented, in order to provide an assessment of our ability to compute accurate results in the thermodynamic limit. Many methods are employed, including auxiliary-field quantum Monte Carlo, bare and bold-line diagrammatic Monte Carlo, method of dual fermions, density matrix embedding theory, density matrix renormalization group, dynamical cluster approximation, diffusion Monte Carlo within a fixed-node approximation, unrestricted coupled cluster theory, and multireference projected Hartree-Fock methods. Comparison of results obtained by different methods allows for the identification ofmore » uncertainties and systematic errors. The importance of extrapolation to converged thermodynamic-limit values is emphasized. Furthermore, cases where agreement between different methods is obtained establish benchmark results that may be useful in the validation of new approaches and the improvement of existing methods.« less

Thermo-hydro-mechanical-chemical processes in fractured-porous media: Benchmarks and examples

NASA Astrophysics Data System (ADS)

Kolditz, O.; Shao, H.; Görke, U.; Kalbacher, T.; Bauer, S.; McDermott, C. I.; Wang, W.

2012-12-01

The book comprises an assembly of benchmarks and examples for porous media mechanics collected over the last twenty years. Analysis of thermo-hydro-mechanical-chemical (THMC) processes is essential to many applications in environmental engineering, such as geological waste deposition, geothermal energy utilisation, carbon capture and storage, water resources management, hydrology, even climate change. In order to assess the feasibility as well as the safety of geotechnical applications, process-based modelling is the only tool to put numbers, i.e. to quantify future scenarios. This charges a huge responsibility concerning the reliability of computational tools. Benchmarking is an appropriate methodology to verify the quality of modelling tools based on best practices. Moreover, benchmarking and code comparison foster community efforts. The benchmark book is part of the OpenGeoSys initiative - an open source project to share knowledge and experience in environmental analysis and scientific computation.

Pse-Analysis: a python package for DNA/RNA and protein/ peptide sequence analysis based on pseudo components and kernel methods.

PubMed

Liu, Bin; Wu, Hao; Zhang, Deyuan; Wang, Xiaolong; Chou, Kuo-Chen

2017-02-21

To expedite the pace in conducting genome/proteome analysis, we have developed a Python package called Pse-Analysis. The powerful package can automatically complete the following five procedures: (1) sample feature extraction, (2) optimal parameter selection, (3) model training, (4) cross validation, and (5) evaluating prediction quality. All the work a user needs to do is to input a benchmark dataset along with the query biological sequences concerned. Based on the benchmark dataset, Pse-Analysis will automatically construct an ideal predictor, followed by yielding the predicted results for the submitted query samples. All the aforementioned tedious jobs can be automatically done by the computer. Moreover, the multiprocessing technique was adopted to enhance computational speed by about 6 folds. The Pse-Analysis Python package is freely accessible to the public at http://bioinformatics.hitsz.edu.cn/Pse-Analysis/, and can be directly run on Windows, Linux, and Unix.

Third Computational Aeroacoustics (CAA) Workshop on Benchmark Problems

NASA Technical Reports Server (NTRS)

Dahl, Milo D. (Editor)

2000-01-01

The proceedings of the Third Computational Aeroacoustics (CAA) Workshop on Benchmark Problems cosponsored by the Ohio Aerospace Institute and the NASA Glenn Research Center are the subject of this report. Fan noise was the chosen theme for this workshop with representative problems encompassing four of the six benchmark problem categories. The other two categories were related to jet noise and cavity noise. For the first time in this series of workshops, the computational results for the cavity noise problem were compared to experimental data. All the other problems had exact solutions, which are included in this report. The Workshop included a panel discussion by representatives of industry. The participants gave their views on the status of applying computational aeroacoustics to solve practical industry related problems and what issues need to be addressed to make CAA a robust design tool.

Benchmark Comparison of Cloud Analytics Methods Applied to Earth Observations

NASA Technical Reports Server (NTRS)

Lynnes, Chris; Little, Mike; Huang, Thomas; Jacob, Joseph; Yang, Phil; Kuo, Kwo-Sen

2016-01-01

Cloud computing has the potential to bring high performance computing capabilities to the average science researcher. However, in order to take full advantage of cloud capabilities, the science data used in the analysis must often be reorganized. This typically involves sharding the data across multiple nodes to enable relatively fine-grained parallelism. This can be either via cloud-based file systems or cloud-enabled databases such as Cassandra, Rasdaman or SciDB. Since storing an extra copy of data leads to increased cost and data management complexity, NASA is interested in determining the benefits and costs of various cloud analytics methods for real Earth Observation cases. Accordingly, NASA's Earth Science Technology Office and Earth Science Data and Information Systems project have teamed with cloud analytics practitioners to run a benchmark comparison on cloud analytics methods using the same input data and analysis algorithms. We have particularly looked at analysis algorithms that work over long time series, because these are particularly intractable for many Earth Observation datasets which typically store data with one or just a few time steps per file. This post will present side-by-side cost and performance results for several common Earth observation analysis operations.

Benchmark Comparison of Cloud Analytics Methods Applied to Earth Observations

NASA Astrophysics Data System (ADS)

Lynnes, C.; Little, M. M.; Huang, T.; Jacob, J. C.; Yang, C. P.; Kuo, K. S.

2016-12-01

Cloud computing has the potential to bring high performance computing capabilities to the average science researcher. However, in order to take full advantage of cloud capabilities, the science data used in the analysis must often be reorganized. This typically involves sharding the data across multiple nodes to enable relatively fine-grained parallelism. This can be either via cloud-based filesystems or cloud-enabled databases such as Cassandra, Rasdaman or SciDB. Since storing an extra copy of data leads to increased cost and data management complexity, NASA is interested in determining the benefits and costs of various cloud analytics methods for real Earth Observation cases. Accordingly, NASA's Earth Science Technology Office and Earth Science Data and Information Systems project have teamed with cloud analytics practitioners to run a benchmark comparison on cloud analytics methods using the same input data and analysis algorithms. We have particularly looked at analysis algorithms that work over long time series, because these are particularly intractable for many Earth Observation datasets which typically store data with one or just a few time steps per file. This post will present side-by-side cost and performance results for several common Earth observation analysis operations.

Assessment of different radiative transfer equation solvers for combined natural convection and radiation heat transfer problems

NASA Astrophysics Data System (ADS)

Sun, Yujia; Zhang, Xiaobing; Howell, John R.

2017-06-01

This work investigates the performance of the DOM, FVM, P1, SP3 and P3 methods for 2D combined natural convection and radiation heat transfer for an absorbing, emitting medium. The Monte Carlo method is used to solve the RTE coupled with the energy equation, and its results are used as benchmark solutions. Effects of the Rayleigh number, Planck number and optical thickness are considered, all covering several orders of magnitude. Temperature distributions, heat transfer rate and computational performance in terms of accuracy and computing time are presented and analyzed.

Computational scheme for pH-dependent binding free energy calculation with explicit solvent.

PubMed

Lee, Juyong; Miller, Benjamin T; Brooks, Bernard R

2016-01-01

We present a computational scheme to compute the pH-dependence of binding free energy with explicit solvent. Despite the importance of pH, the effect of pH has been generally neglected in binding free energy calculations because of a lack of accurate methods to model it. To address this limitation, we use a constant-pH methodology to obtain a true ensemble of multiple protonation states of a titratable system at a given pH and analyze the ensemble using the Bennett acceptance ratio (BAR) method. The constant pH method is based on the combination of enveloping distribution sampling (EDS) with the Hamiltonian replica exchange method (HREM), which yields an accurate semi-grand canonical ensemble of a titratable system. By considering the free energy change of constraining multiple protonation states to a single state or releasing a single protonation state to multiple states, the pH dependent binding free energy profile can be obtained. We perform benchmark simulations of a host-guest system: cucurbit[7]uril (CB[7]) and benzimidazole (BZ). BZ experiences a large pKa shift upon complex formation. The pH-dependent binding free energy profiles of the benchmark system are obtained with three different long-range interaction calculation schemes: a cutoff, the particle mesh Ewald (PME), and the isotropic periodic sum (IPS) method. Our scheme captures the pH-dependent behavior of binding free energy successfully. Absolute binding free energy values obtained with the PME and IPS methods are consistent, while cutoff method results are off by 2 kcal mol(-1) . We also discuss the characteristics of three long-range interaction calculation methods for constant-pH simulations. © 2015 The Protein Society.

Benchmarking Brain-Computer Interfaces Outside the Laboratory: The Cybathlon 2016

PubMed Central

Novak, Domen; Sigrist, Roland; Gerig, Nicolas J.; Wyss, Dario; Bauer, René; Götz, Ulrich; Riener, Robert

2018-01-01

This paper presents a new approach to benchmarking brain-computer interfaces (BCIs) outside the lab. A computer game was created that mimics a real-world application of assistive BCIs, with the main outcome metric being the time needed to complete the game. This approach was used at the Cybathlon 2016, a competition for people with disabilities who use assistive technology to achieve tasks. The paper summarizes the technical challenges of BCIs, describes the design of the benchmarking game, then describes the rules for acceptable hardware, software and inclusion of human pilots in the BCI competition at the Cybathlon. The 11 participating teams, their approaches, and their results at the Cybathlon are presented. Though the benchmarking procedure has some limitations (for instance, we were unable to identify any factors that clearly contribute to BCI performance), it can be successfully used to analyze BCI performance in realistic, less structured conditions. In the future, the parameters of the benchmarking game could be modified to better mimic different applications (e.g., the need to use some commands more frequently than others). Furthermore, the Cybathlon has the potential to showcase such devices to the general public. PMID:29375294

The Shortlist Method for fast computation of the Earth Mover's Distance and finding optimal solutions to transportation problems.

PubMed

Gottschlich, Carsten; Schuhmacher, Dominic

2014-01-01

Finding solutions to the classical transportation problem is of great importance, since this optimization problem arises in many engineering and computer science applications. Especially the Earth Mover's Distance is used in a plethora of applications ranging from content-based image retrieval, shape matching, fingerprint recognition, object tracking and phishing web page detection to computing color differences in linguistics and biology. Our starting point is the well-known revised simplex algorithm, which iteratively improves a feasible solution to optimality. The Shortlist Method that we propose substantially reduces the number of candidates inspected for improving the solution, while at the same time balancing the number of pivots required. Tests on simulated benchmarks demonstrate a considerable reduction in computation time for the new method as compared to the usual revised simplex algorithm implemented with state-of-the-art initialization and pivot strategies. As a consequence, the Shortlist Method facilitates the computation of large scale transportation problems in viable time. In addition we describe a novel method for finding an initial feasible solution which we coin Modified Russell's Method.

The Shortlist Method for Fast Computation of the Earth Mover's Distance and Finding Optimal Solutions to Transportation Problems

PubMed Central

Gottschlich, Carsten; Schuhmacher, Dominic

2014-01-01

Finding solutions to the classical transportation problem is of great importance, since this optimization problem arises in many engineering and computer science applications. Especially the Earth Mover's Distance is used in a plethora of applications ranging from content-based image retrieval, shape matching, fingerprint recognition, object tracking and phishing web page detection to computing color differences in linguistics and biology. Our starting point is the well-known revised simplex algorithm, which iteratively improves a feasible solution to optimality. The Shortlist Method that we propose substantially reduces the number of candidates inspected for improving the solution, while at the same time balancing the number of pivots required. Tests on simulated benchmarks demonstrate a considerable reduction in computation time for the new method as compared to the usual revised simplex algorithm implemented with state-of-the-art initialization and pivot strategies. As a consequence, the Shortlist Method facilitates the computation of large scale transportation problems in viable time. In addition we describe a novel method for finding an initial feasible solution which we coin Modified Russell's Method. PMID:25310106

Spin Glass Patch Planting

NASA Technical Reports Server (NTRS)

Wang, Wenlong; Mandra, Salvatore; Katzgraber, Helmut G.

2016-01-01

In this paper, we propose a patch planting method for creating arbitrarily large spin glass instances with known ground states. The scaling of the computational complexity of these instances with various block numbers and sizes is investigated and compared with random instances using population annealing Monte Carlo and the quantum annealing DW2X machine. The method can be useful for benchmarking tests for future generation quantum annealing machines, classical and quantum mechanical optimization algorithms.

Combining Rosetta with molecular dynamics (MD): A benchmark of the MD-based ensemble protein design.

PubMed

Ludwiczak, Jan; Jarmula, Adam; Dunin-Horkawicz, Stanislaw

2018-07-01

Computational protein design is a set of procedures for computing amino acid sequences that will fold into a specified structure. Rosetta Design, a commonly used software for protein design, allows for the effective identification of sequences compatible with a given backbone structure, while molecular dynamics (MD) simulations can thoroughly sample near-native conformations. We benchmarked a procedure in which Rosetta design is started on MD-derived structural ensembles and showed that such a combined approach generates 20-30% more diverse sequences than currently available methods with only a slight increase in computation time. Importantly, the increase in diversity is achieved without a loss in the quality of the designed sequences assessed by their resemblance to natural sequences. We demonstrate that the MD-based procedure is also applicable to de novo design tasks started from backbone structures without any sequence information. In addition, we implemented a protocol that can be used to assess the stability of designed models and to select the best candidates for experimental validation. In sum our results demonstrate that the MD ensemble-based flexible backbone design can be a viable method for protein design, especially for tasks that require a large pool of diverse sequences. Copyright © 2018 Elsevier Inc. All rights reserved.

Optimally stopped variational quantum algorithms

NASA Astrophysics Data System (ADS)

Vinci, Walter; Shabani, Alireza

2018-04-01

Quantum processors promise a paradigm shift in high-performance computing which needs to be assessed by accurate benchmarking measures. In this article, we introduce a benchmark for the variational quantum algorithm (VQA), recently proposed as a heuristic algorithm for small-scale quantum processors. In VQA, a classical optimization algorithm guides the processor's quantum dynamics to yield the best solution for a given problem. A complete assessment of the scalability and competitiveness of VQA should take into account both the quality and the time of dynamics optimization. The method of optimal stopping, employed here, provides such an assessment by explicitly including time as a cost factor. Here, we showcase this measure for benchmarking VQA as a solver for some quadratic unconstrained binary optimization. Moreover, we show that a better choice for the cost function of the classical routine can significantly improve the performance of the VQA algorithm and even improve its scaling properties.

Using ontology databases for scalable query answering, inconsistency detection, and data integration

PubMed Central

Dou, Dejing

2011-01-01

An ontology database is a basic relational database management system that models an ontology plus its instances. To reason over the transitive closure of instances in the subsumption hierarchy, for example, an ontology database can either unfold views at query time or propagate assertions using triggers at load time. In this paper, we use existing benchmarks to evaluate our method—using triggers—and we demonstrate that by forward computing inferences, we not only improve query time, but the improvement appears to cost only more space (not time). However, we go on to show that the true penalties were simply opaque to the benchmark, i.e., the benchmark inadequately captures load-time costs. We have applied our methods to two case studies in biomedicine, using ontologies and data from genetics and neuroscience to illustrate two important applications: first, ontology databases answer ontology-based queries effectively; second, using triggers, ontology databases detect instance-based inconsistencies—something not possible using views. Finally, we demonstrate how to extend our methods to perform data integration across multiple, distributed ontology databases. PMID:22163378

Computational mechanics research and support for aerodynamics and hydraulics at TFHRC year 1 quarter 4 progress report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lottes, S.A.; Kulak, R.F.; Bojanowski, C.

2011-12-09

The computational fluid dynamics (CFD) and computational structural mechanics (CSM) focus areas at Argonne's Transportation Research and Analysis Computing Center (TRACC) initiated a project to support and compliment the experimental programs at the Turner-Fairbank Highway Research Center (TFHRC) with high performance computing based analysis capabilities in August 2010. The project was established with a new interagency agreement between the Department of Energy and the Department of Transportation to provide collaborative research, development, and benchmarking of advanced three-dimensional computational mechanics analysis methods to the aerodynamics and hydraulics laboratories at TFHRC for a period of five years, beginning in October 2010. Themore » analysis methods employ well-benchmarked and supported commercial computational mechanics software. Computational mechanics encompasses the areas of Computational Fluid Dynamics (CFD), Computational Wind Engineering (CWE), Computational Structural Mechanics (CSM), and Computational Multiphysics Mechanics (CMM) applied in Fluid-Structure Interaction (FSI) problems. The major areas of focus of the project are wind and water effects on bridges - superstructure, deck, cables, and substructure (including soil), primarily during storms and flood events - and the risks that these loads pose to structural failure. For flood events at bridges, another major focus of the work is assessment of the risk to bridges caused by scour of stream and riverbed material away from the foundations of a bridge. Other areas of current research include modeling of flow through culverts to assess them for fish passage, modeling of the salt spray transport into bridge girders to address suitability of using weathering steel in bridges, CFD analysis of the operation of the wind tunnel in the TFCHR wind engineering laboratory, vehicle stability under high wind loading, and the use of electromagnetic shock absorbers to improve vehicle stability under high wind conditions. This quarterly report documents technical progress on the project tasks for the period of July through September 2011.« less

Performance of Landslide-HySEA tsunami model for NTHMP benchmarking validation process

NASA Astrophysics Data System (ADS)

Macias, Jorge

2017-04-01

In its FY2009 Strategic Plan, the NTHMP required that all numerical tsunami inundation models be verified as accurate and consistent through a model benchmarking process. This was completed in 2011, but only for seismic tsunami sources and in a limited manner for idealized solid underwater landslides. Recent work by various NTHMP states, however, has shown that landslide tsunami hazard may be dominant along significant parts of the US coastline, as compared to hazards from other tsunamigenic sources. To perform the above-mentioned validation process, a set of candidate benchmarks were proposed. These benchmarks are based on a subset of available laboratory date sets for solid slide experiments and deformable slide experiments, and include both submarine and subaerial slides. A benchmark based on a historic field event (Valdez, AK, 1964) close the list of proposed benchmarks. The Landslide-HySEA model has participated in the workshop that was organized at Texas A&M University - Galveston, on January 9-11, 2017. The aim of this presentation is to show some of the numerical results obtained for Landslide-HySEA in the framework of this benchmarking validation/verification effort. Acknowledgements. This research has been partially supported by the Junta de Andalucía research project TESELA (P11-RNM7069), the Spanish Government Research project SIMURISK (MTM2015-70490-C02-01-R) and Universidad de Málaga, Campus de Excelencia Internacional Andalucía Tech. The GPU computations were performed at the Unit of Numerical Methods (University of Malaga).

Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build

NASA Astrophysics Data System (ADS)

Schwegler, Eric; Challacombe, Matt; Head-Gordon, Martin

1997-06-01

A new linear scaling method for computation of the Cartesian Gaussian-based Hartree-Fock exchange matrix is described, which employs a method numerically equivalent to standard direct SCF, and which does not enforce locality of the density matrix. With a previously described method for computing the Coulomb matrix [J. Chem. Phys. 106, 5526 (1997)], linear scaling incremental Fock builds are demonstrated for the first time. Microhartree accuracy and linear scaling are achieved for restricted Hartree-Fock calculations on sequences of water clusters and polyglycine α-helices with the 3-21G and 6-31G basis sets. Eightfold speedups are found relative to our previous method. For systems with a small ionization potential, such as graphitic sheets, the method naturally reverts to the expected quadratic behavior. Also, benchmark 3-21G calculations attaining microhartree accuracy are reported for the P53 tetramerization monomer involving 698 atoms and 3836 basis functions.

Discovery of Novel MDR-Mycobacterium tuberculosis Inhibitor by New FRIGATE Computational Screen

PubMed Central

Vértessy, Beáta; Pütter, Vera; Grolmusz, Vince; Schade, Markus

2011-01-01

With 1.6 million casualties annually and 2 billion people being infected, tuberculosis is still one of the most pressing healthcare challenges. Here we report on the new computational docking algorithm FRIGATE which unites continuous local optimization techniques (conjugate gradient method) with an inherently discrete computational approach in forcefield computation, resulting in equal or better scoring accuracies than several benchmark docking programs. By utilizing FRIGATE for a virtual screen of the ZINC library against the Mycobacterium tuberculosis (Mtb) enzyme antigen 85C, we identified novel small molecule inhibitors of multiple drug-resistant Mtb, which bind in vitro to the catalytic site of antigen 85C. PMID:22164290

Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Motta, Mario; Zhang, Shiwei

2018-05-01

We propose an algorithm for accurate, systematic, and scalable computation of interatomic forces within the auxiliary-field quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellmann-Feynman theorem and incorporates Pulay corrections in the presence of atomic orbital basis sets. We benchmark the method for small molecules by comparing the computed forces with the derivatives of the AFQMC potential energy surface and by direct comparison with other quantum chemistry methods. We then perform geometry optimizations using the steepest descent algorithm in larger molecules. With realistic basis sets, we obtain equilibrium geometries in agreement, within statistical error bars, with experimental values. The increase in computational cost for computing forces in this approach is only a small prefactor over that of calculating the total energy. This paves the way for a general and efficient approach for geometry optimization and molecular dynamics within AFQMC.

Accelerating progress in Artificial General Intelligence: Choosing a benchmark for natural world interaction

NASA Astrophysics Data System (ADS)

Rohrer, Brandon

2010-12-01

Measuring progress in the field of Artificial General Intelligence (AGI) can be difficult without commonly accepted methods of evaluation. An AGI benchmark would allow evaluation and comparison of the many computational intelligence algorithms that have been developed. In this paper I propose that a benchmark for natural world interaction would possess seven key characteristics: fitness, breadth, specificity, low cost, simplicity, range, and task focus. I also outline two benchmark examples that meet most of these criteria. In the first, the direction task, a human coach directs a machine to perform a novel task in an unfamiliar environment. The direction task is extremely broad, but may be idealistic. In the second, the AGI battery, AGI candidates are evaluated based on their performance on a collection of more specific tasks. The AGI battery is designed to be appropriate to the capabilities of currently existing systems. Both the direction task and the AGI battery would require further definition before implementing. The paper concludes with a description of a task that might be included in the AGI battery: the search and retrieve task.

A review of the current state-of-the-art methodology for handling bias and uncertainty in performing criticality safety evaluations. Final report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Disney, R.K.

1994-10-01

The methodology for handling bias and uncertainty when calculational methods are used in criticality safety evaluations (CSE`s) is a rapidly evolving technology. The changes in the methodology are driven by a number of factors. One factor responsible for changes in the methodology for handling bias and uncertainty in CSE`s within the overview of the US Department of Energy (DOE) is a shift in the overview function from a ``site`` perception to a more uniform or ``national`` perception. Other causes for change or improvement in the methodology for handling calculational bias and uncertainty are; (1) an increased demand for benchmark criticalsmore » data to expand the area (range) of applicability of existing data, (2) a demand for new data to supplement existing benchmark criticals data, (3) the increased reliance on (or need for) computational benchmarks which supplement (or replace) experimental measurements in critical assemblies, and (4) an increased demand for benchmark data applicable to the expanded range of conditions and configurations encountered in DOE site restoration and remediation.« less

An Integrated Development Environment for Adiabatic Quantum Programming

DOE Office of Scientific and Technical Information (OSTI.GOV)

Humble, Travis S; McCaskey, Alex; Bennink, Ryan S

2014-01-01

Adiabatic quantum computing is a promising route to the computational power afforded by quantum information processing. The recent availability of adiabatic hardware raises the question of how well quantum programs perform. Benchmarking behavior is challenging since the multiple steps to synthesize an adiabatic quantum program are highly tunable. We present an adiabatic quantum programming environment called JADE that provides control over all the steps taken during program development. JADE captures the workflow needed to rigorously benchmark performance while also allowing a variety of problem types, programming techniques, and processor configurations. We have also integrated JADE with a quantum simulation enginemore » that enables program profiling using numerical calculation. The computational engine supports plug-ins for simulation methodologies tailored to various metrics and computing resources. We present the design, integration, and deployment of JADE and discuss its use for benchmarking adiabatic quantum programs.« less

MARC calculations for the second WIPP structural benchmark problem

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morgan, H.S.

1981-05-01

This report describes calculations made with the MARC structural finite element code for the second WIPP structural benchmark problem. Specific aspects of problem implementation such as element choice, slip line modeling, creep law implementation, and thermal-mechanical coupling are discussed in detail. Also included are the computational results specified in the benchmark problem formulation.

Antibody-protein interactions: benchmark datasets and prediction tools evaluation

PubMed Central

Ponomarenko, Julia V; Bourne, Philip E

2007-01-01

Background The ability to predict antibody binding sites (aka antigenic determinants or B-cell epitopes) for a given protein is a precursor to new vaccine design and diagnostics. Among the various methods of B-cell epitope identification X-ray crystallography is one of the most reliable methods. Using these experimental data computational methods exist for B-cell epitope prediction. As the number of structures of antibody-protein complexes grows, further interest in prediction methods using 3D structure is anticipated. This work aims to establish a benchmark for 3D structure-based epitope prediction methods. Results Two B-cell epitope benchmark datasets inferred from the 3D structures of antibody-protein complexes were defined. The first is a dataset of 62 representative 3D structures of protein antigens with inferred structural epitopes. The second is a dataset of 82 structures of antibody-protein complexes containing different structural epitopes. Using these datasets, eight web-servers developed for antibody and protein binding sites prediction have been evaluated. In no method did performance exceed a 40% precision and 46% recall. The values of the area under the receiver operating characteristic curve for the evaluated methods were about 0.6 for ConSurf, DiscoTope, and PPI-PRED methods and above 0.65 but not exceeding 0.70 for protein-protein docking methods when the best of the top ten models for the bound docking were considered; the remaining methods performed close to random. The benchmark datasets are included as a supplement to this paper. Conclusion It may be possible to improve epitope prediction methods through training on datasets which include only immune epitopes and through utilizing more features characterizing epitopes, for example, the evolutionary conservation score. Notwithstanding, overall poor performance may reflect the generality of antigenicity and hence the inability to decipher B-cell epitopes as an intrinsic feature of the protein. It is an open question as to whether ultimately discriminatory features can be found. PMID:17910770

Visual Attention Modeling for Stereoscopic Video: A Benchmark and Computational Model.

PubMed

Fang, Yuming; Zhang, Chi; Li, Jing; Lei, Jianjun; Perreira Da Silva, Matthieu; Le Callet, Patrick

2017-10-01

In this paper, we investigate the visual attention modeling for stereoscopic video from the following two aspects. First, we build one large-scale eye tracking database as the benchmark of visual attention modeling for stereoscopic video. The database includes 47 video sequences and their corresponding eye fixation data. Second, we propose a novel computational model of visual attention for stereoscopic video based on Gestalt theory. In the proposed model, we extract the low-level features, including luminance, color, texture, and depth, from discrete cosine transform coefficients, which are used to calculate feature contrast for the spatial saliency computation. The temporal saliency is calculated by the motion contrast from the planar and depth motion features in the stereoscopic video sequences. The final saliency is estimated by fusing the spatial and temporal saliency with uncertainty weighting, which is estimated by the laws of proximity, continuity, and common fate in Gestalt theory. Experimental results show that the proposed method outperforms the state-of-the-art stereoscopic video saliency detection models on our built large-scale eye tracking database and one other database (DML-ITRACK-3D).

On the isotropic Raman spectrum of Ar2 and how to benchmark ab initio calculations of small atomic clusters: Paradox lost.

PubMed

Chrysos, Michael; Dixneuf, Sophie; Rachet, Florent

2015-07-14

This is the long-overdue answer to the discrepancies observed between theory and experiment in Ar2 regarding both the isotropic Raman spectrum and the second refractivity virial coefficient, BR [Gaye et al., Phys. Rev. A 55, 3484 (1997)]. At the origin of this progress is the advent (posterior to 1997) of advanced computational methods for weakly interconnected neutral species at close separations. Here, we report agreement between the previously taken Raman measurements and quantum lineshapes now computed with the employ of large-scale CCSD or smartly constructed MP2 induced-polarizability data. By using these measurements as a benchmark tool, we assess the degree of performance of various other ab initio computed data for the mean polarizability α, and we show that an excellent agreement with the most recently measured value of BR is reached. We propose an even more refined model for α, which is solution of the inverse-scattering problem and whose lineshape matches exactly the measured spectrum over the entire frequency-shift range probed.

Recommendations for evaluation of computational methods

NASA Astrophysics Data System (ADS)

Jain, Ajay N.; Nicholls, Anthony

2008-03-01

The field of computational chemistry, particularly as applied to drug design, has become increasingly important in terms of the practical application of predictive modeling to pharmaceutical research and development. Tools for exploiting protein structures or sets of ligands known to bind particular targets can be used for binding-mode prediction, virtual screening, and prediction of activity. A serious weakness within the field is a lack of standards with respect to quantitative evaluation of methods, data set preparation, and data set sharing. Our goal should be to report new methods or comparative evaluations of methods in a manner that supports decision making for practical applications. Here we propose a modest beginning, with recommendations for requirements on statistical reporting, requirements for data sharing, and best practices for benchmark preparation and usage.

Computers for real time flight simulation: A market survey

NASA Technical Reports Server (NTRS)

Bekey, G. A.; Karplus, W. J.

1977-01-01

An extensive computer market survey was made to determine those available systems suitable for current and future flight simulation studies at Ames Research Center. The primary requirement is for the computation of relatively high frequency content (5 Hz) math models representing powered lift flight vehicles. The Rotor Systems Research Aircraft (RSRA) was used as a benchmark vehicle for computation comparison studies. The general nature of helicopter simulations and a description of the benchmark model are presented, and some of the sources of simulation difficulties are examined. A description of various applicable computer architectures is presented, along with detailed discussions of leading candidate systems and comparisons between them.

Aeroelasticity Benchmark Assessment: Subsonic Fixed Wing Program

NASA Technical Reports Server (NTRS)

Florance, Jennifer P.; Chwalowski, Pawel; Wieseman, Carol D.

2010-01-01

The fundamental technical challenge in computational aeroelasticity is the accurate prediction of unsteady aerodynamic phenomena and the effect on the aeroelastic response of a vehicle. Currently, a benchmarking standard for use in validating the accuracy of computational aeroelasticity codes does not exist. Many aeroelastic data sets have been obtained in wind-tunnel and flight testing throughout the world; however, none have been globally presented or accepted as an ideal data set. There are numerous reasons for this. One reason is that often, such aeroelastic data sets focus on the aeroelastic phenomena alone (flutter, for example) and do not contain associated information such as unsteady pressures and time-correlated structural dynamic deflections. Other available data sets focus solely on the unsteady pressures and do not address the aeroelastic phenomena. Other discrepancies can include omission of relevant data, such as flutter frequency and / or the acquisition of only qualitative deflection data. In addition to these content deficiencies, all of the available data sets present both experimental and computational technical challenges. Experimental issues include facility influences, nonlinearities beyond those being modeled, and data processing. From the computational perspective, technical challenges include modeling geometric complexities, coupling between the flow and the structure, grid issues, and boundary conditions. The Aeroelasticity Benchmark Assessment task seeks to examine the existing potential experimental data sets and ultimately choose the one that is viewed as the most suitable for computational benchmarking. An initial computational evaluation of that configuration will then be performed using the Langley-developed computational fluid dynamics (CFD) software FUN3D1 as part of its code validation process. In addition to the benchmarking activity, this task also includes an examination of future research directions. Researchers within the Aeroelasticity Branch will examine other experimental efforts within the Subsonic Fixed Wing (SFW) program (such as testing of the NASA Common Research Model (CRM)) and other NASA programs and assess aeroelasticity issues and research topics.

Preliminary Results for the OECD/NEA Time Dependent Benchmark using Rattlesnake, Rattlesnake-IQS and TDKENO

DOE Office of Scientific and Technical Information (OSTI.GOV)

DeHart, Mark D.; Mausolff, Zander; Weems, Zach

2016-08-01

One goal of the MAMMOTH M&S project is to validate the analysis capabilities within MAMMOTH. Historical data has shown limited value for validation of full three-dimensional (3D) multi-physics methods. Initial analysis considered the TREAT startup minimum critical core and one of the startup transient tests. At present, validation is focusing on measurements taken during the M8CAL test calibration series. These exercises will valuable in preliminary assessment of the ability of MAMMOTH to perform coupled multi-physics calculations; calculations performed to date are being used to validate the neutron transport solver Rattlesnake\\cite{Rattlesnake} and the fuels performance code BISON. Other validation projects outsidemore » of TREAT are available for single-physics benchmarking. Because the transient solution capability of Rattlesnake is one of the key attributes that makes it unique for TREAT transient simulations, validation of the transient solution of Rattlesnake using other time dependent kinetics benchmarks has considerable value. The Nuclear Energy Agency (NEA) of the Organization for Economic Cooperation and Development (OECD) has recently developed a computational benchmark for transient simulations. This benchmark considered both two-dimensional (2D) and 3D configurations for a total number of 26 different transients. All are negative reactivity insertions, typically returning to the critical state after some time.« less

HEp-2 cell image classification method based on very deep convolutional networks with small datasets

NASA Astrophysics Data System (ADS)

Lu, Mengchi; Gao, Long; Guo, Xifeng; Liu, Qiang; Yin, Jianping

2017-07-01

Human Epithelial-2 (HEp-2) cell images staining patterns classification have been widely used to identify autoimmune diseases by the anti-Nuclear antibodies (ANA) test in the Indirect Immunofluorescence (IIF) protocol. Because manual test is time consuming, subjective and labor intensive, image-based Computer Aided Diagnosis (CAD) systems for HEp-2 cell classification are developing. However, methods proposed recently are mostly manual features extraction with low accuracy. Besides, the scale of available benchmark datasets is small, which does not exactly suitable for using deep learning methods. This issue will influence the accuracy of cell classification directly even after data augmentation. To address these issues, this paper presents a high accuracy automatic HEp-2 cell classification method with small datasets, by utilizing very deep convolutional networks (VGGNet). Specifically, the proposed method consists of three main phases, namely image preprocessing, feature extraction and classification. Moreover, an improved VGGNet is presented to address the challenges of small-scale datasets. Experimental results over two benchmark datasets demonstrate that the proposed method achieves superior performance in terms of accuracy compared with existing methods.

An Intelligent Model for Pairs Trading Using Genetic Algorithms.

PubMed

Huang, Chien-Feng; Hsu, Chi-Jen; Chen, Chi-Chung; Chang, Bao Rong; Li, Chen-An

2015-01-01

Pairs trading is an important and challenging research area in computational finance, in which pairs of stocks are bought and sold in pair combinations for arbitrage opportunities. Traditional methods that solve this set of problems mostly rely on statistical methods such as regression. In contrast to the statistical approaches, recent advances in computational intelligence (CI) are leading to promising opportunities for solving problems in the financial applications more effectively. In this paper, we present a novel methodology for pairs trading using genetic algorithms (GA). Our results showed that the GA-based models are able to significantly outperform the benchmark and our proposed method is capable of generating robust models to tackle the dynamic characteristics in the financial application studied. Based upon the promising results obtained, we expect this GA-based method to advance the research in computational intelligence for finance and provide an effective solution to pairs trading for investment in practice.

An Intelligent Model for Pairs Trading Using Genetic Algorithms

PubMed Central

Hsu, Chi-Jen; Chen, Chi-Chung; Li, Chen-An

2015-01-01

Pairs trading is an important and challenging research area in computational finance, in which pairs of stocks are bought and sold in pair combinations for arbitrage opportunities. Traditional methods that solve this set of problems mostly rely on statistical methods such as regression. In contrast to the statistical approaches, recent advances in computational intelligence (CI) are leading to promising opportunities for solving problems in the financial applications more effectively. In this paper, we present a novel methodology for pairs trading using genetic algorithms (GA). Our results showed that the GA-based models are able to significantly outperform the benchmark and our proposed method is capable of generating robust models to tackle the dynamic characteristics in the financial application studied. Based upon the promising results obtained, we expect this GA-based method to advance the research in computational intelligence for finance and provide an effective solution to pairs trading for investment in practice. PMID:26339236

Event-driven visual attention for the humanoid robot iCub

PubMed Central

Rea, Francesco; Metta, Giorgio; Bartolozzi, Chiara

2013-01-01

Fast reaction to sudden and potentially interesting stimuli is a crucial feature for safe and reliable interaction with the environment. Here we present a biologically inspired attention system developed for the humanoid robot iCub. It is based on input from unconventional event-driven vision sensors and an efficient computational method. The resulting system shows low-latency and fast determination of the location of the focus of attention. The performance is benchmarked against an instance of the state of the art in robotics artificial attention system used in robotics. Results show that the proposed system is two orders of magnitude faster that the benchmark in selecting a new stimulus to attend. PMID:24379753

HMM-ModE: implementation, benchmarking and validation with HMMER3

PubMed Central

2014-01-01

Background HMM-ModE is a computational method that generates family specific profile HMMs using negative training sequences. The method optimizes the discrimination threshold using 10 fold cross validation and modifies the emission probabilities of profiles to reduce common fold based signals shared with other sub-families. The protocol depends on the program HMMER for HMM profile building and sequence database searching. The recent release of HMMER3 has improved database search speed by several orders of magnitude, allowing for the large scale deployment of the method in sequence annotation projects. We have rewritten our existing scripts both at the level of parsing the HMM profiles and modifying emission probabilities to upgrade HMM-ModE using HMMER3 that takes advantage of its probabilistic inference with high computational speed. The method is benchmarked and tested on GPCR dataset as an accurate and fast method for functional annotation. Results The implementation of this method, which now works with HMMER3, is benchmarked with the earlier version of HMMER, to show that the effect of local-local alignments is marked only in the case of profiles containing a large number of discontinuous match states. The method is tested on a gold standard set of families and we have reported a significant reduction in the number of false positive hits over the default HMM profiles. When implemented on GPCR sequences, the results showed an improvement in the accuracy of classification compared with other methods used to classify the familyat different levels of their classification hierarchy. Conclusions The present findings show that the new version of HMM-ModE is a highly specific method used to differentiate between fold (superfamily) and function (family) specific signals, which helps in the functional annotation of protein sequences. The use of modified profile HMMs of GPCR sequences provides a simple yet highly specific method for classification of the family, being able to predict the sub-family specific sequences with high accuracy even though sequences share common physicochemical characteristics between sub-families. PMID:25073805

Benchmarking infrastructure for mutation text mining

PubMed Central

2014-01-01

Background Experimental research on the automatic extraction of information about mutations from texts is greatly hindered by the lack of consensus evaluation infrastructure for the testing and benchmarking of mutation text mining systems. Results We propose a community-oriented annotation and benchmarking infrastructure to support development, testing, benchmarking, and comparison of mutation text mining systems. The design is based on semantic standards, where RDF is used to represent annotations, an OWL ontology provides an extensible schema for the data and SPARQL is used to compute various performance metrics, so that in many cases no programming is needed to analyze results from a text mining system. While large benchmark corpora for biological entity and relation extraction are focused mostly on genes, proteins, diseases, and species, our benchmarking infrastructure fills the gap for mutation information. The core infrastructure comprises (1) an ontology for modelling annotations, (2) SPARQL queries for computing performance metrics, and (3) a sizeable collection of manually curated documents, that can support mutation grounding and mutation impact extraction experiments. Conclusion We have developed the principal infrastructure for the benchmarking of mutation text mining tasks. The use of RDF and OWL as the representation for corpora ensures extensibility. The infrastructure is suitable for out-of-the-box use in several important scenarios and is ready, in its current state, for initial community adoption. PMID:24568600

Benchmarking infrastructure for mutation text mining.

PubMed

Klein, Artjom; Riazanov, Alexandre; Hindle, Matthew M; Baker, Christopher Jo

2014-02-25

Experimental research on the automatic extraction of information about mutations from texts is greatly hindered by the lack of consensus evaluation infrastructure for the testing and benchmarking of mutation text mining systems. We propose a community-oriented annotation and benchmarking infrastructure to support development, testing, benchmarking, and comparison of mutation text mining systems. The design is based on semantic standards, where RDF is used to represent annotations, an OWL ontology provides an extensible schema for the data and SPARQL is used to compute various performance metrics, so that in many cases no programming is needed to analyze results from a text mining system. While large benchmark corpora for biological entity and relation extraction are focused mostly on genes, proteins, diseases, and species, our benchmarking infrastructure fills the gap for mutation information. The core infrastructure comprises (1) an ontology for modelling annotations, (2) SPARQL queries for computing performance metrics, and (3) a sizeable collection of manually curated documents, that can support mutation grounding and mutation impact extraction experiments. We have developed the principal infrastructure for the benchmarking of mutation text mining tasks. The use of RDF and OWL as the representation for corpora ensures extensibility. The infrastructure is suitable for out-of-the-box use in several important scenarios and is ready, in its current state, for initial community adoption.

PconsD: ultra rapid, accurate model quality assessment for protein structure prediction.

PubMed

Skwark, Marcin J; Elofsson, Arne

2013-07-15

Clustering methods are often needed for accurately assessing the quality of modeled protein structures. Recent blind evaluation of quality assessment methods in CASP10 showed that there is little difference between many different methods as far as ranking models and selecting best model are concerned. When comparing many models, the computational cost of the model comparison can become significant. Here, we present PconsD, a fast, stream-computing method for distance-driven model quality assessment that runs on consumer hardware. PconsD is at least one order of magnitude faster than other methods of comparable accuracy. The source code for PconsD is freely available at http://d.pcons.net/. Supplementary benchmarking data are also available there. arne@bioinfo.se Supplementary data are available at Bioinformatics online.

Empirical optimization of DFT  +  U and HSE for the band structure of ZnO.

PubMed

Bashyal, Keshab; Pyles, Christopher K; Afroosheh, Sajjad; Lamichhane, Aneer; Zayak, Alexey T

2018-02-14

ZnO is a well-known wide band gap semiconductor with promising potential for applications in optoelectronics, transparent electronics, and spintronics. Computational simulations based on the density functional theory (DFT) play an important role in the research of ZnO, but the standard functionals, like Perdew-Burke-Erzenhof, result in largely underestimated values of the band gap and the binding energies of the Zn 3d electrons. Methods like DFT  +  U and hybrid functionals are meant to remedy the weaknesses of plain DFT. However, both methods are not parameter-free. Direct comparison with experimental data is the best way to optimize the computational parameters. X-ray photoemission spectroscopy (XPS) is commonly considered as a benchmark for the computed electronic densities of states. In this work, both DFT  +  U and HSE methods were parametrized to fit almost exactly the binding energies of electrons in ZnO obtained by XPS. The optimized parameterizations of DFT  +  U and HSE lead to significantly worse results in reproducing the ion-clamped static dielectric tensor, compared to standard high-level calculations, including GW, which in turn yield a perfect match for the dielectric tensor. The failure of our XPS-based optimization reveals the fact that XPS does not report the ground state electronic structure for ZnO and should not be used for benchmarking ground state electronic structure calculations.

Empirical optimization of DFT  +  U and HSE for the band structure of ZnO

NASA Astrophysics Data System (ADS)

Bashyal, Keshab; Pyles, Christopher K.; Afroosheh, Sajjad; Lamichhane, Aneer; Zayak, Alexey T.

2018-02-01

ZnO is a well-known wide band gap semiconductor with promising potential for applications in optoelectronics, transparent electronics, and spintronics. Computational simulations based on the density functional theory (DFT) play an important role in the research of ZnO, but the standard functionals, like Perdew-Burke-Erzenhof, result in largely underestimated values of the band gap and the binding energies of the Zn3d electrons. Methods like DFT  +  U and hybrid functionals are meant to remedy the weaknesses of plain DFT. However, both methods are not parameter-free. Direct comparison with experimental data is the best way to optimize the computational parameters. X-ray photoemission spectroscopy (XPS) is commonly considered as a benchmark for the computed electronic densities of states. In this work, both DFT  +  U and HSE methods were parametrized to fit almost exactly the binding energies of electrons in ZnO obtained by XPS. The optimized parameterizations of DFT  +  U and HSE lead to significantly worse results in reproducing the ion-clamped static dielectric tensor, compared to standard high-level calculations, including GW, which in turn yield a perfect match for the dielectric tensor. The failure of our XPS-based optimization reveals the fact that XPS does not report the ground state electronic structure for ZnO and should not be used for benchmarking ground state electronic structure calculations.

BACT Simulation User Guide (Version 7.0)

NASA Technical Reports Server (NTRS)

Waszak, Martin R.

1997-01-01

This report documents the structure and operation of a simulation model of the Benchmark Active Control Technology (BACT) Wind-Tunnel Model. The BACT system was designed, built, and tested at NASA Langley Research Center as part of the Benchmark Models Program and was developed to perform wind-tunnel experiments to obtain benchmark quality data to validate computational fluid dynamics and computational aeroelasticity codes, to verify the accuracy of current aeroservoelasticity design and analysis tools, and to provide an active controls testbed for evaluating new and innovative control algorithms for flutter suppression and gust load alleviation. The BACT system has been especially valuable as a control system testbed.

BENCHMARK DOSE TECHNICAL GUIDANCE DOCUMENT ...

EPA Pesticide Factsheets

The purpose of this document is to provide guidance for the Agency on the application of the benchmark dose approach in determining the point of departure (POD) for health effects data, whether a linear or nonlinear low dose extrapolation is used. The guidance includes discussion on computation of benchmark doses and benchmark concentrations (BMDs and BMCs) and their lower confidence limits, data requirements, dose-response analysis, and reporting requirements. This guidance is based on today's knowledge and understanding, and on experience gained in using this approach.

Ising Processing Units: Potential and Challenges for Discrete Optimization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Coffrin, Carleton James; Nagarajan, Harsha; Bent, Russell Whitford

The recent emergence of novel computational devices, such as adiabatic quantum computers, CMOS annealers, and optical parametric oscillators, presents new opportunities for hybrid-optimization algorithms that leverage these kinds of specialized hardware. In this work, we propose the idea of an Ising processing unit as a computational abstraction for these emerging tools. Challenges involved in using and bench- marking these devices are presented, and open-source software tools are proposed to address some of these challenges. The proposed benchmarking tools and methodology are demonstrated by conducting a baseline study of established solution methods to a D-Wave 2X adiabatic quantum computer, one examplemore » of a commercially available Ising processing unit.« less

Development of a particle method of characteristics (PMOC) for one-dimensional shock waves

NASA Astrophysics Data System (ADS)

Hwang, Y.-H.

2018-03-01

In the present study, a particle method of characteristics is put forward to simulate the evolution of one-dimensional shock waves in barotropic gaseous, closed-conduit, open-channel, and two-phase flows. All these flow phenomena can be described with the same set of governing equations. The proposed scheme is established based on the characteristic equations and formulated by assigning the computational particles to move along the characteristic curves. Both the right- and left-running characteristics are traced and represented by their associated computational particles. It inherits the computational merits from the conventional method of characteristics (MOC) and moving particle method, but without their individual deficiencies. In addition, special particles with dual states deduced to the enforcement of the Rankine-Hugoniot relation are deliberately imposed to emulate the shock structure. Numerical tests are carried out by solving some benchmark problems, and the computational results are compared with available analytical solutions. From the derivation procedure and obtained computational results, it is concluded that the proposed PMOC will be a useful tool to replicate one-dimensional shock waves.

A study of workstation computational performance for real-time flight simulation

NASA Technical Reports Server (NTRS)

Maddalon, Jeffrey M.; Cleveland, Jeff I., II

1995-01-01

With recent advances in microprocessor technology, some have suggested that modern workstations provide enough computational power to properly operate a real-time simulation. This paper presents the results of a computational benchmark, based on actual real-time flight simulation code used at Langley Research Center, which was executed on various workstation-class machines. The benchmark was executed on different machines from several companies including: CONVEX Computer Corporation, Cray Research, Digital Equipment Corporation, Hewlett-Packard, Intel, International Business Machines, Silicon Graphics, and Sun Microsystems. The machines are compared by their execution speed, computational accuracy, and porting effort. The results of this study show that the raw computational power needed for real-time simulation is now offered by workstations.

Benchmark of multi-phase method for the computation of fast ion distributions in a tokamak plasma in the presence of low-amplitude resonant MHD activity

NASA Astrophysics Data System (ADS)

Bierwage, A.; Todo, Y.

2017-11-01

The transport of fast ions in a beam-driven JT-60U tokamak plasma subject to resonant magnetohydrodynamic (MHD) mode activity is simulated using the so-called multi-phase method, where 4 ms intervals of classical Monte-Carlo simulations (without MHD) are interlaced with 1 ms intervals of hybrid simulations (with MHD). The multi-phase simulation results are compared to results obtained with continuous hybrid simulations, which were recently validated against experimental data (Bierwage et al., 2017). It is shown that the multi-phase method, in spite of causing significant overshoots in the MHD fluctuation amplitudes, accurately reproduces the frequencies and positions of the dominant resonant modes, as well as the spatial profile and velocity distribution of the fast ions, while consuming only a fraction of the computation time required by the continuous hybrid simulation. The present paper is limited to low-amplitude fluctuations consisting of a few long-wavelength modes that interact only weakly with each other. The success of this benchmark study paves the way for applying the multi-phase method to the simulation of Abrupt Large-amplitude Events (ALE), which were seen in the same JT-60U experiments but at larger time intervals. Possible implications for the construction of reduced models for fast ion transport are discussed.

BIGHORN Computational Fluid Dynamics Theory, Methodology, and Code Verification & Validation Benchmark Problems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xia, Yidong; Andrs, David; Martineau, Richard Charles

This document presents the theoretical background for a hybrid finite-element / finite-volume fluid flow solver, namely BIGHORN, based on the Multiphysics Object Oriented Simulation Environment (MOOSE) computational framework developed at the Idaho National Laboratory (INL). An overview of the numerical methods used in BIGHORN are discussed and followed by a presentation of the formulation details. The document begins with the governing equations for the compressible fluid flow, with an outline of the requisite constitutive relations. A second-order finite volume method used for solving the compressible fluid flow problems is presented next. A Pressure-Corrected Implicit Continuous-fluid Eulerian (PCICE) formulation for timemore » integration is also presented. The multi-fluid formulation is being developed. Although multi-fluid is not fully-developed, BIGHORN has been designed to handle multi-fluid problems. Due to the flexibility in the underlying MOOSE framework, BIGHORN is quite extensible, and can accommodate both multi-species and multi-phase formulations. This document also presents a suite of verification & validation benchmark test problems for BIGHORN. The intent for this suite of problems is to provide baseline comparison data that demonstrates the performance of the BIGHORN solution methods on problems that vary in complexity from laminar to turbulent flows. Wherever possible, some form of solution verification has been attempted to identify sensitivities in the solution methods, and suggest best practices when using BIGHORN.« less

The transition to the metallic state in low density hydrogen

DOE PAGES

McMinis, Jeremy; Morales, Miguel A.; Ceperley, David M.; ...

2015-11-18

Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for theoretical methods. As a result, the order and density of the phase transition are still subject to debate. In this work we use diffusion quantum Monte Carlo to benchmark the transition between the paramagnetic and anti-ferromagnetic phases of ground state body centered cubic atomic hydrogen. We locate the density of the transition by computing the equation of state for these two phases and identify the phase transitionmore » order by computing the band gap near the phase transition. These benchmark results show that the phase transition is continuous and occurs at a Wigner-Seitz radius of r s = 2.27(3)a 0. As a result, we compare our results to previously reported density functional theory, Hedin s GW approximation, and dynamical mean field theory results.« less

A New Soft Computing Method for K-Harmonic Means Clustering.

PubMed

Yeh, Wei-Chang; Jiang, Yunzhi; Chen, Yee-Fen; Chen, Zhe

2016-01-01

The K-harmonic means clustering algorithm (KHM) is a new clustering method used to group data such that the sum of the harmonic averages of the distances between each entity and all cluster centroids is minimized. Because it is less sensitive to initialization than K-means (KM), many researchers have recently been attracted to studying KHM. In this study, the proposed iSSO-KHM is based on an improved simplified swarm optimization (iSSO) and integrates a variable neighborhood search (VNS) for KHM clustering. As evidence of the utility of the proposed iSSO-KHM, we present extensive computational results on eight benchmark problems. From the computational results, the comparison appears to support the superiority of the proposed iSSO-KHM over previously developed algorithms for all experiments in the literature.

ModuleMiner - improved computational detection of cis-regulatory modules: are there different modes of gene regulation in embryonic development and adult tissues?

PubMed Central

Van Loo, Peter; Aerts, Stein; Thienpont, Bernard; De Moor, Bart; Moreau, Yves; Marynen, Peter

2008-01-01

We present ModuleMiner, a novel algorithm for computationally detecting cis-regulatory modules (CRMs) in a set of co-expressed genes. ModuleMiner outperforms other methods for CRM detection on benchmark data, and successfully detects CRMs in tissue-specific microarray clusters and in embryonic development gene sets. Interestingly, CRM predictions for differentiated tissues exhibit strong enrichment close to the transcription start site, whereas CRM predictions for embryonic development gene sets are depleted in this region. PMID:18394174

Connected word recognition using a cascaded neuro-computational model

NASA Astrophysics Data System (ADS)

Hoya, Tetsuya; van Leeuwen, Cees

2016-10-01

We propose a novel framework for processing a continuous speech stream that contains a varying number of words, as well as non-speech periods. Speech samples are segmented into word-tokens and non-speech periods. An augmented version of an earlier-proposed, cascaded neuro-computational model is used for recognising individual words within the stream. Simulation studies using both a multi-speaker-dependent and speaker-independent digit string database show that the proposed method yields a recognition performance comparable to that obtained by a benchmark approach using hidden Markov models with embedded training.

Analysing the performance of personal computers based on Intel microprocessors for sequence aligning bioinformatics applications.

PubMed

Nair, Pradeep S; John, Eugene B

2007-01-01

Aligning specific sequences against a very large number of other sequences is a central aspect of bioinformatics. With the widespread availability of personal computers in biology laboratories, sequence alignment is now often performed locally. This makes it necessary to analyse the performance of personal computers for sequence aligning bioinformatics benchmarks. In this paper, we analyse the performance of a personal computer for the popular BLAST and FASTA sequence alignment suites. Results indicate that these benchmarks have a large number of recurring operations and use memory operations extensively. It seems that the performance can be improved with a bigger L1-cache.

Benchmarking Ligand-Based Virtual High-Throughput Screening with the PubChem Database

PubMed Central

Butkiewicz, Mariusz; Lowe, Edward W.; Mueller, Ralf; Mendenhall, Jeffrey L.; Teixeira, Pedro L.; Weaver, C. David; Meiler, Jens

2013-01-01

With the rapidly increasing availability of High-Throughput Screening (HTS) data in the public domain, such as the PubChem database, methods for ligand-based computer-aided drug discovery (LB-CADD) have the potential to accelerate and reduce the cost of probe development and drug discovery efforts in academia. We assemble nine data sets from realistic HTS campaigns representing major families of drug target proteins for benchmarking LB-CADD methods. Each data set is public domain through PubChem and carefully collated through confirmation screens validating active compounds. These data sets provide the foundation for benchmarking a new cheminformatics framework BCL::ChemInfo, which is freely available for non-commercial use. Quantitative structure activity relationship (QSAR) models are built using Artificial Neural Networks (ANNs), Support Vector Machines (SVMs), Decision Trees (DTs), and Kohonen networks (KNs). Problem-specific descriptor optimization protocols are assessed including Sequential Feature Forward Selection (SFFS) and various information content measures. Measures of predictive power and confidence are evaluated through cross-validation, and a consensus prediction scheme is tested that combines orthogonal machine learning algorithms into a single predictor. Enrichments ranging from 15 to 101 for a TPR cutoff of 25% are observed. PMID:23299552

Data-driven train set crash dynamics simulation

NASA Astrophysics Data System (ADS)

Tang, Zhao; Zhu, Yunrui; Nie, Yinyu; Guo, Shihui; Liu, Fengjia; Chang, Jian; Zhang, Jianjun

2017-02-01

Traditional finite element (FE) methods are arguably expensive in computation/simulation of the train crash. High computational cost limits their direct applications in investigating dynamic behaviours of an entire train set for crashworthiness design and structural optimisation. On the contrary, multi-body modelling is widely used because of its low computational cost with the trade-off in accuracy. In this study, a data-driven train crash modelling method is proposed to improve the performance of a multi-body dynamics simulation of train set crash without increasing the computational burden. This is achieved by the parallel random forest algorithm, which is a machine learning approach that extracts useful patterns of force-displacement curves and predicts a force-displacement relation in a given collision condition from a collection of offline FE simulation data on various collision conditions, namely different crash velocities in our analysis. Using the FE simulation results as a benchmark, we compared our method with traditional multi-body modelling methods and the result shows that our data-driven method improves the accuracy over traditional multi-body models in train crash simulation and runs at the same level of efficiency.

Comparison of discrete ordinate and Monte Carlo simulations of polarized radiative transfer in two coupled slabs with different refractive indices.

PubMed

Cohen, D; Stamnes, S; Tanikawa, T; Sommersten, E R; Stamnes, J J; Lotsberg, J K; Stamnes, K

2013-04-22

A comparison is presented of two different methods for polarized radiative transfer in coupled media consisting of two adjacent slabs with different refractive indices, each slab being a stratified medium with no change in optical properties except in the direction of stratification. One of the methods is based on solving the integro-differential radiative transfer equation for the two coupled slabs using the discrete ordinate approximation. The other method is based on probabilistic and statistical concepts and simulates the propagation of polarized light using the Monte Carlo approach. The emphasis is on non-Rayleigh scattering for particles in the Mie regime. Comparisons with benchmark results available for a slab with constant refractive index show that both methods reproduce these benchmark results when the refractive index is set to be the same in the two slabs. Computed results for test cases with coupling (different refractive indices in the two slabs) show that the two methods produce essentially identical results for identical input in terms of absorption and scattering coefficients and scattering phase matrices.

Benchmarking: contexts and details matter.

PubMed

Zheng, Siyuan

2017-07-05

Benchmarking is an essential step in the development of computational tools. We take this opportunity to pitch in our opinions on tool benchmarking, in light of two correspondence articles published in Genome Biology.Please see related Li et al. and Newman et al. correspondence articles: www.dx.doi.org/10.1186/s13059-017-1256-5 and www.dx.doi.org/10.1186/s13059-017-1257-4.

Benchmarking of Neutron Production of Heavy-Ion Transport Codes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Remec, Igor; Ronningen, Reginald M.; Heilbronn, Lawrence

Accurate prediction of radiation fields generated by heavy ion interactions is important in medical applications, space missions, and in design and operation of rare isotope research facilities. In recent years, several well-established computer codes in widespread use for particle and radiation transport calculations have been equipped with the capability to simulate heavy ion transport and interactions. To assess and validate these capabilities, we performed simulations of a series of benchmark-quality heavy ion experiments with the computer codes FLUKA, MARS15, MCNPX, and PHITS. We focus on the comparisons of secondary neutron production. Results are encouraging; however, further improvements in models andmore » codes and additional benchmarking are required.« less

Benchmarking of Heavy Ion Transport Codes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Remec, Igor; Ronningen, Reginald M.; Heilbronn, Lawrence

Accurate prediction of radiation fields generated by heavy ion interactions is important in medical applications, space missions, and in designing and operation of rare isotope research facilities. In recent years, several well-established computer codes in widespread use for particle and radiation transport calculations have been equipped with the capability to simulate heavy ion transport and interactions. To assess and validate these capabilities, we performed simulations of a series of benchmark-quality heavy ion experiments with the computer codes FLUKA, MARS15, MCNPX, and PHITS. We focus on the comparisons of secondary neutron production. Results are encouraging; however, further improvements in models andmore » codes and additional benchmarking are required.« less

Sequoia Messaging Rate Benchmark

DOE Office of Scientific and Technical Information (OSTI.GOV)

Friedley, Andrew

2008-01-22

The purpose of this benchmark is to measure the maximal message rate of a single compute node. The first num_cores ranks are expected to reside on the 'core' compute node for which message rate is being tested. After that, the next num_nbors ranks are neighbors for the first core rank, the next set of num_nbors ranks are neighbors for the second core rank, and so on. For example, testing an 8-core node (num_cores = 8) with 4 neighbors (num_nbors = 4) requires 8 + 8 * 4 - 40 ranks. The first 8 of those 40 ranks are expected tomore » be on the 'core' node being benchmarked, while the rest of the ranks are on separate nodes.« less

GW100: Benchmarking G0W0 for Molecular Systems.

PubMed

van Setten, Michiel J; Caruso, Fabio; Sharifzadeh, Sahar; Ren, Xinguo; Scheffler, Matthias; Liu, Fang; Lischner, Johannes; Lin, Lin; Deslippe, Jack R; Louie, Steven G; Yang, Chao; Weigend, Florian; Neaton, Jeffrey B; Evers, Ferdinand; Rinke, Patrick

2015-12-08

We present the GW100 set. GW100 is a benchmark set of the ionization potentials and electron affinities of 100 molecules computed with the GW method using three independent GW codes and different GW methodologies. The quasi-particle energies of the highest-occupied molecular orbitals (HOMO) and lowest-unoccupied molecular orbitals (LUMO) are calculated for the GW100 set at the G0W0@PBE level using the software packages TURBOMOLE, FHI-aims, and BerkeleyGW. The use of these three codes allows for a quantitative comparison of the type of basis set (plane wave or local orbital) and handling of unoccupied states, the treatment of core and valence electrons (all electron or pseudopotentials), the treatment of the frequency dependence of the self-energy (full frequency or more approximate plasmon-pole models), and the algorithm for solving the quasi-particle equation. Primary results include reference values for future benchmarks, best practices for convergence within a particular approach, and average error bars for the most common approximations.

Application of a screening method in assessing occupational safety and health of computer workstations.

PubMed

Niskanen, Toivo; Lehtelä, Jouni; Länsikallio, Riina

2014-01-01

Employers and workers need concrete guidance to plan and implement changes in the ergonomics of computer workstations. The Näppärä method is a screening tool for identifying problems requiring further assessment and corrective actions. The aim of this study was to assess the work of occupational safety and health (OSH) government inspectors who used Näppärä as part of their OSH enforcement inspections (430 assessments) related to computer work. The modifications in workstation ergonomics involved mainly adjustments to the screen, mouse, keyboard, forearm supports, and chair. One output of the assessment is an index indicating the percentage of compliance items. This method can be considered as exposure assessment and ergonomics intervention used as a benchmark for the level of ergonomics. Future research can examine whether the effectiveness of participatory ergonomics interventions should be investigated with Näppärä.

Cooperative parallel adaptive neighbourhood search for the disjunctively constrained knapsack problem

NASA Astrophysics Data System (ADS)

Quan, Zhe; Wu, Lei

2017-09-01

This article investigates the use of parallel computing for solving the disjunctively constrained knapsack problem. The proposed parallel computing model can be viewed as a cooperative algorithm based on a multi-neighbourhood search. The cooperation system is composed of a team manager and a crowd of team members. The team members aim at applying their own search strategies to explore the solution space. The team manager collects the solutions from the members and shares the best one with them. The performance of the proposed method is evaluated on a group of benchmark data sets. The results obtained are compared to those reached by the best methods from the literature. The results show that the proposed method is able to provide the best solutions in most cases. In order to highlight the robustness of the proposed parallel computing model, a new set of large-scale instances is introduced. Encouraging results have been obtained.

A Biogeography-Based Optimization Algorithm Hybridized with Tabu Search for the Quadratic Assignment Problem

PubMed Central

Lim, Wee Loon; Wibowo, Antoni; Desa, Mohammad Ishak; Haron, Habibollah

2016-01-01

The quadratic assignment problem (QAP) is an NP-hard combinatorial optimization problem with a wide variety of applications. Biogeography-based optimization (BBO), a relatively new optimization technique based on the biogeography concept, uses the idea of migration strategy of species to derive algorithm for solving optimization problems. It has been shown that BBO provides performance on a par with other optimization methods. A classical BBO algorithm employs the mutation operator as its diversification strategy. However, this process will often ruin the quality of solutions in QAP. In this paper, we propose a hybrid technique to overcome the weakness of classical BBO algorithm to solve QAP, by replacing the mutation operator with a tabu search procedure. Our experiments using the benchmark instances from QAPLIB show that the proposed hybrid method is able to find good solutions for them within reasonable computational times. Out of 61 benchmark instances tested, the proposed method is able to obtain the best known solutions for 57 of them. PMID:26819585

A Biogeography-Based Optimization Algorithm Hybridized with Tabu Search for the Quadratic Assignment Problem.

PubMed

Lim, Wee Loon; Wibowo, Antoni; Desa, Mohammad Ishak; Haron, Habibollah

2016-01-01

The quadratic assignment problem (QAP) is an NP-hard combinatorial optimization problem with a wide variety of applications. Biogeography-based optimization (BBO), a relatively new optimization technique based on the biogeography concept, uses the idea of migration strategy of species to derive algorithm for solving optimization problems. It has been shown that BBO provides performance on a par with other optimization methods. A classical BBO algorithm employs the mutation operator as its diversification strategy. However, this process will often ruin the quality of solutions in QAP. In this paper, we propose a hybrid technique to overcome the weakness of classical BBO algorithm to solve QAP, by replacing the mutation operator with a tabu search procedure. Our experiments using the benchmark instances from QAPLIB show that the proposed hybrid method is able to find good solutions for them within reasonable computational times. Out of 61 benchmark instances tested, the proposed method is able to obtain the best known solutions for 57 of them.

Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schulz, Roland; Lindner, Benjamin; Petridis, Loukas

2009-01-01

A strategy is described for a fast all-atom molecular dynamics simulation of multimillion-atom biological systems on massively parallel supercomputers. The strategy is developed using benchmark systems of particular interest to bioenergy research, comprising models of cellulose and lignocellulosic biomass in an aqueous solution. The approach involves using the reaction field (RF) method for the computation of long-range electrostatic interactions, which permits efficient scaling on many thousands of cores. Although the range of applicability of the RF method for biomolecular systems remains to be demonstrated, for the benchmark systems the use of the RF produces molecular dipole moments, Kirkwood G factors,more » other structural properties, and mean-square fluctuations in excellent agreement with those obtained with the commonly used Particle Mesh Ewald method. With RF, three million- and five million atom biological systems scale well up to 30k cores, producing 30 ns/day. Atomistic simulations of very large systems for time scales approaching the microsecond would, therefore, appear now to be within reach.« less

Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer.

PubMed

Schulz, Roland; Lindner, Benjamin; Petridis, Loukas; Smith, Jeremy C

2009-10-13

A strategy is described for a fast all-atom molecular dynamics simulation of multimillion-atom biological systems on massively parallel supercomputers. The strategy is developed using benchmark systems of particular interest to bioenergy research, comprising models of cellulose and lignocellulosic biomass in an aqueous solution. The approach involves using the reaction field (RF) method for the computation of long-range electrostatic interactions, which permits efficient scaling on many thousands of cores. Although the range of applicability of the RF method for biomolecular systems remains to be demonstrated, for the benchmark systems the use of the RF produces molecular dipole moments, Kirkwood G factors, other structural properties, and mean-square fluctuations in excellent agreement with those obtained with the commonly used Particle Mesh Ewald method. With RF, three million- and five million-atom biological systems scale well up to ∼30k cores, producing ∼30 ns/day. Atomistic simulations of very large systems for time scales approaching the microsecond would, therefore, appear now to be within reach.

Acceleration of FDTD mode solver by high-performance computing techniques.

PubMed

Han, Lin; Xi, Yanping; Huang, Wei-Ping

2010-06-21

A two-dimensional (2D) compact finite-difference time-domain (FDTD) mode solver is developed based on wave equation formalism in combination with the matrix pencil method (MPM). The method is validated for calculation of both real guided and complex leaky modes of typical optical waveguides against the bench-mark finite-difference (FD) eigen mode solver. By taking advantage of the inherent parallel nature of the FDTD algorithm, the mode solver is implemented on graphics processing units (GPUs) using the compute unified device architecture (CUDA). It is demonstrated that the high-performance computing technique leads to significant acceleration of the FDTD mode solver with more than 30 times improvement in computational efficiency in comparison with the conventional FDTD mode solver running on CPU of a standard desktop computer. The computational efficiency of the accelerated FDTD method is in the same order of magnitude of the standard finite-difference eigen mode solver and yet require much less memory (e.g., less than 10%). Therefore, the new method may serve as an efficient, accurate and robust tool for mode calculation of optical waveguides even when the conventional eigen value mode solvers are no longer applicable due to memory limitation.

IMPLEMENTATION OF THE IMPROVED QUASI-STATIC METHOD IN RATTLESNAKE/MOOSE FOR TIME-DEPENDENT RADIATION TRANSPORT MODELLING

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zachary M. Prince; Jean C. Ragusa; Yaqi Wang

Because of the recent interest in reactor transient modeling and the restart of the Transient Reactor (TREAT) Facility, there has been a need for more efficient, robust methods in computation frameworks. This is the impetus of implementing the Improved Quasi-Static method (IQS) in the RATTLESNAKE/MOOSE framework. IQS has implemented with CFEM diffusion by factorizing flux into time-dependent amplitude and spacial- and weakly time-dependent shape. The shape evaluation is very similar to a flux diffusion solve and is computed at large (macro) time steps. While the amplitude evaluation is a PRKE solve where the parameters are dependent on the shape andmore » is computed at small (micro) time steps. IQS has been tested with a custom one-dimensional example and the TWIGL ramp benchmark. These examples prove it to be a viable and effective method for highly transient cases. More complex cases are intended to be applied to further test the method and its implementation.« less

Reference Solutions for Benchmark Turbulent Flows in Three Dimensions

NASA Technical Reports Server (NTRS)

Diskin, Boris; Thomas, James L.; Pandya, Mohagna J.; Rumsey, Christopher L.

2016-01-01

A grid convergence study is performed to establish benchmark solutions for turbulent flows in three dimensions (3D) in support of turbulence-model verification campaign at the Turbulence Modeling Resource (TMR) website. The three benchmark cases are subsonic flows around a 3D bump and a hemisphere-cylinder configuration and a supersonic internal flow through a square duct. Reference solutions are computed for Reynolds Averaged Navier Stokes equations with the Spalart-Allmaras turbulence model using a linear eddy-viscosity model for the external flows and a nonlinear eddy-viscosity model based on a quadratic constitutive relation for the internal flow. The study involves three widely-used practical computational fluid dynamics codes developed and supported at NASA Langley Research Center: FUN3D, USM3D, and CFL3D. Reference steady-state solutions computed with these three codes on families of consistently refined grids are presented. Grid-to-grid and code-to-code variations are described in detail.

Fast Semantic Segmentation of 3d Point Clouds with Strongly Varying Density

NASA Astrophysics Data System (ADS)

Hackel, Timo; Wegner, Jan D.; Schindler, Konrad

2016-06-01

We describe an effective and efficient method for point-wise semantic classification of 3D point clouds. The method can handle unstructured and inhomogeneous point clouds such as those derived from static terrestrial LiDAR or photogammetric reconstruction; and it is computationally efficient, making it possible to process point clouds with many millions of points in a matter of minutes. The key issue, both to cope with strong variations in point density and to bring down computation time, turns out to be careful handling of neighborhood relations. By choosing appropriate definitions of a point's (multi-scale) neighborhood, we obtain a feature set that is both expressive and fast to compute. We evaluate our classification method both on benchmark data from a mobile mapping platform and on a variety of large, terrestrial laser scans with greatly varying point density. The proposed feature set outperforms the state of the art with respect to per-point classification accuracy, while at the same time being much faster to compute.

Flow force and torque on submerged bodies in lattice-Boltzmann methods via momentum exchange.

PubMed

Giovacchini, Juan P; Ortiz, Omar E

2015-12-01

We review the momentum exchange method to compute the flow force and torque on a submerged body in lattice-Boltzmann methods by presenting an alternative derivation. Our derivation does not depend on a particular implementation of the boundary conditions at the body surface, and it relies on general principles. After the introduction of the momentum exchange method in lattice-Boltzmann methods, some formulations were introduced to compute the fluid force on static and moving bodies. These formulations were introduced in a rather intuitive, ad hoc way. In our derivation, we recover the proposals most frequently used, in some cases with minor corrections, gaining some insight into the two most used formulations. At the end, we present some numerical tests to compare different approaches on a well-known benchmark test that support the correctness of the formulas derived.

Benchmarked analyses of gamma skyshine using MORSE-CGA-PC and the DABL69 cross-section set

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reichert, P.T.; Golshani, M.

1991-01-01

Design for gamma-ray skyshine is a common consideration for a variety of nuclear and accelerator facilities. Many of these designs can benefit from a more accurate and complete treatment than can be provided by simple skyshine analysis tools. Those methods typically require a number of conservative, simplifying assumptions in modeling the radiation source and shielding geometry. This paper considers the benchmarking of one analytical option. The MORSE-CGA Monte Carlo radiation transport code system provides the capability for detailed treatment of virtually any source and shielding geometry. Unfortunately, the mainframe computer costs of MORSE-CGA analyses can prevent cost-effective application to smallmore » projects. For this reason, the MORSE-CGA system was converted to run on IBM personal computer (PC)-compatible computers using the Intel 80386 or 80486 microprocessors. The DLC-130/DABL69 cross-section set (46n,23g) was chosen as the most suitable, readily available, broad-group library. The most important reason is the relatively high (P{sub 5}) Legendre order of expansion for angular distribution. This is likely to be beneficial in the deep-penetration conditions modeled in some skyshine problems.« less

Benchmark solution of the dynamic response of a spherical shell at finite strain

DOE Office of Scientific and Technical Information (OSTI.GOV)

Versino, Daniele; Brock, Jerry S.

2016-09-28

Our paper describes the development of high fidelity solutions for the study of homogeneous (elastic and inelastic) spherical shells subject to dynamic loading and undergoing finite deformations. The goal of the activity is to provide high accuracy results that can be used as benchmark solutions for the verification of computational physics codes. Furthermore, the equilibrium equations for the geometrically non-linear problem are solved through mode expansion of the displacement field and the boundary conditions are enforced in a strong form. Time integration is performed through high-order implicit Runge–Kutta schemes. Finally, we evaluate accuracy and convergence of the proposed method bymore » means of numerical examples with finite deformations and material non-linearities and inelasticity.« less

MC21 analysis of the MIT PWR benchmark: Hot zero power results

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kelly Iii, D. J.; Aviles, B. N.; Herman, B. R.

2013-07-01

MC21 Monte Carlo results have been compared with hot zero power measurements from an operating pressurized water reactor (PWR), as specified in a new full core PWR performance benchmark from the MIT Computational Reactor Physics Group. Included in the comparisons are axially integrated full core detector measurements, axial detector profiles, control rod bank worths, and temperature coefficients. Power depressions from grid spacers are seen clearly in the MC21 results. Application of Coarse Mesh Finite Difference (CMFD) acceleration within MC21 has been accomplished, resulting in a significant reduction of inactive batches necessary to converge the fission source. CMFD acceleration has alsomore » been shown to work seamlessly with the Uniform Fission Site (UFS) variance reduction method. (authors)« less

Non-parametric correlative uncertainty quantification and sensitivity analysis: Application to a Langmuir bimolecular adsorption model

NASA Astrophysics Data System (ADS)

Feng, Jinchao; Lansford, Joshua; Mironenko, Alexander; Pourkargar, Davood Babaei; Vlachos, Dionisios G.; Katsoulakis, Markos A.

2018-03-01

We propose non-parametric methods for both local and global sensitivity analysis of chemical reaction models with correlated parameter dependencies. The developed mathematical and statistical tools are applied to a benchmark Langmuir competitive adsorption model on a close packed platinum surface, whose parameters, estimated from quantum-scale computations, are correlated and are limited in size (small data). The proposed mathematical methodology employs gradient-based methods to compute sensitivity indices. We observe that ranking influential parameters depends critically on whether or not correlations between parameters are taken into account. The impact of uncertainty in the correlation and the necessity of the proposed non-parametric perspective are demonstrated.

Application of the MAFFT sequence alignment program to large data—reexamination of the usefulness of chained guide trees

PubMed Central

Yamada, Kazunori D.; Tomii, Kentaro; Katoh, Kazutaka

2016-01-01

Motivation: Large multiple sequence alignments (MSAs), consisting of thousands of sequences, are becoming more and more common, due to advances in sequencing technologies. The MAFFT MSA program has several options for building large MSAs, but their performances have not been sufficiently assessed yet, because realistic benchmarking of large MSAs has been difficult. Recently, such assessments have been made possible through the HomFam and ContTest benchmark protein datasets. Along with the development of these datasets, an interesting theory was proposed: chained guide trees increase the accuracy of MSAs of structurally conserved regions. This theory challenges the basis of progressive alignment methods and needs to be examined by being compared with other known methods including computationally intensive ones. Results: We used HomFam, ContTest and OXFam (an extended version of OXBench) to evaluate several methods enabled in MAFFT: (1) a progressive method with approximate guide trees, (2) a progressive method with chained guide trees, (3) a combination of an iterative refinement method and a progressive method and (4) a less approximate progressive method that uses a rigorous guide tree and consistency score. Other programs, Clustal Omega and UPP, available for large MSAs, were also included into the comparison. The effect of method 2 (chained guide trees) was positive in ContTest but negative in HomFam and OXFam. Methods 3 and 4 increased the benchmark scores more consistently than method 2 for the three datasets, suggesting that they are safer to use. Availability and Implementation: http://mafft.cbrc.jp/alignment/software/ Contact: katoh@ifrec.osaka-u.ac.jp Supplementary information: Supplementary data are available at Bioinformatics online. PMID:27378296

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cohen, J; Dossa, D; Gokhale, M

Critical data science applications requiring frequent access to storage perform poorly on today's computing architectures. This project addresses efficient computation of data-intensive problems in national security and basic science by exploring, advancing, and applying a new form of computing called storage-intensive supercomputing (SISC). Our goal is to enable applications that simply cannot run on current systems, and, for a broad range of data-intensive problems, to deliver an order of magnitude improvement in price/performance over today's data-intensive architectures. This technical report documents much of the work done under LDRD 07-ERD-063 Storage Intensive Supercomputing during the period 05/07-09/07. The following chapters describe:more » (1) a new file I/O monitoring tool iotrace developed to capture the dynamic I/O profiles of Linux processes; (2) an out-of-core graph benchmark for level-set expansion of scale-free graphs; (3) an entity extraction benchmark consisting of a pipeline of eight components; and (4) an image resampling benchmark drawn from the SWarp program in the LSST data processing pipeline. The performance of the graph and entity extraction benchmarks was measured in three different scenarios: data sets residing on the NFS file server and accessed over the network; data sets stored on local disk; and data sets stored on the Fusion I/O parallel NAND Flash array. The image resampling benchmark compared performance of software-only to GPU-accelerated. In addition to the work reported here, an additional text processing application was developed that used an FPGA to accelerate n-gram profiling for language classification. The n-gram application will be presented at SC07 at the High Performance Reconfigurable Computing Technologies and Applications Workshop. The graph and entity extraction benchmarks were run on a Supermicro server housing the NAND Flash 40GB parallel disk array, the Fusion-io. The Fusion system specs are as follows: SuperMicro X7DBE Xeon Dual Socket Blackford Server Motherboard; 2 Intel Xeon Dual-Core 2.66 GHz processors; 1 GB DDR2 PC2-5300 RAM (2 x 512); 80GB Hard Drive (Seagate SATA II Barracuda). The Fusion board is presently capable of 4X in a PCIe slot. The image resampling benchmark was run on a dual Xeon workstation with NVIDIA graphics card (see Chapter 5 for full specification). An XtremeData Opteron+FPGA was used for the language classification application. We observed that these benchmarks are not uniformly I/O intensive. The only benchmark that showed greater that 50% of the time in I/O was the graph algorithm when it accessed data files over NFS. When local disk was used, the graph benchmark spent at most 40% of its time in I/O. The other benchmarks were CPU dominated. The image resampling benchmark and language classification showed order of magnitude speedup over software by using co-processor technology to offload the CPU-intensive kernels. Our experiments to date suggest that emerging hardware technologies offer significant benefit to boosting the performance of data-intensive algorithms. Using GPU and FPGA co-processors, we were able to improve performance by more than an order of magnitude on the benchmark algorithms, eliminating the processor bottleneck of CPU-bound tasks. Experiments with a prototype solid state nonvolative memory available today show 10X better throughput on random reads than disk, with a 2X speedup on a graph processing benchmark when compared to the use of local SATA disk.« less

A Multifunctional Interface Method for Coupling Finite Element and Finite Difference Methods: Two-Dimensional Scalar-Field Problems

NASA Technical Reports Server (NTRS)

Ransom, Jonathan B.

2002-01-01

A multifunctional interface method with capabilities for variable-fidelity modeling and multiple method analysis is presented. The methodology provides an effective capability by which domains with diverse idealizations can be modeled independently to exploit the advantages of one approach over another. The multifunctional method is used to couple independently discretized subdomains, and it is used to couple the finite element and the finite difference methods. The method is based on a weighted residual variational method and is presented for two-dimensional scalar-field problems. A verification test problem and a benchmark application are presented, and the computational implications are discussed.

Numerical benchmarking of a Coarse-Mesh Transport (COMET) Method for medical physics applications

NASA Astrophysics Data System (ADS)

Blackburn, Megan Satterfield

2009-12-01

Radiation therapy has become a very import method for treating cancer patients. Thus, it is extremely important to accurately determine the location of energy deposition during these treatments, maximizing dose to the tumor region and minimizing it to healthy tissue. A Coarse-Mesh Transport Method (COMET) has been developed at the Georgia Institute of Technology in the Computational Reactor and Medical Physics Group for use very successfully with neutron transport to analyze whole-core criticality. COMET works by decomposing a large, heterogeneous system into a set of smaller fixed source problems. For each unique local problem that exists, a solution is obtained that we call a response function. These response functions are pre-computed and stored in a library for future use. The overall solution to the global problem can then be found by a linear superposition of these local problems. This method has now been extended to the transport of photons and electrons for use in medical physics problems to determine energy deposition from radiation therapy treatments. The main goal of this work was to develop benchmarks for testing in order to evaluate the COMET code to determine its strengths and weaknesses for these medical physics applications. For response function calculations, legendre polynomial expansions are necessary for space, angle, polar angle, and azimuthal angle. An initial sensitivity study was done to determine the best orders for future testing. After the expansion orders were found, three simple benchmarks were tested: a water phantom, a simplified lung phantom, and a non-clinical slab phantom. Each of these benchmarks was decomposed into 1cm x 1cm and 0.5cm x 0.5cm coarse meshes. Three more clinically relevant problems were developed from patient CT scans. These benchmarks modeled a lung patient, a prostate patient, and a beam re-entry situation. As before, the problems were divided into 1cm x 1cm, 0.5cm x 0.5cm, and 0.25cm x 0.25cm coarse mesh cases. Multiple beam energies were also tested for each case. The COMET solutions for each case were compared to a reference solution obtained by pure Monte Carlo results from EGSnrc. When comparing the COMET results to the reference cases, a pattern of differences appeared in each phantom case. It was found that better results were obtained for lower energy incident photon beams as well as for larger mesh sizes. Possible changes may need to be made with the expansion orders used for energy and angle to better model high energy secondary electrons. Heterogeneity also did not pose a problem for the COMET methodology. Heterogeneous results were found in a comparable amount of time to the homogeneous water phantom. The COMET results were typically found in minutes to hours of computational time, whereas the reference cases typically required hundreds or thousands of hours. A second sensitivity study was also performed on a more stringent problem and with smaller coarse meshes. Previously, the same expansion order was used for each incident photon beam energy so better comparisons could be made. From this second study, it was found that it is optimal to have different expansion orders based on the incident beam energy. Recommendations for future work with this method include more testing on higher expansion orders or possible code modification to better handle secondary electrons. The method also needs to handle more clinically relevant beam descriptions with an energy and angular distribution associated with it.

Performance and Scalability of the NAS Parallel Benchmarks in Java

NASA Technical Reports Server (NTRS)

Frumkin, Michael A.; Schultz, Matthew; Jin, Haoqiang; Yan, Jerry; Biegel, Bryan A. (Technical Monitor)

2002-01-01

Several features make Java an attractive choice for scientific applications. In order to gauge the applicability of Java to Computational Fluid Dynamics (CFD), we have implemented the NAS (NASA Advanced Supercomputing) Parallel Benchmarks in Java. The performance and scalability of the benchmarks point out the areas where improvement in Java compiler technology and in Java thread implementation would position Java closer to Fortran in the competition for scientific applications.

Benchmarking hypercube hardware and software

NASA Technical Reports Server (NTRS)

Grunwald, Dirk C.; Reed, Daniel A.

1986-01-01

It was long a truism in computer systems design that balanced systems achieve the best performance. Message passing parallel processors are no different. To quantify the balance of a hypercube design, an experimental methodology was developed and the associated suite of benchmarks was applied to several existing hypercubes. The benchmark suite includes tests of both processor speed in the absence of internode communication and message transmission speed as a function of communication patterns.

Evaluation of the ACEC Benchmark Suite for Real-Time Applications

DTIC Science & Technology

1990-07-23

1.0 benchmark suite waSanalyzed with respect to its measuring of Ada real-time features such as tasking, memory management, input/output, scheduling...and delay statement, Chapter 13 features , pragmas, interrupt handling, subprogram overhead, numeric computations etc. For most of the features that...meant for programming real-time systems. The ACEC benchmarks have been analyzed extensively with respect to their measuring of Ada real-time features

Information Based Numerical Practice.

DTIC Science & Technology

1987-02-01

characterization by comparative computational studies of various benchmark problems. See e.g. [MacNeal, Harder (1985)], [Robinson, Blackham (1981)] any...FOR NONADAPTIVE METHODS 2.1. THE QUADRATURE FORMULA The simplest example studied in detail in the literature is the problem of the optimal quadrature...formulae and the functional analytic prerequisites for the study of optimal formulae, we refer to the large monography (808 p) of [Sobolev (1974)]. Let us

Availability of Neutronics Benchmarks in the ICSBEP and IRPhEP Handbooks for Computational Tools Testing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bess, John D.; Briggs, J. Blair; Ivanova, Tatiana

2017-02-01

In the past several decades, numerous experiments have been performed worldwide to support reactor operations, measurements, design, and nuclear safety. Those experiments represent an extensive international investment in infrastructure, expertise, and cost, representing significantly valuable resources of data supporting past, current, and future research activities. Those valuable assets represent the basis for recording, development, and validation of our nuclear methods and integral nuclear data [1]. The loss of these experimental data, which has occurred all too much in the recent years, is tragic. The high cost to repeat many of these measurements can be prohibitive, if not impossible, to surmount.more » Two international projects were developed, and are under the direction of the Organisation for Co-operation and Development Nuclear Energy Agency (OECD NEA) to address the challenges of not just data preservation, but evaluation of the data to determine its merit for modern and future use. The International Criticality Safety Benchmark Evaluation Project (ICSBEP) was established to identify and verify comprehensive critical benchmark data sets; evaluate the data, including quantification of biases and uncertainties; compile the data and calculations in a standardized format; and formally document the effort into a single source of verified benchmark data [2]. Similarly, the International Reactor Physics Experiment Evaluation Project (IRPhEP) was established to preserve integral reactor physics experimental data, including separate or special effects data for nuclear energy and technology applications [3]. Annually, contributors from around the world continue to collaborate in the evaluation and review of select benchmark experiments for preservation and dissemination. The extensively peer-reviewed integral benchmark data can then be utilized to support nuclear design and safety analysts to validate the analytical tools, methods, and data needed for next-generation reactor design, safety analysis requirements, and all other front- and back-end activities contributing to the overall nuclear fuel cycle where quality neutronics calculations are paramount.« less

Qualifying for the Green500: Experience with the newest generation of supercomputers at LANL

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yilk, Todd

The High Performance Computing Division of Los Alamos National Laboratory recently brought four new supercomputing platforms on line: Trinity with separate partitions built around the Haswell and Knights Landing CPU architectures for capability computing and Grizzly, Fire, and Ice for capacity computing applications. The power monitoring infrastructure of these machines is significantly enhanced over previous supercomputing generations at LANL and all were qualified at the highest level of the Green500 benchmark. Here, this paper discusses supercomputing at LANL, the Green500 benchmark, and notes on our experience meeting the Green500's reporting requirements.

Qualifying for the Green500: Experience with the newest generation of supercomputers at LANL

DOE PAGES

Yilk, Todd

2018-02-17

The High Performance Computing Division of Los Alamos National Laboratory recently brought four new supercomputing platforms on line: Trinity with separate partitions built around the Haswell and Knights Landing CPU architectures for capability computing and Grizzly, Fire, and Ice for capacity computing applications. The power monitoring infrastructure of these machines is significantly enhanced over previous supercomputing generations at LANL and all were qualified at the highest level of the Green500 benchmark. Here, this paper discusses supercomputing at LANL, the Green500 benchmark, and notes on our experience meeting the Green500's reporting requirements.

Solving satisfiability problems using a novel microarray-based DNA computer.

PubMed

Lin, Che-Hsin; Cheng, Hsiao-Ping; Yang, Chang-Biau; Yang, Chia-Ning

2007-01-01

An algorithm based on a modified sticker model accompanied with an advanced MEMS-based microarray technology is demonstrated to solve SAT problem, which has long served as a benchmark in DNA computing. Unlike conventional DNA computing algorithms needing an initial data pool to cover correct and incorrect answers and further executing a series of separation procedures to destroy the unwanted ones, we built solutions in parts to satisfy one clause in one step, and eventually solve the entire Boolean formula through steps. No time-consuming sample preparation procedures and delicate sample applying equipment were required for the computing process. Moreover, experimental results show the bound DNA sequences can sustain the chemical solutions during computing processes such that the proposed method shall be useful in dealing with large-scale problems.

Performance Benchmarking of tsunami-HySEA for NTHMP Inundation Mapping Activities

NASA Astrophysics Data System (ADS)

González Vida, Jose M.; Castro, Manuel J.; Ortega Acosta, Sergio; Macías, Jorge; Millán, Alejandro

2016-04-01

According to the 2006 USA Tsunami Warning and Education Act, the tsunami inundation models used in the National Tsunami Hazard Mitigation Program (NTHMP) projects must be validated against some existing standard problems (see [OAR-PMEL-135], [Proceedings of the 2011 NTHMP Model Benchmarking Workshop]). These Benchmark Problems (BPs) cover different tsunami processes related to the inundation stage that the models must meet to achieve the NTHMP Mapping and Modeling Subcommittee (MMS) approval. Tsunami-HySEA solves the two-dimensional shallow-water system using a high-order path-conservative finite volume method. Values of h, qx and qy in each grid cell represent cell averages of the water depth and momentum components. The numerical scheme is conservative for both mass and momentum in flat bathymetries, and, in general, is mass preserving for arbitrary bathymetries. Tsunami-HySEA implements a PVM-type method that uses the fastest and the slowest wave speeds, similar to HLL method (see [Castro et al, 2012]). A general overview of the derivation of the high order methods is performed in [Castro et al, 2009]. For very big domains, Tsunami-HySEA also implements a two-step scheme similar to leap-frog for the propagation step and a second-order TVD-WAF flux-limiter scheme described in [de la Asunción et al, 2013] for the inundation step. Here, we present the results obtained by the model tsunami-HySEA against the proposed BPs. BP1: Solitary wave on a simple beach (non-breaking - analytic experiment). BP4: Solitary wave on a simple beach (breaking - laboratory experiment). BP6: Solitary wave on a conical island (laboratory experiment). BP7 - Runup on Monai Valley beach (laboratory experiment) and BP9: Okushiri Island tsunami (field experiment). The analysis and results of Tsunami-HySEA model are presented, concluding that the model meets the required objectives for all the BP proposed. References - Castro M.J., E.D. Fernández, A.M. Ferreiro, A. García, C. Parés (2009). High order extension of Roe schemes for two dimensional nonconservative hyperbolic systems. J. Sci. Comput. 39(1), 67-114. - Castro M.J., E.D. Fernández-Nieto (2012). A class of computationally fast first order finite volume solvers: PVM methods. SIAM J. Sci. Comput. 34, A2173-2196. - de la Asunción M., M.J. Castro, E.D. Fernández-Nieto, J.M. Mantas, et al. Efficient GPU implementation of a two waves TVD-WAF method for the two-dimensional one layer shallow water system on structured meshes (2013). Computers & Fluids 80, 441-452. - OAR PMEL-135. Synolakis, C.E., E.N. Bernard, V.V. Titov, U. Kânoǧlu, and F.I. González (2007). Standards, criteria, and procedures for NOAA evaluation of tsunami numerical models. NOAA Tech. Memo. NOAA/Pacific Marine Environmental Laboratory, Seattle, WA, 55 pp. - Proceedings and results of the 2011 NTHMP Model Benchmarking Workshop. NOAA Special Report. July 2012. Acknowledgements This research has been partially supported by the Junta de Andalucía research project TESELA (P11-RNM7069), the Spanish Government Research project DAIFLUID (MTM2012-38383-C02-01) and the Unit of Numerical Methods (UNM) of the Research Support Central Services (SCAI) of the University of Málaga.

A Faster Parallel Algorithm and Efficient Multithreaded Implementations for Evaluating Betweenness Centrality on Massive Datasets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Madduri, Kamesh; Ediger, David; Jiang, Karl

2009-02-15

We present a new lock-free parallel algorithm for computing betweenness centralityof massive small-world networks. With minor changes to the data structures, ouralgorithm also achieves better spatial cache locality compared to previous approaches. Betweenness centrality is a key algorithm kernel in HPCS SSCA#2, a benchmark extensively used to evaluate the performance of emerging high-performance computing architectures for graph-theoretic computations. We design optimized implementations of betweenness centrality and the SSCA#2 benchmark for two hardware multithreaded systems: a Cray XMT system with the Threadstorm processor, and a single-socket Sun multicore server with the UltraSPARC T2 processor. For a small-world network of 134 millionmore » vertices and 1.073 billion edges, the 16-processor XMT system and the 8-core Sun Fire T5120 server achieve TEPS scores (an algorithmic performance count for the SSCA#2 benchmark) of 160 million and 90 million respectively, which corresponds to more than a 2X performance improvement over the previous parallel implementations. To better characterize the performance of these multithreaded systems, we correlate the SSCA#2 performance results with data from the memory-intensive STREAM and RandomAccess benchmarks. Finally, we demonstrate the applicability of our implementation to analyze massive real-world datasets by computing approximate betweenness centrality for a large-scale IMDb movie-actor network.« less

A Faster Parallel Algorithm and Efficient Multithreaded Implementations for Evaluating Betweenness Centrality on Massive Datasets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Madduri, Kamesh; Ediger, David; Jiang, Karl

2009-05-29

We present a new lock-free parallel algorithm for computing betweenness centrality of massive small-world networks. With minor changes to the data structures, our algorithm also achieves better spatial cache locality compared to previous approaches. Betweenness centrality is a key algorithm kernel in the HPCS SSCA#2 Graph Analysis benchmark, which has been extensively used to evaluate the performance of emerging high-performance computing architectures for graph-theoretic computations. We design optimized implementations of betweenness centrality and the SSCA#2 benchmark for two hardware multithreaded systems: a Cray XMT system with the ThreadStorm processor, and a single-socket Sun multicore server with the UltraSparc T2 processor.more » For a small-world network of 134 million vertices and 1.073 billion edges, the 16-processor XMT system and the 8-core Sun Fire T5120 server achieve TEPS scores (an algorithmic performance count for the SSCA#2 benchmark) of 160 million and 90 million respectively, which corresponds to more than a 2X performance improvement over the previous parallel implementations. To better characterize the performance of these multithreaded systems, we correlate the SSCA#2 performance results with data from the memory-intensive STREAM and RandomAccess benchmarks. Finally, we demonstrate the applicability of our implementation to analyze massive real-world datasets by computing approximate betweenness centrality for a large-scale IMDb movie-actor network.« less

Bias-Free Chemically Diverse Test Sets from Machine Learning.

PubMed

Swann, Ellen T; Fernandez, Michael; Coote, Michelle L; Barnard, Amanda S

2017-08-14

Current benchmarking methods in quantum chemistry rely on databases that are built using a chemist's intuition. It is not fully understood how diverse or representative these databases truly are. Multivariate statistical techniques like archetypal analysis and K-means clustering have previously been used to summarize large sets of nanoparticles however molecules are more diverse and not as easily characterized by descriptors. In this work, we compare three sets of descriptors based on the one-, two-, and three-dimensional structure of a molecule. Using data from the NIST Computational Chemistry Comparison and Benchmark Database and machine learning techniques, we demonstrate the functional relationship between these structural descriptors and the electronic energy of molecules. Archetypes and prototypes found with topological or Coulomb matrix descriptors can be used to identify smaller, statistically significant test sets that better capture the diversity of chemical space. We apply this same method to find a diverse subset of organic molecules to demonstrate how the methods can easily be reapplied to individual research projects. Finally, we use our bias-free test sets to assess the performance of density functional theory and quantum Monte Carlo methods.

Benchmarking of neutron production of heavy-ion transport codes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Remec, I.; Ronningen, R. M.; Heilbronn, L.

Document available in abstract form only, full text of document follows: Accurate prediction of radiation fields generated by heavy ion interactions is important in medical applications, space missions, and in design and operation of rare isotope research facilities. In recent years, several well-established computer codes in widespread use for particle and radiation transport calculations have been equipped with the capability to simulate heavy ion transport and interactions. To assess and validate these capabilities, we performed simulations of a series of benchmark-quality heavy ion experiments with the computer codes FLUKA, MARS15, MCNPX, and PHITS. We focus on the comparisons of secondarymore » neutron production. Results are encouraging; however, further improvements in models and codes and additional benchmarking are required. (authors)« less

New NAS Parallel Benchmarks Results

NASA Technical Reports Server (NTRS)

Yarrow, Maurice; Saphir, William; VanderWijngaart, Rob; Woo, Alex; Kutler, Paul (Technical Monitor)

1997-01-01

NPB2 (NAS (NASA Advanced Supercomputing) Parallel Benchmarks 2) is an implementation, based on Fortran and the MPI (message passing interface) message passing standard, of the original NAS Parallel Benchmark specifications. NPB2 programs are run with little or no tuning, in contrast to NPB vendor implementations, which are highly optimized for specific architectures. NPB2 results complement, rather than replace, NPB results. Because they have not been optimized by vendors, NPB2 implementations approximate the performance a typical user can expect for a portable parallel program on distributed memory parallel computers. Together these results provide an insightful comparison of the real-world performance of high-performance computers. New NPB2 features: New implementation (CG), new workstation class problem sizes, new serial sample versions, more performance statistics.

Subsurface characterization with localized ensemble Kalman filter employing adaptive thresholding

NASA Astrophysics Data System (ADS)

Delijani, Ebrahim Biniaz; Pishvaie, Mahmoud Reza; Boozarjomehry, Ramin Bozorgmehry

2014-07-01

Ensemble Kalman filter, EnKF, as a Monte Carlo sequential data assimilation method has emerged promisingly for subsurface media characterization during past decade. Due to high computational cost of large ensemble size, EnKF is limited to small ensemble set in practice. This results in appearance of spurious correlation in covariance structure leading to incorrect or probable divergence of updated realizations. In this paper, a universal/adaptive thresholding method is presented to remove and/or mitigate spurious correlation problem in the forecast covariance matrix. This method is, then, extended to regularize Kalman gain directly. Four different thresholding functions have been considered to threshold forecast covariance and gain matrices. These include hard, soft, lasso and Smoothly Clipped Absolute Deviation (SCAD) functions. Three benchmarks are used to evaluate the performances of these methods. These benchmarks include a small 1D linear model and two 2D water flooding (in petroleum reservoirs) cases whose levels of heterogeneity/nonlinearity are different. It should be noted that beside the adaptive thresholding, the standard distance dependant localization and bootstrap Kalman gain are also implemented for comparison purposes. We assessed each setup with different ensemble sets to investigate the sensitivity of each method on ensemble size. The results indicate that thresholding of forecast covariance yields more reliable performance than Kalman gain. Among thresholding function, SCAD is more robust for both covariance and gain estimation. Our analyses emphasize that not all assimilation cycles do require thresholding and it should be performed wisely during the early assimilation cycles. The proposed scheme of adaptive thresholding outperforms other methods for subsurface characterization of underlying benchmarks.

PDB_REDO: automated re-refinement of X-ray structure models in the PDB.

PubMed

Joosten, Robbie P; Salzemann, Jean; Bloch, Vincent; Stockinger, Heinz; Berglund, Ann-Charlott; Blanchet, Christophe; Bongcam-Rudloff, Erik; Combet, Christophe; Da Costa, Ana L; Deleage, Gilbert; Diarena, Matteo; Fabbretti, Roberto; Fettahi, Géraldine; Flegel, Volker; Gisel, Andreas; Kasam, Vinod; Kervinen, Timo; Korpelainen, Eija; Mattila, Kimmo; Pagni, Marco; Reichstadt, Matthieu; Breton, Vincent; Tickle, Ian J; Vriend, Gert

2009-06-01

Structural biology, homology modelling and rational drug design require accurate three-dimensional macromolecular coordinates. However, the coordinates in the Protein Data Bank (PDB) have not all been obtained using the latest experimental and computational methods. In this study a method is presented for automated re-refinement of existing structure models in the PDB. A large-scale benchmark with 16 807 PDB entries showed that they can be improved in terms of fit to the deposited experimental X-ray data as well as in terms of geometric quality. The re-refinement protocol uses TLS models to describe concerted atom movement. The resulting structure models are made available through the PDB_REDO databank (http://www.cmbi.ru.nl/pdb_redo/). Grid computing techniques were used to overcome the computational requirements of this endeavour.

Correlation energy extrapolation by many-body expansion

DOE PAGES

Boschen, Jeffery S.; Theis, Daniel; Ruedenberg, Klaus; ...

2017-01-09

Accounting for electron correlation is required for high accuracy calculations of molecular energies. The full configuration interaction (CI) approach can fully capture the electron correlation within a given basis, but it does so at a computational expense that is impractical for all but the smallest chemical systems. In this work, a new methodology is presented to approximate configuration interaction calculations at a reduced computational expense and memory requirement, namely, the correlation energy extrapolation by many-body expansion (CEEMBE). This method combines a MBE approximation of the CI energy with an extrapolated correction obtained from CI calculations using subsets of the virtualmore » orbitals. The extrapolation approach is inspired by, and analogous to, the method of correlation energy extrapolation by intrinsic scaling. Benchmark calculations of the new method are performed on diatomic fluorine and ozone. Finally, the method consistently achieves agreement with CI calculations to within a few mhartree and often achieves agreement to within ~1 millihartree or less, while requiring significantly less computational resources.« less

Correlation energy extrapolation by many-body expansion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boschen, Jeffery S.; Theis, Daniel; Ruedenberg, Klaus

Accounting for electron correlation is required for high accuracy calculations of molecular energies. The full configuration interaction (CI) approach can fully capture the electron correlation within a given basis, but it does so at a computational expense that is impractical for all but the smallest chemical systems. In this work, a new methodology is presented to approximate configuration interaction calculations at a reduced computational expense and memory requirement, namely, the correlation energy extrapolation by many-body expansion (CEEMBE). This method combines a MBE approximation of the CI energy with an extrapolated correction obtained from CI calculations using subsets of the virtualmore » orbitals. The extrapolation approach is inspired by, and analogous to, the method of correlation energy extrapolation by intrinsic scaling. Benchmark calculations of the new method are performed on diatomic fluorine and ozone. Finally, the method consistently achieves agreement with CI calculations to within a few mhartree and often achieves agreement to within ~1 millihartree or less, while requiring significantly less computational resources.« less

An Absorbing Boundary Condition for the Lattice Boltzmann Method Based on the Perfectly Matched Layer

PubMed Central

Najafi-Yazdi, A.; Mongeau, L.

2012-01-01

The Lattice Boltzmann Method (LBM) is a well established computational tool for fluid flow simulations. This method has been recently utilized for low Mach number computational aeroacoustics. Robust and nonreflective boundary conditions, similar to those used in Navier-Stokes solvers, are needed for LBM-based aeroacoustics simulations. The goal of the present study was to develop an absorbing boundary condition based on the perfectly matched layer (PML) concept for LBM. The derivation of formulations for both two and three dimensional problems are presented. The macroscopic behavior of the new formulation is discussed. The new formulation was tested using benchmark acoustic problems. The perfectly matched layer concept appears to be very well suited for LBM, and yielded very low acoustic reflection factor. PMID:23526050

I/O-Efficient Scientific Computation Using TPIE

NASA Technical Reports Server (NTRS)

Vengroff, Darren Erik; Vitter, Jeffrey Scott

1996-01-01

In recent years, input/output (I/O)-efficient algorithms for a wide variety of problems have appeared in the literature. However, systems specifically designed to assist programmers in implementing such algorithms have remained scarce. TPIE is a system designed to support I/O-efficient paradigms for problems from a variety of domains, including computational geometry, graph algorithms, and scientific computation. The TPIE interface frees programmers from having to deal not only with explicit read and write calls, but also the complex memory management that must be performed for I/O-efficient computation. In this paper we discuss applications of TPIE to problems in scientific computation. We discuss algorithmic issues underlying the design and implementation of the relevant components of TPIE and present performance results of programs written to solve a series of benchmark problems using our current TPIE prototype. Some of the benchmarks we present are based on the NAS parallel benchmarks while others are of our own creation. We demonstrate that the central processing unit (CPU) overhead required to manage I/O is small and that even with just a single disk, the I/O overhead of I/O-efficient computation ranges from negligible to the same order of magnitude as CPU time. We conjecture that if we use a number of disks in parallel this overhead can be all but eliminated.

ELAPSE - NASA AMES LISP AND ADA BENCHMARK SUITE: EFFICIENCY OF LISP AND ADA PROCESSING - A SYSTEM EVALUATION

NASA Technical Reports Server (NTRS)

Davis, G. J.

1994-01-01

One area of research of the Information Sciences Division at NASA Ames Research Center is devoted to the analysis and enhancement of processors and advanced computer architectures, specifically in support of automation and robotic systems. To compare systems' abilities to efficiently process Lisp and Ada, scientists at Ames Research Center have developed a suite of non-parallel benchmarks called ELAPSE. The benchmark suite was designed to test a single computer's efficiency as well as alternate machine comparisons on Lisp, and/or Ada languages. ELAPSE tests the efficiency with which a machine can execute the various routines in each environment. The sample routines are based on numeric and symbolic manipulations and include two-dimensional fast Fourier transformations, Cholesky decomposition and substitution, Gaussian elimination, high-level data processing, and symbol-list references. Also included is a routine based on a Bayesian classification program sorting data into optimized groups. The ELAPSE benchmarks are available for any computer with a validated Ada compiler and/or Common Lisp system. Of the 18 routines that comprise ELAPSE, provided within this package are 14 developed or translated at Ames. The others are readily available through literature. The benchmark that requires the most memory is CHOLESKY.ADA. Under VAX/VMS, CHOLESKY.ADA requires 760K of main memory. ELAPSE is available on either two 5.25 inch 360K MS-DOS format diskettes (standard distribution) or a 9-track 1600 BPI ASCII CARD IMAGE format magnetic tape. The contents of the diskettes are compressed using the PKWARE archiving tools. The utility to unarchive the files, PKUNZIP.EXE, is included. The ELAPSE benchmarks were written in 1990. VAX and VMS are trademarks of Digital Equipment Corporation. MS-DOS is a registered trademark of Microsoft Corporation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bailey, David H.

The NAS Parallel Benchmarks (NPB) are a suite of parallel computer performance benchmarks. They were originally developed at the NASA Ames Research Center in 1991 to assess high-end parallel supercomputers. Although they are no longer used as widely as they once were for comparing high-end system performance, they continue to be studied and analyzed a great deal in the high-performance computing community. The acronym 'NAS' originally stood for the Numerical Aeronautical Simulation Program at NASA Ames. The name of this organization was subsequently changed to the Numerical Aerospace Simulation Program, and more recently to the NASA Advanced Supercomputing Center, althoughmore » the acronym remains 'NAS.' The developers of the original NPB suite were David H. Bailey, Eric Barszcz, John Barton, David Browning, Russell Carter, LeoDagum, Rod Fatoohi, Samuel Fineberg, Paul Frederickson, Thomas Lasinski, Rob Schreiber, Horst Simon, V. Venkatakrishnan and Sisira Weeratunga. The original NAS Parallel Benchmarks consisted of eight individual benchmark problems, each of which focused on some aspect of scientific computing. The principal focus was in computational aerophysics, although most of these benchmarks have much broader relevance, since in a much larger sense they are typical of many real-world scientific computing applications. The NPB suite grew out of the need for a more rational procedure to select new supercomputers for acquisition by NASA. The emergence of commercially available highly parallel computer systems in the late 1980s offered an attractive alternative to parallel vector supercomputers that had been the mainstay of high-end scientific computing. However, the introduction of highly parallel systems was accompanied by a regrettable level of hype, not only on the part of the commercial vendors but even, in some cases, by scientists using the systems. As a result, it was difficult to discern whether the new systems offered any fundamental performance advantage over vector supercomputers, and, if so, which of the parallel offerings would be most useful in real-world scientific computation. In part to draw attention to some of the performance reporting abuses prevalent at the time, the present author wrote a humorous essay 'Twelve Ways to Fool the Masses,' which described in a light-hearted way a number of the questionable ways in which both vendor marketing people and scientists were inflating and distorting their performance results. All of this underscored the need for an objective and scientifically defensible measure to compare performance on these systems.« less

Development and Application of a Parallel LCAO Cluster Method

NASA Astrophysics Data System (ADS)

Patton, David C.

1997-08-01

CPU intensive steps in the SCF electronic structure calculations of clusters and molecules with a first-principles LCAO method have been fully parallelized via a message passing paradigm. Identification of the parts of the code that are composed of many independent compute-intensive steps is discussed in detail as they are the most readily parallelized. Most of the parallelization involves spatially decomposing numerical operations on a mesh. One exception is the solution of Poisson's equation which relies on distribution of the charge density and multipole methods. The method we use to parallelize this part of the calculation is quite novel and is covered in detail. We present a general method for dynamically load-balancing a parallel calculation and discuss how we use this method in our code. The results of benchmark calculations of the IR and Raman spectra of PAH molecules such as anthracene (C_14H_10) and tetracene (C_18H_12) are presented. These benchmark calculations were performed on an IBM SP2 and a SUN Ultra HPC server with both MPI and PVM. Scalability and speedup for these calculations is analyzed to determine the efficiency of the code. In addition, performance and usage issues for MPI and PVM are presented.

Present Status and Extensions of the Monte Carlo Performance Benchmark

NASA Astrophysics Data System (ADS)

Hoogenboom, J. Eduard; Petrovic, Bojan; Martin, William R.

2014-06-01

The NEA Monte Carlo Performance benchmark started in 2011 aiming to monitor over the years the abilities to perform a full-size Monte Carlo reactor core calculation with a detailed power production for each fuel pin with axial distribution. This paper gives an overview of the contributed results thus far. It shows that reaching a statistical accuracy of 1 % for most of the small fuel zones requires about 100 billion neutron histories. The efficiency of parallel execution of Monte Carlo codes on a large number of processor cores shows clear limitations for computer clusters with common type computer nodes. However, using true supercomputers the speedup of parallel calculations is increasing up to large numbers of processor cores. More experience is needed from calculations on true supercomputers using large numbers of processors in order to predict if the requested calculations can be done in a short time. As the specifications of the reactor geometry for this benchmark test are well suited for further investigations of full-core Monte Carlo calculations and a need is felt for testing other issues than its computational performance, proposals are presented for extending the benchmark to a suite of benchmark problems for evaluating fission source convergence for a system with a high dominance ratio, for coupling with thermal-hydraulics calculations to evaluate the use of different temperatures and coolant densities and to study the correctness and effectiveness of burnup calculations. Moreover, other contemporary proposals for a full-core calculation with realistic geometry and material composition will be discussed.

Spherical harmonic results for the 3D Kobayashi Benchmark suite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brown, P N; Chang, B; Hanebutte, U R

1999-03-02

Spherical harmonic solutions are presented for the Kobayashi benchmark suite. The results were obtained with Ardra, a scalable, parallel neutron transport code developed at Lawrence Livermore National Laboratory (LLNL). The calculations were performed on the IBM ASCI Blue-Pacific computer at LLNL.

Parallelization of NAS Benchmarks for Shared Memory Multiprocessors

NASA Technical Reports Server (NTRS)

Waheed, Abdul; Yan, Jerry C.; Saini, Subhash (Technical Monitor)

1998-01-01

This paper presents our experiences of parallelizing the sequential implementation of NAS benchmarks using compiler directives on SGI Origin2000 distributed shared memory (DSM) system. Porting existing applications to new high performance parallel and distributed computing platforms is a challenging task. Ideally, a user develops a sequential version of the application, leaving the task of porting to new generations of high performance computing systems to parallelization tools and compilers. Due to the simplicity of programming shared-memory multiprocessors, compiler developers have provided various facilities to allow the users to exploit parallelism. Native compilers on SGI Origin2000 support multiprocessing directives to allow users to exploit loop-level parallelism in their programs. Additionally, supporting tools can accomplish this process automatically and present the results of parallelization to the users. We experimented with these compiler directives and supporting tools by parallelizing sequential implementation of NAS benchmarks. Results reported in this paper indicate that with minimal effort, the performance gain is comparable with the hand-parallelized, carefully optimized, message-passing implementations of the same benchmarks.

Graph 500 on OpenSHMEM: Using a Practical Survey of Past Work to Motivate Novel Algorithmic Developments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grossman, Max; Pritchard Jr., Howard Porter; Budimlic, Zoran

2016-12-22

Graph500 [14] is an effort to offer a standardized benchmark across large-scale distributed platforms which captures the behavior of common communicationbound graph algorithms. Graph500 differs from other large-scale benchmarking efforts (such as HPL [6] or HPGMG [7]) primarily in the irregularity of its computation and data access patterns. The core computational kernel of Graph500 is a breadth-first search (BFS) implemented on an undirected graph. The output of Graph500 is a spanning tree of the input graph, usually represented by a predecessor mapping for every node in the graph. The Graph500 benchmark defines several pre-defined input sizes for implementers to testmore » against. This report summarizes investigation into implementing the Graph500 benchmark on OpenSHMEM, and focuses on first building a strong and practical understanding of the strengths and limitations of past work before proposing and developing novel extensions.« less

Viscous flow computations using a second-order upwind differencing scheme

NASA Technical Reports Server (NTRS)

Chen, Y. S.

1988-01-01

In the present computations of a wide range of fluid flow problems by means of the primitive variables-incorporating Navier-Stokes equations, a mixed second-order upwinding scheme approximates the convective terms of the transport equations and the scheme's accuracy is verified for convection-dominated high Re number flow problems. An adaptive dissipation scheme is used as a monotonic supersonic shock flow capture mechanism. Many benchmark fluid flow problems, including the compressible and incompressible, laminar and turbulent, over a wide range of M and Re numbers, are presently studied to verify the accuracy and robustness of this numerical method.

Joint estimation of motion and illumination change in a sequence of images

NASA Astrophysics Data System (ADS)

Koo, Ja-Keoung; Kim, Hyo-Hun; Hong, Byung-Woo

2015-09-01

We present an algorithm that simultaneously computes optical flow and estimates illumination change from an image sequence in a unified framework. We propose an energy functional consisting of conventional optical flow energy based on Horn-Schunck method and an additional constraint that is designed to compensate for illumination changes. Any undesirable illumination change that occurs in the imaging procedure in a sequence while the optical flow is being computed is considered a nuisance factor. In contrast to the conventional optical flow algorithm based on Horn-Schunck functional, which assumes the brightness constancy constraint, our algorithm is shown to be robust with respect to temporal illumination changes in the computation of optical flows. An efficient conjugate gradient descent technique is used in the optimization procedure as a numerical scheme. The experimental results obtained from the Middlebury benchmark dataset demonstrate the robustness and the effectiveness of our algorithm. In addition, comparative analysis of our algorithm and Horn-Schunck algorithm is performed on the additional test dataset that is constructed by applying a variety of synthetic bias fields to the original image sequences in the Middlebury benchmark dataset in order to demonstrate that our algorithm outperforms the Horn-Schunck algorithm. The superior performance of the proposed method is observed in terms of both qualitative visualizations and quantitative accuracy errors when compared to Horn-Schunck optical flow algorithm that easily yields poor results in the presence of small illumination changes leading to violation of the brightness constancy constraint.

A coarse-grid projection method for accelerating incompressible flow computations

NASA Astrophysics Data System (ADS)

San, Omer; Staples, Anne E.

2013-01-01

We present a coarse-grid projection (CGP) method for accelerating incompressible flow computations, which is applicable to methods involving Poisson equations as incompressibility constraints. The CGP methodology is a modular approach that facilitates data transfer with simple interpolations and uses black-box solvers for the Poisson and advection-diffusion equations in the flow solver. After solving the Poisson equation on a coarsened grid, an interpolation scheme is used to obtain the fine data for subsequent time stepping on the full grid. A particular version of the method is applied here to the vorticity-stream function, primitive variable, and vorticity-velocity formulations of incompressible Navier-Stokes equations. We compute several benchmark flow problems on two-dimensional Cartesian and non-Cartesian grids, as well as a three-dimensional flow problem. The method is found to accelerate these computations while retaining a level of accuracy close to that of the fine resolution field, which is significantly better than the accuracy obtained for a similar computation performed solely using a coarse grid. A linear acceleration rate is obtained for all the cases we consider due to the linear-cost elliptic Poisson solver used, with reduction factors in computational time between 2 and 42. The computational savings are larger when a suboptimal Poisson solver is used. We also find that the computational savings increase with increasing distortion ratio on non-Cartesian grids, making the CGP method a useful tool for accelerating generalized curvilinear incompressible flow solvers.

Efficient integration method for fictitious domain approaches

NASA Astrophysics Data System (ADS)

Duczek, Sascha; Gabbert, Ulrich

2015-10-01

In the current article, we present an efficient and accurate numerical method for the integration of the system matrices in fictitious domain approaches such as the finite cell method (FCM). In the framework of the FCM, the physical domain is embedded in a geometrically larger domain of simple shape which is discretized using a regular Cartesian grid of cells. Therefore, a spacetree-based adaptive quadrature technique is normally deployed to resolve the geometry of the structure. Depending on the complexity of the structure under investigation this method accounts for most of the computational effort. To reduce the computational costs for computing the system matrices an efficient quadrature scheme based on the divergence theorem (Gauß-Ostrogradsky theorem) is proposed. Using this theorem the dimension of the integral is reduced by one, i.e. instead of solving the integral for the whole domain only its contour needs to be considered. In the current paper, we present the general principles of the integration method and its implementation. The results to several two-dimensional benchmark problems highlight its properties. The efficiency of the proposed method is compared to conventional spacetree-based integration techniques.

Turbulent Dispersion Modelling in a Complex Urban Environment - Data Analysis and Model Development

DTIC Science & Technology

2010-02-01

Technology Laboratory (Dstl) is used as a benchmark for comparison. Comparisons are also made with some more practically oriented computational fluid dynamics...predictions. To achieve clarity in the range of approaches available for practical models of con- taminant dispersion in urban areas, an overview of...complexity of those methods is simplified to a degree that allows straightforward practical implementation and application. Using these results as a

RF transient analysis and stabilization of the phase and energy of the proposed PIP-II LINAC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Edelen, J. P.; Chase, B. E.

This paper describes a recent effort to develop and benchmark a simulation tool for the analysis of RF transients and their compensation in an H- linear accelerator. Existing tools in this area either focus on electron LINACs or lack fundamental details about the LLRF system that are necessary to provide realistic performance estimates. In our paper we begin with a discussion of our computational models followed by benchmarking with existing beam-dynamics codes and measured data. We then analyze the effect of RF transients and their compensation in the PIP-II LINAC, followed by an analysis of calibration errors and how amore » Newton’s Method based feedback scheme can be used to regulate the beam energy to within the specified limits.« less

Validation of hydrogen gas stratification and mixing models

DOE PAGES

Wu, Hsingtzu; Zhao, Haihua

2015-05-26

Two validation benchmarks confirm that the BMIX++ code is capable of simulating unintended hydrogen release scenarios efficiently. The BMIX++ (UC Berkeley mechanistic MIXing code in C++) code has been developed to accurately and efficiently predict the fluid mixture distribution and heat transfer in large stratified enclosures for accident analyses and design optimizations. The BMIX++ code uses a scaling based one-dimensional method to achieve large reduction in computational effort compared to a 3-D computational fluid dynamics (CFD) simulation. Two BMIX++ benchmark models have been developed. One is for a single buoyant jet in an open space and another is for amore » large sealed enclosure with both a jet source and a vent near the floor. Both of them have been validated by comparisons with experimental data. Excellent agreements are observed. The entrainment coefficients of 0.09 and 0.08 are found to fit the experimental data for hydrogen leaks with the Froude number of 99 and 268 best, respectively. In addition, the BIX++ simulation results of the average helium concentration for an enclosure with a vent and a single jet agree with the experimental data within a margin of about 10% for jet flow rates ranging from 1.21 × 10⁻⁴ to 3.29 × 10⁻⁴ m³/s. In conclusion, computing time for each BMIX++ model with a normal desktop computer is less than 5 min.« less

Computing sextic centrifugal distortion constants by DFT: A benchmark analysis on halogenated compounds

NASA Astrophysics Data System (ADS)

Pietropolli Charmet, Andrea; Stoppa, Paolo; Tasinato, Nicola; Giorgianni, Santi

2017-05-01

This work presents a benchmark study on the calculation of the sextic centrifugal distortion constants employing cubic force fields computed by means of density functional theory (DFT). For a set of semi-rigid halogenated organic compounds several functionals (B2PLYP, B3LYP, B3PW91, M06, M06-2X, O3LYP, X3LYP, ωB97XD, CAM-B3LYP, LC-ωPBE, PBE0, B97-1 and B97-D) were used for computing the sextic centrifugal distortion constants. The effects related to the size of basis sets and the performances of hybrid approaches, where the harmonic data obtained at higher level of electronic correlation are coupled with cubic force constants yielded by DFT functionals, are presented and discussed. The predicted values were compared to both the available data published in the literature and those obtained by calculations carried out at increasing level of electronic correlation: Hartree-Fock Self Consistent Field (HF-SCF), second order Møller-Plesset perturbation theory (MP2), and coupled-cluster single and double (CCSD) level of theory. Different hybrid approaches, having the cubic force field computed at DFT level of theory coupled to harmonic data computed at increasing level of electronic correlation (up to CCSD level of theory augmented by a perturbational estimate of the effects of connected triple excitations, CCSD(T)) were considered. The obtained results demonstrate that they can represent reliable and computationally affordable methods to predict sextic centrifugal terms with an accuracy almost comparable to that yielded by the more expensive anharmonic force fields fully computed at MP2 and CCSD levels of theory. In view of their reduced computational cost, these hybrid approaches pave the route to the study of more complex systems.

Development and Application of Explicitly Correlated Wave Function Based Methods for the Investigation of Optical Properties of Semiconductor Nanomaterials

NASA Astrophysics Data System (ADS)

Elward, Jennifer Mary

Semiconductor nanoparticles, or quantum dots (QDs), are well known to have very unique optical and electronic properties. These properties can be controlled and tailored as a function of several influential factors, including but not limited to the particle size and shape, effect of composition and heterojunction as well as the effect of ligand on the particle surface. This customizable nature leads to extensive experimental and theoretical research on the capabilities of these quantum dots for many application purposes. However, in order to be able to understand and thus further the development of these materials, one must first understand the fundamental interaction within these nanoparticles. In this thesis, I have developed a theoretical method which is called electron-hole explicitly correlated Hartee-Fock (eh-XCHF). It is a variational method for solving the electron-hole Schrodinger equation and has been used in this work to study electron-hole interaction in semiconductor quantum dots. The method was benchmarked with respect to a parabolic quantum dot system, and ground state energy and electron-hole recombination probability were computed. Both of these properties were found to be in good agreement with expected results. Upon successful benchmarking, I have applied the eh-XCHF method to study optical properties of several quantum dot systems including the effect of dot size on exciton binding energy and recombination probability in a CdSe quantum dot, the effect of shape on a CdSe quantum dot, the effect of heterojunction on a CdSe/ZnS quantum dot and the effect of quantum dot-biomolecule interaction within a CdSe-firefly Luciferase protein conjugate system. As metrics for assessing the effect of these influencers on the electron-hole interaction, the exciton binding energy, electron-hole recombination probability and the average electron-hole separation distance have been computed. These excitonic properties have been found to be strongly infuenced by the changing composition of the particle. It has also been found through this work that the explicitly correlated method performs very well when computing these properties as it provides a feasible computational route to compare to both experimental and other theoretical results.

Summary of the Tandem Cylinder Solutions from the Benchmark Problems for Airframe Noise Computations-I Workshop

NASA Technical Reports Server (NTRS)

Lockard, David P.

2011-01-01

Fifteen submissions in the tandem cylinders category of the First Workshop on Benchmark problems for Airframe Noise Computations are summarized. Although the geometry is relatively simple, the problem involves complex physics. Researchers employed various block-structured, overset, unstructured and embedded Cartesian grid techniques and considerable computational resources to simulate the flow. The solutions are compared against each other and experimental data from 2 facilities. Overall, the simulations captured the gross features of the flow, but resolving all the details which would be necessary to compute the noise remains challenging. In particular, how to best simulate the effects of the experimental transition strip, and the associated high Reynolds number effects, was unclear. Furthermore, capturing the spanwise variation proved difficult.

NAS Grid Benchmarks: A Tool for Grid Space Exploration

NASA Technical Reports Server (NTRS)

Frumkin, Michael; VanderWijngaart, Rob F.; Biegel, Bryan (Technical Monitor)

2001-01-01

We present an approach for benchmarking services provided by computational Grids. It is based on the NAS Parallel Benchmarks (NPB) and is called NAS Grid Benchmark (NGB) in this paper. We present NGB as a data flow graph encapsulating an instance of an NPB code in each graph node, which communicates with other nodes by sending/receiving initialization data. These nodes may be mapped to the same or different Grid machines. Like NPB, NGB will specify several different classes (problem sizes). NGB also specifies the generic Grid services sufficient for running the bench-mark. The implementor has the freedom to choose any specific Grid environment. However, we describe a reference implementation in Java, and present some scenarios for using NGB.

NAS Grid Benchmarks. 1.0

NASA Technical Reports Server (NTRS)

VanderWijngaart, Rob; Frumkin, Michael; Biegel, Bryan A. (Technical Monitor)

2002-01-01

We provide a paper-and-pencil specification of a benchmark suite for computational grids. It is based on the NAS (NASA Advanced Supercomputing) Parallel Benchmarks (NPB) and is called the NAS Grid Benchmarks (NGB). NGB problems are presented as data flow graphs encapsulating an instance of a slightly modified NPB task in each graph node, which communicates with other nodes by sending/receiving initialization data. Like NPB, NGB specifies several different classes (problem sizes). In this report we describe classes S, W, and A, and provide verification values for each. The implementor has the freedom to choose any language, grid environment, security model, fault tolerance/error correction mechanism, etc., as long as the resulting implementation passes the verification test and reports the turnaround time of the benchmark.

Calculating semantic relatedness for biomedical use in a knowledge-poor environment.

PubMed

Rybinski, Maciej; Aldana-Montes, José

2014-01-01

Computing semantic relatedness between textual labels representing biological and medical concepts is a crucial task in many automated knowledge extraction and processing applications relevant to the biomedical domain, specifically due to the huge amount of new findings being published each year. Most methods benefit from making use of highly specific resources, thus reducing their usability in many real world scenarios that differ from the original assumptions. In this paper we present a simple resource-efficient method for calculating semantic relatedness in a knowledge-poor environment. The method obtains results comparable to state-of-the-art methods, while being more generic and flexible. The solution being presented here was designed to use only a relatively generic and small document corpus and its statistics, without referring to a previously defined knowledge base, thus it does not assume a 'closed' problem. We propose a method in which computation for two input texts is based on the idea of comparing the vocabulary associated with the best-fit documents related to those texts. As keyterm extraction is a costly process, it is done in a preprocessing step on a 'per-document' basis in order to limit the on-line processing. The actual computations are executed in a compact vector space, limited by the most informative extraction results. The method has been evaluated on five direct benchmarks by calculating correlation coefficients w.r.t. average human answers. It also has been used on Gene - Disease and Disease- Disease data pairs to highlight its potential use as a data analysis tool. Apart from comparisons with reported results, some interesting features of the method have been studied, i.e. the relationship between result quality, efficiency and applicable trimming threshold for size reduction. Experimental evaluation shows that the presented method obtains results that are comparable with current state of the art methods, even surpassing them on a majority of the benchmarks. Additionally, a possible usage scenario for the method is showcased with a real-world data experiment. Our method improves flexibility of the existing methods without a notable loss of quality. It is a legitimate alternative to the costly construction of specialized knowledge-rich resources.

Benchmarking comparison and validation of MCNP photon interaction data

NASA Astrophysics Data System (ADS)

Colling, Bethany; Kodeli, I.; Lilley, S.; Packer, L. W.

2017-09-01

The objective of the research was to test available photoatomic data libraries for fusion relevant applications, comparing against experimental and computational neutronics benchmarks. Photon flux and heating was compared using the photon interaction data libraries (mcplib 04p, 05t, 84p and 12p). Suitable benchmark experiments (iron and water) were selected from the SINBAD database and analysed to compare experimental values with MCNP calculations using mcplib 04p, 84p and 12p. In both the computational and experimental comparisons, the majority of results with the 04p, 84p and 12p photon data libraries were within 1σ of the mean MCNP statistical uncertainty. Larger differences were observed when comparing computational results with the 05t test photon library. The Doppler broadening sampling bug in MCNP-5 is shown to be corrected for fusion relevant problems through use of the 84p photon data library. The recommended libraries for fusion neutronics are 84p (or 04p) with MCNP6 and 84p if using MCNP-5.

A new method for computing the gyrocenter orbit in the tokamak configuration

NASA Astrophysics Data System (ADS)

Xu, Yingfeng

2013-10-01

Gyrokinetic theory is an important tool for studying the long-time behavior of magnetized plasmas in Tokamaks. The gyrocenter trajectory determined by the gyrocenter equations of motion can be computed by using a special kind of the Lie-transform perturbation method. The corresponding Lie-transform called I-transform makes that the transformed equations of motion have the same form as the unperturbed ones. The gyrocenter trajectory in short time is divided into two parts. One is along the unperturbed orbit. The other one, which is related to perturbation, is determined by the I-transform generating vector. The numerical gyrocenter orbit code based on this new method has been developed in the tokamak configuration and benchmarked with the other orbit code in some simple cases. Furthermore, it is clearly demonstrated that this new method for computing gyrocenter orbit is equivalent to the gyrocenter Hamilton equations of motion up to the second order in timestep. The new method can be applied to the gyrokinetic simulation. The gyrocenter orbit of the unperturbed part determined by the equilibrium fields can be computed previously in the gyrokinetic simulation, and the corresponding time consumption is neglectable.

Computing eigenfunctions and eigenvalues of boundary-value problems with the orthogonal spectral renormalization method

NASA Astrophysics Data System (ADS)

Cartarius, Holger; Musslimani, Ziad H.; Schwarz, Lukas; Wunner, Günter

2018-03-01

The spectral renormalization method was introduced in 2005 as an effective way to compute ground states of nonlinear Schrödinger and Gross-Pitaevskii type equations. In this paper, we introduce an orthogonal spectral renormalization (OSR) method to compute ground and excited states (and their respective eigenvalues) of linear and nonlinear eigenvalue problems. The implementation of the algorithm follows four simple steps: (i) reformulate the underlying eigenvalue problem as a fixed-point equation, (ii) introduce a renormalization factor that controls the convergence properties of the iteration, (iii) perform a Gram-Schmidt orthogonalization process in order to prevent the iteration from converging to an unwanted mode, and (iv) compute the solution sought using a fixed-point iteration. The advantages of the OSR scheme over other known methods (such as Newton's and self-consistency) are (i) it allows the flexibility to choose large varieties of initial guesses without diverging, (ii) it is easy to implement especially at higher dimensions, and (iii) it can easily handle problems with complex and random potentials. The OSR method is implemented on benchmark Hermitian linear and nonlinear eigenvalue problems as well as linear and nonlinear non-Hermitian PT -symmetric models.

Predicting Cost/Performance Trade-Offs for Whitney: A Commodity Computing Cluster

NASA Technical Reports Server (NTRS)

Becker, Jeffrey C.; Nitzberg, Bill; VanderWijngaart, Rob F.; Kutler, Paul (Technical Monitor)

1997-01-01

Recent advances in low-end processor and network technology have made it possible to build a "supercomputer" out of commodity components. We develop simple models of the NAS Parallel Benchmarks version 2 (NPB 2) to explore the cost/performance trade-offs involved in building a balanced parallel computer supporting a scientific workload. We develop closed form expressions detailing the number and size of messages sent by each benchmark. Coupling these with measured single processor performance, network latency, and network bandwidth, our models predict benchmark performance to within 30%. A comparison based on total system cost reveals that current commodity technology (200 MHz Pentium Pros with 100baseT Ethernet) is well balanced for the NPBs up to a total system cost of around $1,000,000.

RISC Processors and High Performance Computing

NASA Technical Reports Server (NTRS)

Bailey, David H.; Saini, Subhash; Craw, James M. (Technical Monitor)

1995-01-01

This tutorial will discuss the top five RISC microprocessors and the parallel systems in which they are used. It will provide a unique cross-machine comparison not available elsewhere. The effective performance of these processors will be compared by citing standard benchmarks in the context of real applications. The latest NAS Parallel Benchmarks, both absolute performance and performance per dollar, will be listed. The next generation of the NPB will be described. The tutorial will conclude with a discussion of future directions in the field. Technology Transfer Considerations: All of these computer systems are commercially available internationally. Information about these processors is available in the public domain, mostly from the vendors themselves. The NAS Parallel Benchmarks and their results have been previously approved numerous times for public release, beginning back in 1991.

Hybrid discrete ordinates and characteristics method for solving the linear Boltzmann equation

NASA Astrophysics Data System (ADS)

Yi, Ce

With the ability of computer hardware and software increasing rapidly, deterministic methods to solve the linear Boltzmann equation (LBE) have attracted some attention for computational applications in both the nuclear engineering and medical physics fields. Among various deterministic methods, the discrete ordinates method (SN) and the method of characteristics (MOC) are two of the most widely used methods. The SN method is the traditional approach to solve the LBE for its stability and efficiency. While the MOC has some advantages in treating complicated geometries. However, in 3-D problems requiring a dense discretization grid in phase space (i.e., a large number of spatial meshes, directions, or energy groups), both methods could suffer from the need for large amounts of memory and computation time. In our study, we developed a new hybrid algorithm by combing the two methods into one code, TITAN. The hybrid approach is specifically designed for application to problems containing low scattering regions. A new serial 3-D time-independent transport code has been developed. Under the hybrid approach, the preferred method can be applied in different regions (blocks) within the same problem model. Since the characteristics method is numerically more efficient in low scattering media, the hybrid approach uses a block-oriented characteristics solver in low scattering regions, and a block-oriented SN solver in the remainder of the physical model. In the TITAN code, a physical problem model is divided into a number of coarse meshes (blocks) in Cartesian geometry. Either the characteristics solver or the SN solver can be chosen to solve the LBE within a coarse mesh. A coarse mesh can be filled with fine meshes or characteristic rays depending on the solver assigned to the coarse mesh. Furthermore, with its object-oriented programming paradigm and layered code structure, TITAN allows different individual spatial meshing schemes and angular quadrature sets for each coarse mesh. Two quadrature types (level-symmetric and Legendre-Chebyshev quadrature) along with the ordinate splitting techniques (rectangular splitting and PN-TN splitting) are implemented. In the S N solver, we apply a memory-efficient 'front-line' style paradigm to handle the fine mesh interface fluxes. In the characteristics solver, we have developed a novel 'backward' ray-tracing approach, in which a bi-linear interpolation procedure is used on the incoming boundaries of a coarse mesh. A CPU-efficient scattering kernel is shared in both solvers within the source iteration scheme. Angular and spatial projection techniques are developed to transfer the angular fluxes on the interfaces of coarse meshes with different discretization grids. The performance of the hybrid algorithm is tested in a number of benchmark problems in both nuclear engineering and medical physics fields. Among them are the Kobayashi benchmark problems and a computational tomography (CT) device model. We also developed an extra sweep procedure with the fictitious quadrature technique to calculate angular fluxes along directions of interest. The technique is applied in a single photon emission computed tomography (SPECT) phantom model to simulate the SPECT projection images. The accuracy and efficiency of the TITAN code are demonstrated in these benchmarks along with its scalability. A modified version of the characteristics solver is integrated in the PENTRAN code and tested within the parallel engine of PENTRAN. The limitations on the hybrid algorithm are also studied.

Plans and Example Results for the 2nd AIAA Aeroelastic Prediction Workshop

NASA Technical Reports Server (NTRS)

Heeg, Jennifer; Chwalowski, Pawel; Schuster, David M.; Raveh, Daniella; Jirasek, Adam; Dalenbring, Mats

2015-01-01

This paper summarizes the plans for the second AIAA Aeroelastic Prediction Workshop. The workshop is designed to assess the state-of-the-art of computational methods for predicting unsteady flow fields and aeroelastic response. The goals are to provide an impartial forum to evaluate the effectiveness of existing computer codes and modeling techniques, and to identify computational and experimental areas needing additional research and development. This paper provides guidelines and instructions for participants including the computational aerodynamic model, the structural dynamic properties, the experimental comparison data and the expected output data from simulations. The Benchmark Supercritical Wing (BSCW) has been chosen as the configuration for this workshop. The analyses to be performed will include aeroelastic flutter solutions of the wing mounted on a pitch-and-plunge apparatus.

Benchmarking Data Sets for the Evaluation of Virtual Ligand Screening Methods: Review and Perspectives.

PubMed

Lagarde, Nathalie; Zagury, Jean-François; Montes, Matthieu

2015-07-27

Virtual screening methods are commonly used nowadays in drug discovery processes. However, to ensure their reliability, they have to be carefully evaluated. The evaluation of these methods is often realized in a retrospective way, notably by studying the enrichment of benchmarking data sets. To this purpose, numerous benchmarking data sets were developed over the years, and the resulting improvements led to the availability of high quality benchmarking data sets. However, some points still have to be considered in the selection of the active compounds, decoys, and protein structures to obtain optimal benchmarking data sets.

Towards a physical interpretation of the entropic lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Malaspinas, Orestis; Deville, Michel; Chopard, Bastien

2008-12-01

The entropic lattice Boltzmann method (ELBM) is one among several different versions of the lattice Boltzmann method for the simulation of hydrodynamics. The collision term of the ELBM is characterized by a nonincreasing H function, guaranteed by a variable relaxation time. We propose here an analysis of the ELBM using the Chapman-Enskog expansion. We show that it can be interpreted as some kind of subgrid model, where viscosity correction scales like the strain rate tensor. We confirm our analytical results by the numerical computations of the relaxation time modifications on the two-dimensional dipole-wall interaction benchmark.

Documentation of probabilistic fracture mechanics codes used for reactor pressure vessels subjected to pressurized thermal shock loading: Parts 1 and 2. Final report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Balkey, K.; Witt, F.J.; Bishop, B.A.

1995-06-01

Significant attention has been focused on the issue of reactor vessel pressurized thermal shock (PTS) for many years. Pressurized thermal shock transient events are characterized by a rapid cooldown at potentially high pressure levels that could lead to a reactor vessel integrity concern for some pressurized water reactors. As a result of regulatory and industry efforts in the early 1980`s, a probabilistic risk assessment methodology has been established to address this concern. Probabilistic fracture mechanics analyses are performed as part of this methodology to determine conditional probability of significant flaw extension for given pressurized thermal shock events. While recent industrymore » efforts are underway to benchmark probabilistic fracture mechanics computer codes that are currently used by the nuclear industry, Part I of this report describes the comparison of two independent computer codes used at the time of the development of the original U.S. Nuclear Regulatory Commission (NRC) pressurized thermal shock rule. The work that was originally performed in 1982 and 1983 to compare the U.S. NRC - VISA and Westinghouse (W) - PFM computer codes has been documented and is provided in Part I of this report. Part II of this report describes the results of more recent industry efforts to benchmark PFM computer codes used by the nuclear industry. This study was conducted as part of the USNRC-EPRI Coordinated Research Program for reviewing the technical basis for pressurized thermal shock (PTS) analyses of the reactor pressure vessel. The work focused on the probabilistic fracture mechanics (PFM) analysis codes and methods used to perform the PTS calculations. An in-depth review of the methodologies was performed to verify the accuracy and adequacy of the various different codes. The review was structured around a series of benchmark sample problems to provide a specific context for discussion and examination of the fracture mechanics methodology.« less

Benchmarking and Performance Measurement.

ERIC Educational Resources Information Center

Town, J. Stephen

This paper defines benchmarking and its relationship to quality management, describes a project which applied the technique in a library context, and explores the relationship between performance measurement and benchmarking. Numerous benchmarking methods contain similar elements: deciding what to benchmark; identifying partners; gathering…

Uncertainty Quantification Techniques of SCALE/TSUNAMI

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rearden, Bradley T; Mueller, Don

2011-01-01

The Standardized Computer Analysis for Licensing Evaluation (SCALE) code system developed at Oak Ridge National Laboratory (ORNL) includes Tools for Sensitivity and Uncertainty Analysis Methodology Implementation (TSUNAMI). The TSUNAMI code suite can quantify the predicted change in system responses, such as k{sub eff}, reactivity differences, or ratios of fluxes or reaction rates, due to changes in the energy-dependent, nuclide-reaction-specific cross-section data. Where uncertainties in the neutron cross-section data are available, the sensitivity of the system to the cross-section data can be applied to propagate the uncertainties in the cross-section data to an uncertainty in the system response. Uncertainty quantification ismore » useful for identifying potential sources of computational biases and highlighting parameters important to code validation. Traditional validation techniques often examine one or more average physical parameters to characterize a system and identify applicable benchmark experiments. However, with TSUNAMI correlation coefficients are developed by propagating the uncertainties in neutron cross-section data to uncertainties in the computed responses for experiments and safety applications through sensitivity coefficients. The bias in the experiments, as a function of their correlation coefficient with the intended application, is extrapolated to predict the bias and bias uncertainty in the application through trending analysis or generalized linear least squares techniques, often referred to as 'data adjustment.' Even with advanced tools to identify benchmark experiments, analysts occasionally find that the application models include some feature or material for which adequately similar benchmark experiments do not exist to support validation. For example, a criticality safety analyst may want to take credit for the presence of fission products in spent nuclear fuel. In such cases, analysts sometimes rely on 'expert judgment' to select an additional administrative margin to account for gap in the validation data or to conclude that the impact on the calculated bias and bias uncertainty is negligible. As a result of advances in computer programs and the evolution of cross-section covariance data, analysts can use the sensitivity and uncertainty analysis tools in the TSUNAMI codes to estimate the potential impact on the application-specific bias and bias uncertainty resulting from nuclides not represented in available benchmark experiments. This paper presents the application of methods described in a companion paper.« less

Hierarchical Kohonenen net for anomaly detection in network security.

PubMed

Sarasamma, Suseela T; Zhu, Qiuming A; Huff, Julie

2005-04-01

A novel multilevel hierarchical Kohonen Net (K-Map) for an intrusion detection system is presented. Each level of the hierarchical map is modeled as a simple winner-take-all K-Map. One significant advantage of this multilevel hierarchical K-Map is its computational efficiency. Unlike other statistical anomaly detection methods such as nearest neighbor approach, K-means clustering or probabilistic analysis that employ distance computation in the feature space to identify the outliers, our approach does not involve costly point-to-point computation in organizing the data into clusters. Another advantage is the reduced network size. We use the classification capability of the K-Map on selected dimensions of data set in detecting anomalies. Randomly selected subsets that contain both attacks and normal records from the KDD Cup 1999 benchmark data are used to train the hierarchical net. We use a confidence measure to label the clusters. Then we use the test set from the same KDD Cup 1999 benchmark to test the hierarchical net. We show that a hierarchical K-Map in which each layer operates on a small subset of the feature space is superior to a single-layer K-Map operating on the whole feature space in detecting a variety of attacks in terms of detection rate as well as false positive rate.

A computationally simple model for determining the time dependent spectral neutron flux in a nuclear reactor core

NASA Astrophysics Data System (ADS)

Schneider, E. A.; Deinert, M. R.; Cady, K. B.

2006-10-01

The balance of isotopes in a nuclear reactor core is key to understanding the overall performance of a given fuel cycle. This balance is in turn most strongly affected by the time and energy-dependent neutron flux. While many large and involved computer packages exist for determining this spectrum, a simplified approach amenable to rapid computation is missing from the literature. We present such a model, which accepts as inputs the fuel element/moderator geometry and composition, reactor geometry, fuel residence time and target burnup and we compare it to OECD/NEA benchmarks for homogeneous MOX and UOX LWR cores. Collision probability approximations to the neutron transport equation are used to decouple the spatial and energy variables. The lethargy dependent neutron flux, governed by coupled integral equations for the fuel and moderator/coolant regions is treated by multigroup thermalization methods, and the transport of neutrons through space is modeled by fuel to moderator transport and escape probabilities. Reactivity control is achieved through use of a burnable poison or adjustable control medium. The model calculates the buildup of 24 actinides, as well as fission products, along with the lethargy dependent neutron flux and the results of several simulations are compared with benchmarked standards.

The Isprs Benchmark on Indoor Modelling

NASA Astrophysics Data System (ADS)

Khoshelham, K.; Díaz Vilariño, L.; Peter, M.; Kang, Z.; Acharya, D.

2017-09-01

Automated generation of 3D indoor models from point cloud data has been a topic of intensive research in recent years. While results on various datasets have been reported in literature, a comparison of the performance of different methods has not been possible due to the lack of benchmark datasets and a common evaluation framework. The ISPRS benchmark on indoor modelling aims to address this issue by providing a public benchmark dataset and an evaluation framework for performance comparison of indoor modelling methods. In this paper, we present the benchmark dataset comprising several point clouds of indoor environments captured by different sensors. We also discuss the evaluation and comparison of indoor modelling methods based on manually created reference models and appropriate quality evaluation criteria. The benchmark dataset is available for download at: http://www2.isprs.org/commissions/comm4/wg5/benchmark-on-indoor-modelling.html.

Self-consistent continuum solvation for optical absorption of complex molecular systems in solution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Timrov, Iurii; Biancardi, Alessandro; Andreussi, Oliviero

2015-01-21

We introduce a new method to compute the optical absorption spectra of complex molecular systems in solution, based on the Liouville approach to time-dependent density-functional perturbation theory and the revised self-consistent continuum solvation model. The former allows one to obtain the absorption spectrum over a whole wide frequency range, using a recently proposed Lanczos-based technique, or selected excitation energies, using the Casida equation, without having to ever compute any unoccupied molecular orbitals. The latter is conceptually similar to the polarizable continuum model and offers the further advantages of allowing an easy computation of atomic forces via the Hellmann-Feynman theorem andmore » a ready implementation in periodic-boundary conditions. The new method has been implemented using pseudopotentials and plane-wave basis sets, benchmarked against polarizable continuum model calculations on 4-aminophthalimide, alizarin, and cyanin and made available through the QUANTUM ESPRESSO distribution of open-source codes.« less

Predictive wind turbine simulation with an adaptive lattice Boltzmann method for moving boundaries

NASA Astrophysics Data System (ADS)

Deiterding, Ralf; Wood, Stephen L.

2016-09-01

Operating horizontal axis wind turbines create large-scale turbulent wake structures that affect the power output of downwind turbines considerably. The computational prediction of this phenomenon is challenging as efficient low dissipation schemes are necessary that represent the vorticity production by the moving structures accurately and that are able to transport wakes without significant artificial decay over distances of several rotor diameters. We have developed a parallel adaptive lattice Boltzmann method for large eddy simulation of turbulent weakly compressible flows with embedded moving structures that considers these requirements rather naturally and enables first principle simulations of wake-turbine interaction phenomena at reasonable computational costs. The paper describes the employed computational techniques and presents validation simulations for the Mexnext benchmark experiments as well as simulations of the wake propagation in the Scaled Wind Farm Technology (SWIFT) array consisting of three Vestas V27 turbines in triangular arrangement.

Finite volume model for two-dimensional shallow environmental flow

USGS Publications Warehouse

Simoes, F.J.M.

2011-01-01

This paper presents the development of a two-dimensional, depth integrated, unsteady, free-surface model based on the shallow water equations. The development was motivated by the desire of balancing computational efficiency and accuracy by selective and conjunctive use of different numerical techniques. The base framework of the discrete model uses Godunov methods on unstructured triangular grids, but the solution technique emphasizes the use of a high-resolution Riemann solver where needed, switching to a simpler and computationally more efficient upwind finite volume technique in the smooth regions of the flow. Explicit time marching is accomplished with strong stability preserving Runge-Kutta methods, with additional acceleration techniques for steady-state computations. A simplified mass-preserving algorithm is used to deal with wet/dry fronts. Application of the model is made to several benchmark cases that show the interplay of the diverse solution techniques.

Validation of light water reactor calculation methods and JEF-1-based data libraries by TRX and BAPL critical experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Paratte, J.M.; Pelloni, S.; Grimm, P.

1991-04-01

This paper analyzes the capability of various code systems and JEF-1-based nuclear data libraries to compute light water reactor lattices by comparing calculations with results from thermal reactor benchmark experiments TRX and BAPL and with previously published values. With the JEF-1 evaluation, eigenvalues are generally well predicted within 8 mk (1 mk = 0.001) or less by all code systems, and all methods give reasonable results for the measured reaction rate ratios within, or not too far from, the experimental uncertainty.

Electron-helium S-wave model benchmark calculations. I. Single ionization and single excitation

NASA Astrophysics Data System (ADS)

Bartlett, Philip L.; Stelbovics, Andris T.

2010-02-01

A full four-body implementation of the propagating exterior complex scaling (PECS) method [J. Phys. B 37, L69 (2004)] is developed and applied to the electron-impact of helium in an S-wave model. Time-independent solutions to the Schrödinger equation are found numerically in coordinate space over a wide range of energies and used to evaluate total and differential cross sections for a complete set of three- and four-body processes with benchmark precision. With this model we demonstrate the suitability of the PECS method for the complete solution of the full electron-helium system. Here we detail the theoretical and computational development of the four-body PECS method and present results for three-body channels: single excitation and single ionization. Four-body cross sections are presented in the sequel to this article [Phys. Rev. A 81, 022716 (2010)]. The calculations reveal structure in the total and energy-differential single-ionization cross sections for excited-state targets that is due to interference from autoionization channels and is evident over a wide range of incident electron energies.

Benchmarking singlet and triplet excitation energies of molecular semiconductors for singlet fission: Tuning the amount of HF exchange and adjusting local correlation to obtain accurate functionals for singlet-triplet gaps

NASA Astrophysics Data System (ADS)

Brückner, Charlotte; Engels, Bernd

2017-01-01

Vertical and adiabatic singlet and triplet excitation energies of molecular p-type semiconductors calculated with various DFT functionals and wave-function based approaches are benchmarked against MS-CASPT2/cc-pVTZ reference values. A special focus lies on the singlet-triplet gaps that are very important in the process of singlet fission. Singlet fission has the potential to boost device efficiencies of organic solar cells, but the scope of existing singlet-fission compounds is still limited. A computational prescreening of candidate molecules could enlarge it; yet it requires efficient methods accurately predicting singlet and triplet excitation energies. Different DFT formulations (Tamm-Dancoff approximation, linear response time-dependent DFT, Δ-SCF) and spin scaling schemes along with several ab initio methods (CC2, ADC(2)/MP2, CIS(D), CIS) are evaluated. While wave-function based methods yield rather reliable singlet-triplet gaps, many DFT functionals are shown to systematically underestimate triplet excitation energies. To gain insight, the impact of exact exchange and correlation is in detail addressed.

Hierarchical Artificial Bee Colony Algorithm for RFID Network Planning Optimization

PubMed Central

Ma, Lianbo; Chen, Hanning; Hu, Kunyuan; Zhu, Yunlong

2014-01-01

This paper presents a novel optimization algorithm, namely, hierarchical artificial bee colony optimization, called HABC, to tackle the radio frequency identification network planning (RNP) problem. In the proposed multilevel model, the higher-level species can be aggregated by the subpopulations from lower level. In the bottom level, each subpopulation employing the canonical ABC method searches the part-dimensional optimum in parallel, which can be constructed into a complete solution for the upper level. At the same time, the comprehensive learning method with crossover and mutation operators is applied to enhance the global search ability between species. Experiments are conducted on a set of 10 benchmark optimization problems. The results demonstrate that the proposed HABC obtains remarkable performance on most chosen benchmark functions when compared to several successful swarm intelligence and evolutionary algorithms. Then HABC is used for solving the real-world RNP problem on two instances with different scales. Simulation results show that the proposed algorithm is superior for solving RNP, in terms of optimization accuracy and computation robustness. PMID:24592200

Hierarchical artificial bee colony algorithm for RFID network planning optimization.

PubMed

Ma, Lianbo; Chen, Hanning; Hu, Kunyuan; Zhu, Yunlong

2014-01-01

This paper presents a novel optimization algorithm, namely, hierarchical artificial bee colony optimization, called HABC, to tackle the radio frequency identification network planning (RNP) problem. In the proposed multilevel model, the higher-level species can be aggregated by the subpopulations from lower level. In the bottom level, each subpopulation employing the canonical ABC method searches the part-dimensional optimum in parallel, which can be constructed into a complete solution for the upper level. At the same time, the comprehensive learning method with crossover and mutation operators is applied to enhance the global search ability between species. Experiments are conducted on a set of 10 benchmark optimization problems. The results demonstrate that the proposed HABC obtains remarkable performance on most chosen benchmark functions when compared to several successful swarm intelligence and evolutionary algorithms. Then HABC is used for solving the real-world RNP problem on two instances with different scales. Simulation results show that the proposed algorithm is superior for solving RNP, in terms of optimization accuracy and computation robustness.

The High-Resolution Wave-Propagation Method Applied to Meso- and Micro-Scale Flows

NASA Technical Reports Server (NTRS)

Ahmad, Nashat N.; Proctor, Fred H.

2012-01-01

The high-resolution wave-propagation method for computing the nonhydrostatic atmospheric flows on meso- and micro-scales is described. The design and implementation of the Riemann solver used for computing the Godunov fluxes is discussed in detail. The method uses a flux-based wave decomposition in which the flux differences are written directly as the linear combination of the right eigenvectors of the hyperbolic system. The two advantages of the technique are: 1) the need for an explicit definition of the Roe matrix is eliminated and, 2) the inclusion of source term due to gravity does not result in discretization errors. The resulting flow solver is conservative and able to resolve regions of large gradients without introducing dispersion errors. The methodology is validated against exact analytical solutions and benchmark cases for non-hydrostatic atmospheric flows.

The KMAT: Benchmarking Knowledge Management.

ERIC Educational Resources Information Center

de Jager, Martha

Provides an overview of knowledge management and benchmarking, including the benefits and methods of benchmarking (e.g., competitive, cooperative, collaborative, and internal benchmarking). Arthur Andersen's KMAT (Knowledge Management Assessment Tool) is described. The KMAT is a collaborative benchmarking tool, designed to help organizations make…

Computer-based prediction of mitochondria-targeting peptides.

PubMed

Martelli, Pier Luigi; Savojardo, Castrense; Fariselli, Piero; Tasco, Gianluca; Casadio, Rita

2015-01-01

Computational methods are invaluable when protein sequences, directly derived from genomic data, need functional and structural annotation. Subcellular localization is a feature necessary for understanding the protein role and the compartment where the mature protein is active and very difficult to characterize experimentally. Mitochondrial proteins encoded on the cytosolic ribosomes carry specific patterns in the precursor sequence from where it is possible to recognize a peptide targeting the protein to its final destination. Here we discuss to which extent it is feasible to develop computational methods for detecting mitochondrial targeting peptides in the precursor sequences and benchmark our and other methods on the human mitochondrial proteins endowed with experimentally characterized targeting peptides. Furthermore, we illustrate our newly implemented web server and its usage on the whole human proteome in order to infer mitochondrial targeting peptides, their cleavage sites, and whether the targeting peptide regions contain or not arginine-rich recurrent motifs. By this, we add some other 2,800 human proteins to the 124 ones already experimentally annotated with a mitochondrial targeting peptide.

MS-CASPT2 study of hole transfer in guanine-indole complexes using the generalized Mulliken-Hush method: effective two-state treatment.

PubMed

Butchosa, C; Simon, S; Blancafort, L; Voityuk, A

2012-07-12

Because hole transfer from nucleobases to amino acid residues in DNA-protein complexes can prevent oxidative damage of DNA in living cells, computational modeling of the process is of high interest. We performed MS-CASPT2 calculations of several model structures of π-stacked guanine and indole and derived electron-transfer (ET) parameters for these systems using the generalized Mulliken-Hush (GMH) method. We show that the two-state model commonly applied to treat thermal ET between adjacent donor and acceptor is of limited use for the considered systems because of the small gap between the ground and first excited states in the indole radical cation. The ET parameters obtained within the two-state GMH scheme can deviate significantly from the corresponding matrix elements of the two-state effective Hamiltonian based on the GMH treatment of three adiabatic states. The computed values of diabatic energies and electronic couplings provide benchmarks to assess the performance of less sophisticated computational methods.

Fast and Accurate Circuit Design Automation through Hierarchical Model Switching.

PubMed

Huynh, Linh; Tagkopoulos, Ilias

2015-08-21

In computer-aided biological design, the trifecta of characterized part libraries, accurate models and optimal design parameters is crucial for producing reliable designs. As the number of parts and model complexity increase, however, it becomes exponentially more difficult for any optimization method to search the solution space, hence creating a trade-off that hampers efficient design. To address this issue, we present a hierarchical computer-aided design architecture that uses a two-step approach for biological design. First, a simple model of low computational complexity is used to predict circuit behavior and assess candidate circuit branches through branch-and-bound methods. Then, a complex, nonlinear circuit model is used for a fine-grained search of the reduced solution space, thus achieving more accurate results. Evaluation with a benchmark of 11 circuits and a library of 102 experimental designs with known characterization parameters demonstrates a speed-up of 3 orders of magnitude when compared to other design methods that provide optimality guarantees.

A spectral approach for discrete dislocation dynamics simulations of nanoindentation

NASA Astrophysics Data System (ADS)

Bertin, Nicolas; Glavas, Vedran; Datta, Dibakar; Cai, Wei

2018-07-01

We present a spectral approach to perform nanoindentation simulations using three-dimensional nodal discrete dislocation dynamics. The method relies on a two step approach. First, the contact problem between an indenter of arbitrary shape and an isotropic elastic half-space is solved using a spectral iterative algorithm, and the contact pressure is fully determined on the half-space surface. The contact pressure is then used as a boundary condition of the spectral solver to determine the resulting stress field produced in the simulation volume. In both stages, the mechanical fields are decomposed into Fourier modes and are efficiently computed using fast Fourier transforms. To further improve the computational efficiency, the method is coupled with a subcycling integrator and a special approach is devised to approximate the displacement field associated with surface steps. As a benchmark, the method is used to compute the response of an elastic half-space using different types of indenter. An example of a dislocation dynamics nanoindentation simulation with complex initial microstructure is presented.

Spectral Element Method for the Simulation of Unsteady Compressible Flows

NASA Technical Reports Server (NTRS)

Diosady, Laslo Tibor; Murman, Scott M.

2013-01-01

This work uses a discontinuous-Galerkin spectral-element method (DGSEM) to solve the compressible Navier-Stokes equations [1{3]. The inviscid ux is computed using the approximate Riemann solver of Roe [4]. The viscous fluxes are computed using the second form of Bassi and Rebay (BR2) [5] in a manner consistent with the spectral-element approximation. The method of lines with the classical 4th-order explicit Runge-Kutta scheme is used for time integration. Results for polynomial orders up to p = 15 (16th order) are presented. The code is parallelized using the Message Passing Interface (MPI). The computations presented in this work are performed using the Sandy Bridge nodes of the NASA Pleiades supercomputer at NASA Ames Research Center. Each Sandy Bridge node consists of 2 eight-core Intel Xeon E5-2670 processors with a clock speed of 2.6Ghz and 2GB per core memory. On a Sandy Bridge node the Tau Benchmark [6] runs in a time of 7.6s.

Numerical Solution of Optimal Control Problem under SPDE Constraints

DTIC Science & Technology

2011-10-14

Faure and Sobol sequences are used to evaluate high dimensional integrals, and the errors in the numerical results for over 30 dimensions become quite...sequence; right: 1000 points of dimension 26 and 27 projection for optimal Kronecker sequence. benchmark Faure and Sobol methods. 2.2 High order...J. Goodman and J. O’Rourke, Handbook of discrete and computational geome- try, CRC Press, Inc., (2004). [5] S. Joe and F. Kuo, Constructing Sobol

Computational Nuclear Physics and Post Hartree-Fock Methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lietz, Justin; Sam, Novario; Hjorth-Jensen, M.

We present a computational approach to infinite nuclear matter employing Hartree-Fock theory, many-body perturbation theory and coupled cluster theory. These lectures are closely linked with those of chapters 9, 10 and 11 and serve as input for the correlation functions employed in Monte Carlo calculations in chapter 9, the in-medium similarity renormalization group theory of dense fermionic systems of chapter 10 and the Green's function approach in chapter 11. We provide extensive code examples and benchmark calculations, allowing thereby an eventual reader to start writing her/his own codes. We start with an object-oriented serial code and end with discussions onmore » strategies for porting the code to present and planned high-performance computing facilities.« less

Gust Acoustics Computation with a Space-Time CE/SE Parallel 3D Solver

NASA Technical Reports Server (NTRS)

Wang, X. Y.; Himansu, A.; Chang, S. C.; Jorgenson, P. C. E.; Reddy, D. R. (Technical Monitor)

2002-01-01

The benchmark Problem 2 in Category 3 of the Third Computational Aero-Acoustics (CAA) Workshop is solved using the space-time conservation element and solution element (CE/SE) method. This problem concerns the unsteady response of an isolated finite-span swept flat-plate airfoil bounded by two parallel walls to an incident gust. The acoustic field generated by the interaction of the gust with the flat-plate airfoil is computed by solving the 3D (three-dimensional) Euler equations in the time domain using a parallel version of a 3D CE/SE solver. The effect of the gust orientation on the far-field directivity is studied. Numerical solutions are presented and compared with analytical solutions, showing a reasonable agreement.

Space Object Collision Probability via Monte Carlo on the Graphics Processing Unit

NASA Astrophysics Data System (ADS)

Vittaldev, Vivek; Russell, Ryan P.

2017-09-01

Fast and accurate collision probability computations are essential for protecting space assets. Monte Carlo (MC) simulation is the most accurate but computationally intensive method. A Graphics Processing Unit (GPU) is used to parallelize the computation and reduce the overall runtime. Using MC techniques to compute the collision probability is common in literature as the benchmark. An optimized implementation on the GPU, however, is a challenging problem and is the main focus of the current work. The MC simulation takes samples from the uncertainty distributions of the Resident Space Objects (RSOs) at any time during a time window of interest and outputs the separations at closest approach. Therefore, any uncertainty propagation method may be used and the collision probability is automatically computed as a function of RSO collision radii. Integration using a fixed time step and a quartic interpolation after every Runge Kutta step ensures that no close approaches are missed. Two orders of magnitude speedups over a serial CPU implementation are shown, and speedups improve moderately with higher fidelity dynamics. The tool makes the MC approach tractable on a single workstation, and can be used as a final product, or for verifying surrogate and analytical collision probability methods.

A suite of exercises for verifying dynamic earthquake rupture codes

USGS Publications Warehouse

Harris, Ruth A.; Barall, Michael; Aagaard, Brad T.; Ma, Shuo; Roten, Daniel; Olsen, Kim B.; Duan, Benchun; Liu, Dunyu; Luo, Bin; Bai, Kangchen; Ampuero, Jean-Paul; Kaneko, Yoshihiro; Gabriel, Alice-Agnes; Duru, Kenneth; Ulrich, Thomas; Wollherr, Stephanie; Shi, Zheqiang; Dunham, Eric; Bydlon, Sam; Zhang, Zhenguo; Chen, Xiaofei; Somala, Surendra N.; Pelties, Christian; Tago, Josue; Cruz-Atienza, Victor Manuel; Kozdon, Jeremy; Daub, Eric; Aslam, Khurram; Kase, Yuko; Withers, Kyle; Dalguer, Luis

2018-01-01

We describe a set of benchmark exercises that are designed to test if computer codes that simulate dynamic earthquake rupture are working as intended. These types of computer codes are often used to understand how earthquakes operate, and they produce simulation results that include earthquake size, amounts of fault slip, and the patterns of ground shaking and crustal deformation. The benchmark exercises examine a range of features that scientists incorporate in their dynamic earthquake rupture simulations. These include implementations of simple or complex fault geometry, off‐fault rock response to an earthquake, stress conditions, and a variety of formulations for fault friction. Many of the benchmarks were designed to investigate scientific problems at the forefronts of earthquake physics and strong ground motions research. The exercises are freely available on our website for use by the scientific community.

The ADER-DG method for seismic wave propagation and earthquake rupture dynamics

NASA Astrophysics Data System (ADS)

Pelties, Christian; Gabriel, Alice; Ampuero, Jean-Paul; de la Puente, Josep; Käser, Martin

2013-04-01

We will present the Arbitrary high-order DERivatives Discontinuous Galerkin (ADER-DG) method for solving the combined elastodynamic wave propagation and dynamic rupture problem. The ADER-DG method enables high-order accuracy in space and time while being implemented on unstructured tetrahedral meshes. A tetrahedral element discretization provides rapid and automatized mesh generation as well as geometrical flexibility. Features as mesh coarsening and local time stepping schemes can be applied to reduce computational efforts without introducing numerical artifacts. The method is well suited for parallelization and large scale high-performance computing since only directly neighboring elements exchange information via numerical fluxes. The concept of fluxes is a key ingredient of the numerical scheme as it governs the numerical dispersion and diffusion properties and allows to accommodate for boundary conditions, empirical friction laws of dynamic rupture processes, or the combination of different element types and non-conforming mesh transitions. After introducing fault dynamics into the ADER-DG framework, we will demonstrate its specific advantages in benchmarking test scenarios provided by the SCEC/USGS Spontaneous Rupture Code Verification Exercise. An important result of the benchmark is that the ADER-DG method avoids spurious high-frequency contributions in the slip rate spectra and therefore does not require artificial Kelvin-Voigt damping, filtering or other modifications of the produced synthetic seismograms. To demonstrate the capabilities of the proposed scheme we simulate an earthquake scenario, inspired by the 1992 Landers earthquake, that includes branching and curved fault segments. Furthermore, topography is respected in the discretized model to capture the surface waves correctly. The advanced geometrical flexibility combined with an enhanced accuracy will make the ADER-DG method a useful tool to study earthquake dynamics on complex fault systems in realistic rheologies.

Computation of elementary modes: a unifying framework and the new binary approach

PubMed Central

Gagneur, Julien; Klamt, Steffen

2004-01-01

Background Metabolic pathway analysis has been recognized as a central approach to the structural analysis of metabolic networks. The concept of elementary (flux) modes provides a rigorous formalism to describe and assess pathways and has proven to be valuable for many applications. However, computing elementary modes is a hard computational task. In recent years we assisted in a multiplication of algorithms dedicated to it. We require a summarizing point of view and a continued improvement of the current methods. Results We show that computing the set of elementary modes is equivalent to computing the set of extreme rays of a convex cone. This standard mathematical representation provides a unified framework that encompasses the most prominent algorithmic methods that compute elementary modes and allows a clear comparison between them. Taking lessons from this benchmark, we here introduce a new method, the binary approach, which computes the elementary modes as binary patterns of participating reactions from which the respective stoichiometric coefficients can be computed in a post-processing step. We implemented the binary approach in FluxAnalyzer 5.1, a software that is free for academics. The binary approach decreases the memory demand up to 96% without loss of speed giving the most efficient method available for computing elementary modes to date. Conclusions The equivalence between elementary modes and extreme ray computations offers opportunities for employing tools from polyhedral computation for metabolic pathway analysis. The new binary approach introduced herein was derived from this general theoretical framework and facilitates the computation of elementary modes in considerably larger networks. PMID:15527509

Solving the Coupled System Improves Computational Efficiency of the Bidomain Equations

PubMed Central

Southern, James A.; Plank, Gernot; Vigmond, Edward J.; Whiteley, Jonathan P.

2017-01-01

The bidomain equations are frequently used to model the propagation of cardiac action potentials across cardiac tissue. At the whole organ level the size of the computational mesh required makes their solution a significant computational challenge. As the accuracy of the numerical solution cannot be compromised, efficiency of the solution technique is important to ensure that the results of the simulation can be obtained in a reasonable time whilst still encapsulating the complexities of the system. In an attempt to increase efficiency of the solver, the bidomain equations are often decoupled into one parabolic equation that is computationally very cheap to solve and an elliptic equation that is much more expensive to solve. In this study the performance of this uncoupled solution method is compared with an alternative strategy in which the bidomain equations are solved as a coupled system. This seems counter-intuitive as the alternative method requires the solution of a much larger linear system at each time step. However, in tests on two 3-D rabbit ventricle benchmarks it is shown that the coupled method is up to 80% faster than the conventional uncoupled method — and that parallel performance is better for the larger coupled problem. PMID:19457741

Learning-based computing techniques in geoid modeling for precise height transformation

NASA Astrophysics Data System (ADS)

Erol, B.; Erol, S.

2013-03-01

Precise determination of local geoid is of particular importance for establishing height control in geodetic GNSS applications, since the classical leveling technique is too laborious. A geoid model can be accurately obtained employing properly distributed benchmarks having GNSS and leveling observations using an appropriate computing algorithm. Besides the classical multivariable polynomial regression equations (MPRE), this study attempts an evaluation of learning based computing algorithms: artificial neural networks (ANNs), adaptive network-based fuzzy inference system (ANFIS) and especially the wavelet neural networks (WNNs) approach in geoid surface approximation. These algorithms were developed parallel to advances in computer technologies and recently have been used for solving complex nonlinear problems of many applications. However, they are rather new in dealing with precise modeling problem of the Earth gravity field. In the scope of the study, these methods were applied to Istanbul GPS Triangulation Network data. The performances of the methods were assessed considering the validation results of the geoid models at the observation points. In conclusion the ANFIS and WNN revealed higher prediction accuracies compared to ANN and MPRE methods. Beside the prediction capabilities, these methods were also compared and discussed from the practical point of view in conclusions.

Approximate l-fold cross-validation with Least Squares SVM and Kernel Ridge Regression

DOE Office of Scientific and Technical Information (OSTI.GOV)

Edwards, Richard E; Zhang, Hao; Parker, Lynne Edwards

2013-01-01

Kernel methods have difficulties scaling to large modern data sets. The scalability issues are based on computational and memory requirements for working with a large matrix. These requirements have been addressed over the years by using low-rank kernel approximations or by improving the solvers scalability. However, Least Squares Support VectorMachines (LS-SVM), a popular SVM variant, and Kernel Ridge Regression still have several scalability issues. In particular, the O(n^3) computational complexity for solving a single model, and the overall computational complexity associated with tuning hyperparameters are still major problems. We address these problems by introducing an O(n log n) approximate l-foldmore » cross-validation method that uses a multi-level circulant matrix to approximate the kernel. In addition, we prove our algorithm s computational complexity and present empirical runtimes on data sets with approximately 1 million data points. We also validate our approximate method s effectiveness at selecting hyperparameters on real world and standard benchmark data sets. Lastly, we provide experimental results on using a multi-level circulant kernel approximation to solve LS-SVM problems with hyperparameters selected using our method.« less

A coarse-grid projection method for accelerating incompressible flow computations

NASA Astrophysics Data System (ADS)

San, Omer; Staples, Anne

2011-11-01

We present a coarse-grid projection (CGP) algorithm for accelerating incompressible flow computations, which is applicable to methods involving Poisson equations as incompressibility constraints. CGP methodology is a modular approach that facilitates data transfer with simple interpolations and uses black-box solvers for the Poisson and advection-diffusion equations in the flow solver. Here, we investigate a particular CGP method for the vorticity-stream function formulation that uses the full weighting operation for mapping from fine to coarse grids, the third-order Runge-Kutta method for time stepping, and finite differences for the spatial discretization. After solving the Poisson equation on a coarsened grid, bilinear interpolation is used to obtain the fine data for consequent time stepping on the full grid. We compute several benchmark flows: the Taylor-Green vortex, a vortex pair merging, a double shear layer, decaying turbulence and the Taylor-Green vortex on a distorted grid. In all cases we use either FFT-based or V-cycle multigrid linear-cost Poisson solvers. Reducing the number of degrees of freedom of the Poisson solver by powers of two accelerates these computations while, for the first level of coarsening, retaining the same level of accuracy in the fine resolution vorticity field.

BioPreDyn-bench: a suite of benchmark problems for dynamic modelling in systems biology.

PubMed

Villaverde, Alejandro F; Henriques, David; Smallbone, Kieran; Bongard, Sophia; Schmid, Joachim; Cicin-Sain, Damjan; Crombach, Anton; Saez-Rodriguez, Julio; Mauch, Klaus; Balsa-Canto, Eva; Mendes, Pedro; Jaeger, Johannes; Banga, Julio R

2015-02-20

Dynamic modelling is one of the cornerstones of systems biology. Many research efforts are currently being invested in the development and exploitation of large-scale kinetic models. The associated problems of parameter estimation (model calibration) and optimal experimental design are particularly challenging. The community has already developed many methods and software packages which aim to facilitate these tasks. However, there is a lack of suitable benchmark problems which allow a fair and systematic evaluation and comparison of these contributions. Here we present BioPreDyn-bench, a set of challenging parameter estimation problems which aspire to serve as reference test cases in this area. This set comprises six problems including medium and large-scale kinetic models of the bacterium E. coli, baker's yeast S. cerevisiae, the vinegar fly D. melanogaster, Chinese Hamster Ovary cells, and a generic signal transduction network. The level of description includes metabolism, transcription, signal transduction, and development. For each problem we provide (i) a basic description and formulation, (ii) implementations ready-to-run in several formats, (iii) computational results obtained with specific solvers, (iv) a basic analysis and interpretation. This suite of benchmark problems can be readily used to evaluate and compare parameter estimation methods. Further, it can also be used to build test problems for sensitivity and identifiability analysis, model reduction and optimal experimental design methods. The suite, including codes and documentation, can be freely downloaded from the BioPreDyn-bench website, https://sites.google.com/site/biopredynbenchmarks/ .

Processor Emulator with Benchmark Applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lloyd, G. Scott; Pearce, Roger; Gokhale, Maya

2015-11-13

A processor emulator and a suite of benchmark applications have been developed to assist in characterizing the performance of data-centric workloads on current and future computer architectures. Some of the applications have been collected from other open source projects. For more details on the emulator and an example of its usage, see reference [1].

First benchmark of the Unstructured Grid Adaptation Working Group

NASA Technical Reports Server (NTRS)

Ibanez, Daniel; Barral, Nicolas; Krakos, Joshua; Loseille, Adrien; Michal, Todd; Park, Mike

2017-01-01

Unstructured grid adaptation is a technology that holds the potential to improve the automation and accuracy of computational fluid dynamics and other computational disciplines. Difficulty producing the highly anisotropic elements necessary for simulation on complex curved geometries that satisfies a resolution request has limited this technology's widespread adoption. The Unstructured Grid Adaptation Working Group is an open gathering of researchers working on adapting simplicial meshes to conform to a metric field. Current members span a wide range of institutions including academia, industry, and national laboratories. The purpose of this group is to create a common basis for understanding and improving mesh adaptation. We present our first major contribution: a common set of benchmark cases, including input meshes and analytic metric specifications, that are publicly available to be used for evaluating any mesh adaptation code. We also present the results of several existing codes on these benchmark cases, to illustrate their utility in identifying key challenges common to all codes and important differences between available codes. Future directions are defined to expand this benchmark to mature the technology necessary to impact practical simulation workflows.

Verification and benchmark testing of the NUFT computer code

NASA Astrophysics Data System (ADS)

Lee, K. H.; Nitao, J. J.; Kulshrestha, A.

1993-10-01

This interim report presents results of work completed in the ongoing verification and benchmark testing of the NUFT (Nonisothermal Unsaturated-saturated Flow and Transport) computer code. NUFT is a suite of multiphase, multicomponent models for numerical solution of thermal and isothermal flow and transport in porous media, with application to subsurface contaminant transport problems. The code simulates the coupled transport of heat, fluids, and chemical components, including volatile organic compounds. Grid systems may be cartesian or cylindrical, with one-, two-, or fully three-dimensional configurations possible. In this initial phase of testing, the NUFT code was used to solve seven one-dimensional unsaturated flow and heat transfer problems. Three verification and four benchmarking problems were solved. In the verification testing, excellent agreement was observed between NUFT results and the analytical or quasianalytical solutions. In the benchmark testing, results of code intercomparison were very satisfactory. From these testing results, it is concluded that the NUFT code is ready for application to field and laboratory problems similar to those addressed here. Multidimensional problems, including those dealing with chemical transport, will be addressed in a subsequent report.

Optimization of a solid-state electron spin qubit using Gate Set Tomography

DOE PAGES

Dehollain, Juan P.; Muhonen, Juha T.; Blume-Kohout, Robin J.; ...

2016-10-13

Here, state of the art qubit systems are reaching the gate fidelities required for scalable quantum computation architectures. Further improvements in the fidelity of quantum gates demands characterization and benchmarking protocols that are efficient, reliable and extremely accurate. Ideally, a benchmarking protocol should also provide information on how to rectify residual errors. Gate Set Tomography (GST) is one such protocol designed to give detailed characterization of as-built qubits. We implemented GST on a high-fidelity electron-spin qubit confined by a single 31P atom in 28Si. The results reveal systematic errors that a randomized benchmarking analysis could measure but not identify, whereasmore » GST indicated the need for improved calibration of the length of the control pulses. After introducing this modification, we measured a new benchmark average gate fidelity of 99.942(8)%, an improvement on the previous value of 99.90(2)%. Furthermore, GST revealed high levels of non-Markovian noise in the system, which will need to be understood and addressed when the qubit is used within a fault-tolerant quantum computation scheme.« less

Issues in benchmarking human reliability analysis methods : a literature review.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lois, Erasmia; Forester, John Alan; Tran, Tuan Q.

There is a diversity of human reliability analysis (HRA) methods available for use in assessing human performance within probabilistic risk assessment (PRA). Due to the significant differences in the methods, including the scope, approach, and underlying models, there is a need for an empirical comparison investigating the validity and reliability of the methods. To accomplish this empirical comparison, a benchmarking study is currently underway that compares HRA methods with each other and against operator performance in simulator studies. In order to account for as many effects as possible in the construction of this benchmarking study, a literature review was conducted,more » reviewing past benchmarking studies in the areas of psychology and risk assessment. A number of lessons learned through these studies are presented in order to aid in the design of future HRA benchmarking endeavors.« less

Issues in Benchmarking Human Reliability Analysis Methods: A Literature Review

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ronald L. Boring; Stacey M. L. Hendrickson; John A. Forester

There is a diversity of human reliability analysis (HRA) methods available for use in assessing human performance within probabilistic risk assessments (PRA). Due to the significant differences in the methods, including the scope, approach, and underlying models, there is a need for an empirical comparison investigating the validity and reliability of the methods. To accomplish this empirical comparison, a benchmarking study comparing and evaluating HRA methods in assessing operator performance in simulator experiments is currently underway. In order to account for as many effects as possible in the construction of this benchmarking study, a literature review was conducted, reviewing pastmore » benchmarking studies in the areas of psychology and risk assessment. A number of lessons learned through these studies are presented in order to aid in the design of future HRA benchmarking endeavors.« less

An enhancement of binary particle swarm optimization for gene selection in classifying cancer classes

PubMed Central

2013-01-01

Background Gene expression data could likely be a momentous help in the progress of proficient cancer diagnoses and classification platforms. Lately, many researchers analyze gene expression data using diverse computational intelligence methods, for selecting a small subset of informative genes from the data for cancer classification. Many computational methods face difficulties in selecting small subsets due to the small number of samples compared to the huge number of genes (high-dimension), irrelevant genes, and noisy genes. Methods We propose an enhanced binary particle swarm optimization to perform the selection of small subsets of informative genes which is significant for cancer classification. Particle speed, rule, and modified sigmoid function are introduced in this proposed method to increase the probability of the bits in a particle’s position to be zero. The method was empirically applied to a suite of ten well-known benchmark gene expression data sets. Results The performance of the proposed method proved to be superior to other previous related works, including the conventional version of binary particle swarm optimization (BPSO) in terms of classification accuracy and the number of selected genes. The proposed method also requires lower computational time compared to BPSO. PMID:23617960

A benchmarking method to measure dietary absorption efficiency of chemicals by fish.

PubMed

Xiao, Ruiyang; Adolfsson-Erici, Margaretha; Åkerman, Gun; McLachlan, Michael S; MacLeod, Matthew

2013-12-01

Understanding the dietary absorption efficiency of chemicals in the gastrointestinal tract of fish is important from both a scientific and a regulatory point of view. However, reported fish absorption efficiencies for well-studied chemicals are highly variable. In the present study, the authors developed and exploited an internal chemical benchmarking method that has the potential to reduce uncertainty and variability and, thus, to improve the precision of measurements of fish absorption efficiency. The authors applied the benchmarking method to measure the gross absorption efficiency for 15 chemicals with a wide range of physicochemical properties and structures. They selected 2,2',5,6'-tetrachlorobiphenyl (PCB53) and decabromodiphenyl ethane as absorbable and nonabsorbable benchmarks, respectively. Quantities of chemicals determined in fish were benchmarked to the fraction of PCB53 recovered in fish, and quantities of chemicals determined in feces were benchmarked to the fraction of decabromodiphenyl ethane recovered in feces. The performance of the benchmarking procedure was evaluated based on the recovery of the test chemicals and precision of absorption efficiency from repeated tests. Benchmarking did not improve the precision of the measurements; after benchmarking, however, the median recovery for 15 chemicals was 106%, and variability of recoveries was reduced compared with before benchmarking, suggesting that benchmarking could account for incomplete extraction of chemical in fish and incomplete collection of feces from different tests. © 2013 SETAC.

Benchmark results in the 2D lattice Thirring model with a chemical potential

NASA Astrophysics Data System (ADS)

Ayyar, Venkitesh; Chandrasekharan, Shailesh; Rantaharju, Jarno

2018-03-01

We study the two-dimensional lattice Thirring model in the presence of a fermion chemical potential. Our model is asymptotically free and contains massive fermions that mimic a baryon and light bosons that mimic pions. Hence, it is a useful toy model for QCD, especially since it, too, suffers from a sign problem in the auxiliary field formulation in the presence of a fermion chemical potential. In this work, we formulate the model in both the world line and fermion-bag representations and show that the sign problem can be completely eliminated with open boundary conditions when the fermions are massless. Hence, we are able accurately compute a variety of interesting quantities in the model, and these results could provide benchmarks for other methods that are being developed to solve the sign problem in QCD.

Training Deep Spiking Neural Networks Using Backpropagation.

PubMed

Lee, Jun Haeng; Delbruck, Tobi; Pfeiffer, Michael

2016-01-01

Deep spiking neural networks (SNNs) hold the potential for improving the latency and energy efficiency of deep neural networks through data-driven event-based computation. However, training such networks is difficult due to the non-differentiable nature of spike events. In this paper, we introduce a novel technique, which treats the membrane potentials of spiking neurons as differentiable signals, where discontinuities at spike times are considered as noise. This enables an error backpropagation mechanism for deep SNNs that follows the same principles as in conventional deep networks, but works directly on spike signals and membrane potentials. Compared with previous methods relying on indirect training and conversion, our technique has the potential to capture the statistics of spikes more precisely. We evaluate the proposed framework on artificially generated events from the original MNIST handwritten digit benchmark, and also on the N-MNIST benchmark recorded with an event-based dynamic vision sensor, in which the proposed method reduces the error rate by a factor of more than three compared to the best previous SNN, and also achieves a higher accuracy than a conventional convolutional neural network (CNN) trained and tested on the same data. We demonstrate in the context of the MNIST task that thanks to their event-driven operation, deep SNNs (both fully connected and convolutional) trained with our method achieve accuracy equivalent with conventional neural networks. In the N-MNIST example, equivalent accuracy is achieved with about five times fewer computational operations.

Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions. II. A simplified implementation.

PubMed

Tao, Guohua; Miller, William H

2012-09-28

An efficient time-dependent (TD) Monte Carlo (MC) importance sampling method has recently been developed [G. Tao and W. H. Miller, J. Chem. Phys. 135, 024104 (2011)] for the evaluation of time correlation functions using the semiclassical (SC) initial value representation (IVR) methodology. In this TD-SC-IVR method, the MC sampling uses information from both time-evolved phase points as well as their initial values, and only the "important" trajectories are sampled frequently. Even though the TD-SC-IVR was shown in some benchmark examples to be much more efficient than the traditional time-independent sampling method (which uses only initial conditions), the calculation of the SC prefactor-which is computationally expensive, especially for large systems-is still required for accepted trajectories. In the present work, we present an approximate implementation of the TD-SC-IVR method that is completely prefactor-free; it gives the time correlation function as a classical-like magnitude function multiplied by a phase function. Application of this approach to flux-flux correlation functions (which yield reaction rate constants) for the benchmark H + H(2) system shows very good agreement with exact quantum results. Limitations of the approximate approach are also discussed.

KINETIC-J: A computational kernel for solving the linearized Vlasov equation applied to calculations of the kinetic, configuration space plasma current for time harmonic wave electric fields

NASA Astrophysics Data System (ADS)

Green, David L.; Berry, Lee A.; Simpson, Adam B.; Younkin, Timothy R.

2018-04-01

We present the KINETIC-J code, a computational kernel for evaluating the linearized Vlasov equation with application to calculating the kinetic plasma response (current) to an applied time harmonic wave electric field. This code addresses the need for a configuration space evaluation of the plasma current to enable kinetic full-wave solvers for waves in hot plasmas to move beyond the limitations of the traditional Fourier spectral methods. We benchmark the kernel via comparison with the standard k →-space forms of the hot plasma conductivity tensor.

Porting a Hall MHD Code to a Graphic Processing Unit

NASA Technical Reports Server (NTRS)

Dorelli, John C.

2011-01-01

We present our experience porting a Hall MHD code to a Graphics Processing Unit (GPU). The code is a 2nd order accurate MUSCL-Hancock scheme which makes use of an HLL Riemann solver to compute numerical fluxes and second-order finite differences to compute the Hall contribution to the electric field. The divergence of the magnetic field is controlled with Dedner?s hyperbolic divergence cleaning method. Preliminary benchmark tests indicate a speedup (relative to a single Nehalem core) of 58x for a double precision calculation. We discuss scaling issues which arise when distributing work across multiple GPUs in a CPU-GPU cluster.

A high performance linear equation solver on the VPP500 parallel supercomputer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nakanishi, Makoto; Ina, Hiroshi; Miura, Kenichi

1994-12-31

This paper describes the implementation of two high performance linear equation solvers developed for the Fujitsu VPP500, a distributed memory parallel supercomputer system. The solvers take advantage of the key architectural features of VPP500--(1) scalability for an arbitrary number of processors up to 222 processors, (2) flexible data transfer among processors provided by a crossbar interconnection network, (3) vector processing capability on each processor, and (4) overlapped computation and transfer. The general linear equation solver based on the blocked LU decomposition method achieves 120.0 GFLOPS performance with 100 processors in the LIN-PACK Highly Parallel Computing benchmark.

Validation and Comparison of 2D and 3D Codes for Nearshore Motion of Long Waves Using Benchmark Problems

NASA Astrophysics Data System (ADS)

Velioǧlu, Deniz; Cevdet Yalçıner, Ahmet; Zaytsev, Andrey

2016-04-01

Tsunamis are huge waves with long wave periods and wave lengths that can cause great devastation and loss of life when they strike a coast. The interest in experimental and numerical modeling of tsunami propagation and inundation increased considerably after the 2011 Great East Japan earthquake. In this study, two numerical codes, FLOW 3D and NAMI DANCE, that analyze tsunami propagation and inundation patterns are considered. Flow 3D simulates linear and nonlinear propagating surface waves as well as long waves by solving three-dimensional Navier-Stokes (3D-NS) equations. NAMI DANCE uses finite difference computational method to solve 2D depth-averaged linear and nonlinear forms of shallow water equations (NSWE) in long wave problems, specifically tsunamis. In order to validate these two codes and analyze the differences between 3D-NS and 2D depth-averaged NSWE equations, two benchmark problems are applied. One benchmark problem investigates the runup of long waves over a complex 3D beach. The experimental setup is a 1:400 scale model of Monai Valley located on the west coast of Okushiri Island, Japan. Other benchmark problem is discussed in 2015 National Tsunami Hazard Mitigation Program (NTHMP) Annual meeting in Portland, USA. It is a field dataset, recording the Japan 2011 tsunami in Hilo Harbor, Hawaii. The computed water surface elevation and velocity data are compared with the measured data. The comparisons showed that both codes are in fairly good agreement with each other and benchmark data. The differences between 3D-NS and 2D depth-averaged NSWE equations are highlighted. All results are presented with discussions and comparisons. Acknowledgements: Partial support by Japan-Turkey Joint Research Project by JICA on earthquakes and tsunamis in Marmara Region (JICA SATREPS - MarDiM Project), 603839 ASTARTE Project of EU, UDAP-C-12-14 project of AFAD Turkey, 108Y227, 113M556 and 213M534 projects of TUBITAK Turkey, RAPSODI (CONCERT_Dis-021) of CONCERT-Japan Joint Call and Istanbul Metropolitan Municipality are all acknowledged.

Numerical Benchmark of 3D Ground Motion Simulation in the Alpine valley of Grenoble, France.

NASA Astrophysics Data System (ADS)

Tsuno, S.; Chaljub, E.; Cornou, C.; Bard, P.

2006-12-01

Thank to the use of sophisticated numerical methods and to the access to increasing computational resources, our predictions of strong ground motion become more and more realistic and need to be carefully compared. We report our effort of benchmarking numerical methods of ground motion simulation in the case of the valley of Grenoble in the French Alps. The Grenoble valley is typical of a moderate seismicity area where strong site effects occur. The benchmark consisted in computing the seismic response of the `Y'-shaped Grenoble valley to (i) two local earthquakes (Ml<=3) for which recordings were avalaible; and (ii) two local hypothetical events (Mw=6) occuring on the so-called Belledonne Border Fault (BBF) [1]. A free-style prediction was also proposed, in which participants were allowed to vary the source and/or the model parameters and were asked to provide the resulting uncertainty in their estimation of ground motion. We received a total of 18 contributions from 14 different groups; 7 of these use 3D methods, among which 3 could handle surface topography, the other half comprises predictions based upon 1D (2 contributions), 2D (4 contributions) and empirical Green's function (EGF) (3 contributions) methods. Maximal frequency analysed ranged between 2.5 Hz for 3D calculations and 40 Hz for EGF predictions. We present a detailed comparison of the different predictions using raw indicators (e.g. peak values of ground velocity and acceleration, Fourier spectra, site over reference spectral ratios, ...) as well as sophisticated misfit criteria based upon previous works [2,3]. We further discuss the variability in estimating the importance of particular effects such as non-linear rheology, or surface topography. References: [1] Thouvenot F. et al., The Belledonne Border Fault: identification of an active seismic strike-slip fault in the western Alps, Geophys. J. Int., 155 (1), p. 174-192, 2003. [2] Anderson J., Quantitative measure of the goodness-of-fit of synthetic seismograms, proceedings of the 13th World Conference on Earthquake Engineering, Vancouver, paper #243, 2004. [3] Kristekova M. et al., Misfit Criteria for Quantitative Comparison of Seismograms, Bull. Seism. Soc. Am., in press, 2006.

Accurate quantum chemical calculations

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

1989-01-01

An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.

Exact solutions for the collaborative pickup and delivery problem.

PubMed

Gansterer, Margaretha; Hartl, Richard F; Salzmann, Philipp E H

2018-01-01

In this study we investigate the decision problem of a central authority in pickup and delivery carrier collaborations. Customer requests are to be redistributed among participants, such that the total cost is minimized. We formulate the problem as multi-depot traveling salesman problem with pickups and deliveries. We apply three well-established exact solution approaches and compare their performance in terms of computational time. To avoid unrealistic solutions with unevenly distributed workload, we extend the problem by introducing minimum workload constraints. Our computational results show that, while for the original problem Benders decomposition is the method of choice, for the newly formulated problem this method is clearly dominated by the proposed column generation approach. The obtained results can be used as benchmarks for decentralized mechanisms in collaborative pickup and delivery problems.

Benchmark Evaluation of Start-Up and Zero-Power Measurements at the High-Temperature Engineering Test Reactor

DOE PAGES

Bess, John D.; Fujimoto, Nozomu

2014-10-09

Benchmark models were developed to evaluate six cold-critical and two warm-critical, zero-power measurements of the HTTR. Additional measurements of a fully-loaded subcritical configuration, core excess reactivity, shutdown margins, six isothermal temperature coefficients, and axial reaction-rate distributions were also evaluated as acceptable benchmark experiments. Insufficient information is publicly available to develop finely-detailed models of the HTTR as much of the design information is still proprietary. However, the uncertainties in the benchmark models are judged to be of sufficient magnitude to encompass any biases and bias uncertainties incurred through the simplification process used to develop the benchmark models. Dominant uncertainties in themore » experimental keff for all core configurations come from uncertainties in the impurity content of the various graphite blocks that comprise the HTTR. Monte Carlo calculations of keff are between approximately 0.9 % and 2.7 % greater than the benchmark values. Reevaluation of the HTTR models as additional information becomes available could improve the quality of this benchmark and possibly reduce the computational biases. High-quality characterization of graphite impurities would significantly improve the quality of the HTTR benchmark assessment. Simulation of the other reactor physics measurements are in good agreement with the benchmark experiment values. The complete benchmark evaluation details are available in the 2014 edition of the International Handbook of Evaluated Reactor Physics Benchmark Experiments.« less

Application of Fast Multipole Methods to the NASA Fast Scattering Code

NASA Technical Reports Server (NTRS)

Dunn, Mark H.; Tinetti, Ana F.

2008-01-01

The NASA Fast Scattering Code (FSC) is a versatile noise prediction program designed to conduct aeroacoustic noise reduction studies. The equivalent source method is used to solve an exterior Helmholtz boundary value problem with an impedance type boundary condition. The solution process in FSC v2.0 requires direct manipulation of a large, dense system of linear equations, limiting the applicability of the code to small scales and/or moderate excitation frequencies. Recent advances in the use of Fast Multipole Methods (FMM) for solving scattering problems, coupled with sparse linear algebra techniques, suggest that a substantial reduction in computer resource utilization over conventional solution approaches can be obtained. Implementation of the single level FMM (SLFMM) and a variant of the Conjugate Gradient Method (CGM) into the FSC is discussed in this paper. The culmination of this effort, FSC v3.0, was used to generate solutions for three configurations of interest. Benchmarking against previously obtained simulations indicate that a twenty-fold reduction in computational memory and up to a four-fold reduction in computer time have been achieved on a single processor.

Memory-Intensive Benchmarks: IRAM vs. Cache-Based Machines

NASA Technical Reports Server (NTRS)

Biswas, Rupak; Gaeke, Brian R.; Husbands, Parry; Li, Xiaoye S.; Oliker, Leonid; Yelick, Katherine A.; Biegel, Bryan (Technical Monitor)

2002-01-01

The increasing gap between processor and memory performance has lead to new architectural models for memory-intensive applications. In this paper, we explore the performance of a set of memory-intensive benchmarks and use them to compare the performance of conventional cache-based microprocessors to a mixed logic and DRAM processor called VIRAM. The benchmarks are based on problem statements, rather than specific implementations, and in each case we explore the fundamental hardware requirements of the problem, as well as alternative algorithms and data structures that can help expose fine-grained parallelism or simplify memory access patterns. The benchmarks are characterized by their memory access patterns, their basic control structures, and the ratio of computation to memory operation.

Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations

NASA Astrophysics Data System (ADS)

Teijeiro, C.; Hammerschmidt, T.; Drautz, R.; Sutmann, G.

2016-07-01

Analytic bond-order potentials (BOPs) provide a way to compute atomistic properties with controllable accuracy. For large-scale computations of heterogeneous compounds at the atomistic level, both the computational efficiency and memory demand of BOP implementations have to be optimized. Since the evaluation of BOPs is a local operation within a finite environment, the parallelization concepts known from short-range interacting particle simulations can be applied to improve the performance of these simulations. In this work, several efficient parallelization methods for BOPs that use three-dimensional domain decomposition schemes are described. The schemes are implemented into the bond-order potential code BOPfox, and their performance is measured in a series of benchmarks. Systems of up to several millions of atoms are simulated on a high performance computing system, and parallel scaling is demonstrated for up to thousands of processors.

SEMANTIC3D.NET: a New Large-Scale Point Cloud Classification Benchmark

NASA Astrophysics Data System (ADS)

Hackel, T.; Savinov, N.; Ladicky, L.; Wegner, J. D.; Schindler, K.; Pollefeys, M.

2017-05-01

This paper presents a new 3D point cloud classification benchmark data set with over four billion manually labelled points, meant as input for data-hungry (deep) learning methods. We also discuss first submissions to the benchmark that use deep convolutional neural networks (CNNs) as a work horse, which already show remarkable performance improvements over state-of-the-art. CNNs have become the de-facto standard for many tasks in computer vision and machine learning like semantic segmentation or object detection in images, but have no yet led to a true breakthrough for 3D point cloud labelling tasks due to lack of training data. With the massive data set presented in this paper, we aim at closing this data gap to help unleash the full potential of deep learning methods for 3D labelling tasks. Our semantic3D.net data set consists of dense point clouds acquired with static terrestrial laser scanners. It contains 8 semantic classes and covers a wide range of urban outdoor scenes: churches, streets, railroad tracks, squares, villages, soccer fields and castles. We describe our labelling interface and show that our data set provides more dense and complete point clouds with much higher overall number of labelled points compared to those already available to the research community. We further provide baseline method descriptions and comparison between methods submitted to our online system. We hope semantic3D.net will pave the way for deep learning methods in 3D point cloud labelling to learn richer, more general 3D representations, and first submissions after only a few months indicate that this might indeed be the case.

Comparing the OpenMP, MPI, and Hybrid Programming Paradigm on an SMP Cluster

NASA Technical Reports Server (NTRS)

Jost, Gabriele; Jin, Haoqiang; anMey, Dieter; Hatay, Ferhat F.

2003-01-01

With the advent of parallel hardware and software technologies users are faced with the challenge to choose a programming paradigm best suited for the underlying computer architecture. With the current trend in parallel computer architectures towards clusters of shared memory symmetric multi-processors (SMP), parallel programming techniques have evolved to support parallelism beyond a single level. Which programming paradigm is the best will depend on the nature of the given problem, the hardware architecture, and the available software. In this study we will compare different programming paradigms for the parallelization of a selected benchmark application on a cluster of SMP nodes. We compare the timings of different implementations of the same CFD benchmark application employing the same numerical algorithm on a cluster of Sun Fire SMP nodes. The rest of the paper is structured as follows: In section 2 we briefly discuss the programming models under consideration. We describe our compute platform in section 3. The different implementations of our benchmark code are described in section 4 and the performance results are presented in section 5. We conclude our study in section 6.

Computational Prediction of miRNA Genes from Small RNA Sequencing Data

PubMed Central

Kang, Wenjing; Friedländer, Marc R.

2015-01-01

Next-generation sequencing now for the first time allows researchers to gage the depth and variation of entire transcriptomes. However, now as rare transcripts can be detected that are present in cells at single copies, more advanced computational tools are needed to accurately annotate and profile them. microRNAs (miRNAs) are 22 nucleotide small RNAs (sRNAs) that post-transcriptionally reduce the output of protein coding genes. They have established roles in numerous biological processes, including cancers and other diseases. During miRNA biogenesis, the sRNAs are sequentially cleaved from precursor molecules that have a characteristic hairpin RNA structure. The vast majority of new miRNA genes that are discovered are mined from small RNA sequencing (sRNA-seq), which can detect more than a billion RNAs in a single run. However, given that many of the detected RNAs are degradation products from all types of transcripts, the accurate identification of miRNAs remain a non-trivial computational problem. Here, we review the tools available to predict animal miRNAs from sRNA sequencing data. We present tools for generalist and specialist use cases, including prediction from massively pooled data or in species without reference genome. We also present wet-lab methods used to validate predicted miRNAs, and approaches to computationally benchmark prediction accuracy. For each tool, we reference validation experiments and benchmarking efforts. Last, we discuss the future of the field. PMID:25674563

Benchmark CCSD(T) and DFT study of binding energies in Be7 - 12: in search of reliable DFT functional for beryllium clusters

NASA Astrophysics Data System (ADS)

Labanc, Daniel; Šulka, Martin; Pitoňák, Michal; Černušák, Ivan; Urban, Miroslav; Neogrády, Pavel

2018-05-01

We present a computational study of the stability of small homonuclear beryllium clusters Be7 - 12 in singlet electronic states. Our predictions are based on highly correlated CCSD(T) coupled cluster calculations. Basis set convergence towards the complete basis set limit as well as the role of the 1s core electron correlation are carefully examined. Our CCSD(T) data for binding energies of Be7 - 12 clusters serve as a benchmark for performance assessment of several density functional theory (DFT) methods frequently used in beryllium cluster chemistry. We observe that, from Be10 clusters on, the deviation from CCSD(T) benchmarks is stable with respect to size, and fluctuating within 0.02 eV error bar for most examined functionals. This opens up the possibility of scaling the DFT binding energies for large Be clusters using CCSD(T) benchmark values for smaller clusters. We also tried to find analogies between the performance of DFT functionals for Be clusters and for the valence-isoelectronic Mg clusters investigated recently in Truhlar's group. We conclude that it is difficult to find DFT functionals that perform reasonably well for both beryllium and magnesium clusters. Out of 12 functionals examined, only the M06-2X functional gives reasonably accurate and balanced binding energies for both Be and Mg clusters.

Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Clay, Raymond C.; Holzmann, Markus; Ceperley, David M.

An accurate understanding of the phase diagram of dense hydrogen and helium mixtures is a crucial component in the construction of accurate models of Jupiter, Saturn, and Jovian extrasolar planets. Though DFT based rst principles methods have the potential to provide the accuracy and computational e ciency required for this task, recent benchmarking in hydrogen has shown that achieving this accuracy requires a judicious choice of functional, and a quanti cation of the errors introduced. In this work, we present a quantum Monte Carlo based benchmarking study of a wide range of density functionals for use in hydrogen-helium mixtures atmore » thermodynamic conditions relevant for Jovian planets. Not only do we continue our program of benchmarking energetics and pressures, but we deploy QMC based force estimators and use them to gain insights into how well the local liquid structure is captured by di erent density functionals. We nd that TPSS, BLYP and vdW-DF are the most accurate functionals by most metrics, and that the enthalpy, energy, and pressure errors are very well behaved as a function of helium concentration. Beyond this, we highlight and analyze the major error trends and relative di erences exhibited by the major classes of functionals, and estimate the magnitudes of these e ects when possible.« less

Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces

DOE PAGES

Clay, Raymond C.; Holzmann, Markus; Ceperley, David M.; ...

2016-01-19

An accurate understanding of the phase diagram of dense hydrogen and helium mixtures is a crucial component in the construction of accurate models of Jupiter, Saturn, and Jovian extrasolar planets. Though DFT based rst principles methods have the potential to provide the accuracy and computational e ciency required for this task, recent benchmarking in hydrogen has shown that achieving this accuracy requires a judicious choice of functional, and a quanti cation of the errors introduced. In this work, we present a quantum Monte Carlo based benchmarking study of a wide range of density functionals for use in hydrogen-helium mixtures atmore » thermodynamic conditions relevant for Jovian planets. Not only do we continue our program of benchmarking energetics and pressures, but we deploy QMC based force estimators and use them to gain insights into how well the local liquid structure is captured by di erent density functionals. We nd that TPSS, BLYP and vdW-DF are the most accurate functionals by most metrics, and that the enthalpy, energy, and pressure errors are very well behaved as a function of helium concentration. Beyond this, we highlight and analyze the major error trends and relative di erences exhibited by the major classes of functionals, and estimate the magnitudes of these e ects when possible.« less

Experimental benchmark of kinetic simulations of capacitively coupled plasmas in molecular gases

NASA Astrophysics Data System (ADS)

Donkó, Z.; Derzsi, A.; Korolov, I.; Hartmann, P.; Brandt, S.; Schulze, J.; Berger, B.; Koepke, M.; Bruneau, B.; Johnson, E.; Lafleur, T.; Booth, J.-P.; Gibson, A. R.; O'Connell, D.; Gans, T.

2018-01-01

We discuss the origin of uncertainties in the results of numerical simulations of low-temperature plasma sources, focusing on capacitively coupled plasmas. These sources can be operated in various gases/gas mixtures, over a wide domain of excitation frequency, voltage, and gas pressure. At low pressures, the non-equilibrium character of the charged particle transport prevails and particle-based simulations become the primary tools for their numerical description. The particle-in-cell method, complemented with Monte Carlo type description of collision processes, is a well-established approach for this purpose. Codes based on this technique have been developed by several authors/groups, and have been benchmarked with each other in some cases. Such benchmarking demonstrates the correctness of the codes, but the underlying physical model remains unvalidated. This is a key point, as this model should ideally account for all important plasma chemical reactions as well as for the plasma-surface interaction via including specific surface reaction coefficients (electron yields, sticking coefficients, etc). In order to test the models rigorously, comparison with experimental ‘benchmark data’ is necessary. Examples will be given regarding the studies of electron power absorption modes in O2, and CF4-Ar discharges, as well as on the effect of modifications of the parameters of certain elementary processes on the computed discharge characteristics in O2 capacitively coupled plasmas.

A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

NASA Astrophysics Data System (ADS)

Egidi, Franco; Segado, Mireia; Koch, Henrik; Cappelli, Chiara; Barone, Vincenzo

2014-12-01

In this work, we report a comparative study of computed excitation energies, oscillator strengths, and excited-state energy gradients of (S)-nicotine, chosen as a test case, using multireference methods, coupled cluster singles and doubles, and methods based on time-dependent density functional theory. This system was chosen because its apparent simplicity hides a complex electronic structure, as several different types of valence excitations are possible, including n-π*, π-π*, and charge-transfer states, and in order to simulate its spectrum it is necessary to describe all of them consistently well by the chosen method.

A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

DOE Office of Scientific and Technical Information (OSTI.GOV)

Egidi, Franco, E-mail: franco.egidi@sns.it; Segado, Mireia; Barone, Vincenzo, E-mail: vincenzo.barone@sns.it

In this work, we report a comparative study of computed excitation energies, oscillator strengths, and excited-state energy gradients of (S)-nicotine, chosen as a test case, using multireference methods, coupled cluster singles and doubles, and methods based on time-dependent density functional theory. This system was chosen because its apparent simplicity hides a complex electronic structure, as several different types of valence excitations are possible, including n-π{sup *}, π-π{sup *}, and charge-transfer states, and in order to simulate its spectrum it is necessary to describe all of them consistently well by the chosen method.

Solving bi-level optimization problems in engineering design using kriging models

NASA Astrophysics Data System (ADS)

Xia, Yi; Liu, Xiaojie; Du, Gang

2018-05-01

Stackelberg game-theoretic approaches are applied extensively in engineering design to handle distributed collaboration decisions. Bi-level genetic algorithms (BLGAs) and response surfaces have been used to solve the corresponding bi-level programming models. However, the computational costs for BLGAs often increase rapidly with the complexity of lower-level programs, and optimal solution functions sometimes cannot be approximated by response surfaces. This article proposes a new method, namely the optimal solution function approximation by kriging model (OSFAKM), in which kriging models are used to approximate the optimal solution functions. A detailed example demonstrates that OSFAKM can obtain better solutions than BLGAs and response surface-based methods, and at the same time reduce the workload of computation remarkably. Five benchmark problems and a case study of the optimal design of a thin-walled pressure vessel are also presented to illustrate the feasibility and potential of the proposed method for bi-level optimization in engineering design.

Dissociative recombination by frame transformation to Siegert pseudostates: A comparison with a numerically solvable model

NASA Astrophysics Data System (ADS)

Hvizdoš, Dávid; Váňa, Martin; Houfek, Karel; Greene, Chris H.; Rescigno, Thomas N.; McCurdy, C. William; Čurík, Roman

2018-02-01

We present a simple two-dimensional model of the indirect dissociative recombination process. The model has one electronic and one nuclear degree of freedom and it can be solved to high precision, without making any physically motivated approximations, by employing the exterior complex scaling method together with the finite-elements method and discrete variable representation. The approach is applied to solve a model for dissociative recombination of H2 + in the singlet ungerade channels, and the results serve as a benchmark to test validity of several physical approximations commonly used in the computational modeling of dissociative recombination for real molecular targets. The second, approximate, set of calculations employs a combination of multichannel quantum defect theory and frame transformation into a basis of Siegert pseudostates. The cross sections computed with the two methods are compared in detail for collision energies from 0 to 2 eV.

The spectral cell method in nonlinear earthquake modeling

NASA Astrophysics Data System (ADS)

Giraldo, Daniel; Restrepo, Doriam

2017-12-01

This study examines the applicability of the spectral cell method (SCM) to compute the nonlinear earthquake response of complex basins. SCM combines fictitious-domain concepts with the spectral-version of the finite element method to solve the wave equations in heterogeneous geophysical domains. Nonlinear behavior is considered by implementing the Mohr-Coulomb and Drucker-Prager yielding criteria. We illustrate the performance of SCM with numerical examples of nonlinear basins exhibiting physically and computationally challenging conditions. The numerical experiments are benchmarked with results from overkill solutions, and using MIDAS GTS NX, a finite element software for geotechnical applications. Our findings show good agreement between the two sets of results. Traditional spectral elements implementations allow points per wavelength as low as PPW = 4.5 for high-order polynomials. Our findings show that in the presence of nonlinearity, high-order polynomials (p ≥ 3) require mesh resolutions above of PPW ≥ 10 to ensure displacement errors below 10%.

Anharmonic Vibrational Spectroscopy on Metal Transition Complexes

NASA Astrophysics Data System (ADS)

Latouche, Camille; Bloino, Julien; Barone, Vincenzo

2014-06-01

Advances in hardware performance and the availability of efficient and reliable computational models have made possible the application of computational spectroscopy to ever larger molecular systems. The systematic interpretation of experimental data and the full characterization of complex molecules can then be facilitated. Focusing on vibrational spectroscopy, several approaches have been proposed to simulate spectra beyond the double harmonic approximation, so that more details become available. However, a routine use of such tools requires the preliminary definition of a valid protocol with the most appropriate combination of electronic structure and nuclear calculation models. Several benchmark of anharmonic calculations frequency have been realized on organic molecules. Nevertheless, benchmarks of organometallics or inorganic metal complexes at this level are strongly lacking despite the interest of these systems due to their strong emission and vibrational properties. Herein we report the benchmark study realized with anharmonic calculations on simple metal complexes, along with some pilot applications on systems of direct technological or biological interest.

Evaluation of CHO Benchmarks on the Arria 10 FPGA using Intel FPGA SDK for OpenCL

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jin, Zheming; Yoshii, Kazutomo; Finkel, Hal

The OpenCL standard is an open programming model for accelerating algorithms on heterogeneous computing system. OpenCL extends the C-based programming language for developing portable codes on different platforms such as CPU, Graphics processing units (GPUs), Digital Signal Processors (DSPs) and Field Programmable Gate Arrays (FPGAs). The Intel FPGA SDK for OpenCL is a suite of tools that allows developers to abstract away the complex FPGA-based development flow for a high-level software development flow. Users can focus on the design of hardware-accelerated kernel functions in OpenCL and then direct the tools to generate the low-level FPGA implementations. The approach makes themore » FPGA-based development more accessible to software users as the needs for hybrid computing using CPUs and FPGAs are increasing. It can also significantly reduce the hardware development time as users can evaluate different ideas with high-level language without deep FPGA domain knowledge. Benchmarking of OpenCL-based framework is an effective way for analyzing the performance of system by studying the execution of the benchmark applications. CHO is a suite of benchmark applications that provides support for OpenCL [1]. The authors presented CHO as an OpenCL port of the CHStone benchmark. Using Altera OpenCL (AOCL) compiler to synthesize the benchmark applications, they listed the resource usage and performance of each kernel that can be successfully synthesized by the compiler. In this report, we evaluate the resource usage and performance of the CHO benchmark applications using the Intel FPGA SDK for OpenCL and Nallatech 385A FPGA board that features an Arria 10 FPGA device. The focus of the report is to have a better understanding of the resource usage and performance of the kernel implementations using Arria-10 FPGA devices compared to Stratix-5 FPGA devices. In addition, we also gain knowledge about the limitations of the current compiler when it fails to synthesize a benchmark application.« less

Piloting a Process Maturity Model as an e-Learning Benchmarking Method

ERIC Educational Resources Information Center

Petch, Jim; Calverley, Gayle; Dexter, Hilary; Cappelli, Tim

2007-01-01

As part of a national e-learning benchmarking initiative of the UK Higher Education Academy, the University of Manchester is carrying out a pilot study of a method to benchmark e-learning in an institution. The pilot was designed to evaluate the operational viability of a method based on the e-Learning Maturity Model developed at the University of…

Comparison of Origin 2000 and Origin 3000 Using NAS Parallel Benchmarks

NASA Technical Reports Server (NTRS)

Turney, Raymond D.

2001-01-01

This report describes results of benchmark tests on the Origin 3000 system currently being installed at the NASA Ames National Advanced Supercomputing facility. This machine will ultimately contain 1024 R14K processors. The first part of the system, installed in November, 2000 and named mendel, is an Origin 3000 with 128 R12K processors. For comparison purposes, the tests were also run on lomax, an Origin 2000 with R12K processors. The BT, LU, and SP application benchmarks in the NAS Parallel Benchmark Suite and the kernel benchmark FT were chosen to determine system performance and measure the impact of changes on the machine as it evolves. Having been written to measure performance on Computational Fluid Dynamics applications, these benchmarks are assumed appropriate to represent the NAS workload. Since the NAS runs both message passing (MPI) and shared-memory, compiler directive type codes, both MPI and OpenMP versions of the benchmarks were used. The MPI versions used were the latest official release of the NAS Parallel Benchmarks, version 2.3. The OpenMP versiqns used were PBN3b2, a beta version that is in the process of being released. NPB 2.3 and PBN 3b2 are technically different benchmarks, and NPB results are not directly comparable to PBN results.

Computational ecology as an emerging science

PubMed Central

Petrovskii, Sergei; Petrovskaya, Natalia

2012-01-01

It has long been recognized that numerical modelling and computer simulations can be used as a powerful research tool to understand, and sometimes to predict, the tendencies and peculiarities in the dynamics of populations and ecosystems. It has been, however, much less appreciated that the context of modelling and simulations in ecology is essentially different from those that normally exist in other natural sciences. In our paper, we review the computational challenges arising in modern ecology in the spirit of computational mathematics, i.e. with our main focus on the choice and use of adequate numerical methods. Somewhat paradoxically, the complexity of ecological problems does not always require the use of complex computational methods. This paradox, however, can be easily resolved if we recall that application of sophisticated computational methods usually requires clear and unambiguous mathematical problem statement as well as clearly defined benchmark information for model validation. At the same time, many ecological problems still do not have mathematically accurate and unambiguous description, and available field data are often very noisy, and hence it can be hard to understand how the results of computations should be interpreted from the ecological viewpoint. In this scientific context, computational ecology has to deal with a new paradigm: conventional issues of numerical modelling such as convergence and stability become less important than the qualitative analysis that can be provided with the help of computational techniques. We discuss this paradigm by considering computational challenges arising in several specific ecological applications. PMID:23565336

Large scale neural circuit mapping data analysis accelerated with the graphical processing unit (GPU)

PubMed Central

Shi, Yulin; Veidenbaum, Alexander V.; Nicolau, Alex; Xu, Xiangmin

2014-01-01

Background Modern neuroscience research demands computing power. Neural circuit mapping studies such as those using laser scanning photostimulation (LSPS) produce large amounts of data and require intensive computation for post-hoc processing and analysis. New Method Here we report on the design and implementation of a cost-effective desktop computer system for accelerated experimental data processing with recent GPU computing technology. A new version of Matlab software with GPU enabled functions is used to develop programs that run on Nvidia GPUs to harness their parallel computing power. Results We evaluated both the central processing unit (CPU) and GPU-enabled computational performance of our system in benchmark testing and practical applications. The experimental results show that the GPU-CPU co-processing of simulated data and actual LSPS experimental data clearly outperformed the multi-core CPU with up to a 22x speedup, depending on computational tasks. Further, we present a comparison of numerical accuracy between GPU and CPU computation to verify the precision of GPU computation. In addition, we show how GPUs can be effectively adapted to improve the performance of commercial image processing software such as Adobe Photoshop. Comparison with Existing Method(s) To our best knowledge, this is the first demonstration of GPU application in neural circuit mapping and electrophysiology-based data processing. Conclusions Together, GPU enabled computation enhances our ability to process large-scale data sets derived from neural circuit mapping studies, allowing for increased processing speeds while retaining data precision. PMID:25277633

Benchmarking a geostatistical procedure for the homogenisation of annual precipitation series

NASA Astrophysics Data System (ADS)

Caineta, Júlio; Ribeiro, Sara; Henriques, Roberto; Soares, Amílcar; Costa, Ana Cristina

2014-05-01

The European project COST Action ES0601, Advances in homogenisation methods of climate series: an integrated approach (HOME), has brought to attention the importance of establishing reliable homogenisation methods for climate data. In order to achieve that, a benchmark data set, containing monthly and daily temperature and precipitation data, was created to be used as a comparison basis for the effectiveness of those methods. Several contributions were submitted and evaluated by a number of performance metrics, validating the results against realistic inhomogeneous data. HOME also led to the development of new homogenisation software packages, which included feedback and lessons learned during the project. Preliminary studies have suggested a geostatistical stochastic approach, which uses Direct Sequential Simulation (DSS), as a promising methodology for the homogenisation of precipitation data series. Based on the spatial and temporal correlation between the neighbouring stations, DSS calculates local probability density functions at a candidate station to detect inhomogeneities. The purpose of the current study is to test and compare this geostatistical approach with the methods previously presented in the HOME project, using surrogate precipitation series from the HOME benchmark data set. The benchmark data set contains monthly precipitation surrogate series, from which annual precipitation data series were derived. These annual precipitation series were subject to exploratory analysis and to a thorough variography study. The geostatistical approach was then applied to the data set, based on different scenarios for the spatial continuity. Implementing this procedure also promoted the development of a computer program that aims to assist on the homogenisation of climate data, while minimising user interaction. Finally, in order to compare the effectiveness of this methodology with the homogenisation methods submitted during the HOME project, the obtained results were evaluated using the same performance metrics. This comparison opens new perspectives for the development of an innovative procedure based on the geostatistical stochastic approach. Acknowledgements: The authors gratefully acknowledge the financial support of "Fundação para a Ciência e Tecnologia" (FCT), Portugal, through the research project PTDC/GEO-MET/4026/2012 ("GSIMCLI - Geostatistical simulation with local distributions for the homogenization and interpolation of climate data").

The development of a revised version of multi-center molecular Ornstein-Zernike equation

NASA Astrophysics Data System (ADS)

Kido, Kentaro; Yokogawa, Daisuke; Sato, Hirofumi

2012-04-01

Ornstein-Zernike (OZ)-type theory is a powerful tool to obtain 3-dimensional solvent distribution around solute molecule. Recently, we proposed multi-center molecular OZ method, which is suitable for parallel computing of 3D solvation structure. The distribution function in this method consists of two components, namely reference and residue parts. Several types of the function were examined as the reference part to investigate the numerical robustness of the method. As the benchmark, the method is applied to water, benzene in aqueous solution and single-walled carbon nanotube in chloroform solution. The results indicate that fully-parallelization is achieved by utilizing the newly proposed reference functions.

Biomarker Identification for Prostate Cancer and Lymph Node Metastasis from Microarray Data and Protein Interaction Network Using Gene Prioritization Method

PubMed Central

Arias, Carlos Roberto; Yeh, Hsiang-Yuan; Soo, Von-Wun

2012-01-01

Finding a genetic disease-related gene is not a trivial task. Therefore, computational methods are needed to present clues to the biomedical community to explore genes that are more likely to be related to a specific disease as biomarker. We present biomarker identification problem using gene prioritization method called gene prioritization from microarray data based on shortest paths, extended with structural and biological properties and edge flux using voting scheme (GP-MIDAS-VXEF). The method is based on finding relevant interactions on protein interaction networks, then scoring the genes using shortest paths and topological analysis, integrating the results using a voting scheme and a biological boosting. We applied two experiments, one is prostate primary and normal samples and the other is prostate primary tumor with and without lymph nodes metastasis. We used 137 truly prostate cancer genes as benchmark. In the first experiment, GP-MIDAS-VXEF outperforms all the other state-of-the-art methods in the benchmark by retrieving the truest related genes from the candidate set in the top 50 scores found. We applied the same technique to infer the significant biomarkers in prostate cancer with lymph nodes metastasis which is not established well. PMID:22654636

Application of Jacobian-free Newton–Krylov method in implicitly solving two-fluid six-equation two-phase flow problems: Implementation, validation and benchmark

DOE PAGES

Zou, Ling; Zhao, Haihua; Zhang, Hongbin

2016-03-09

This work represents a first-of-its-kind successful application to employ advanced numerical methods in solving realistic two-phase flow problems with two-fluid six-equation two-phase flow model. These advanced numerical methods include high-resolution spatial discretization scheme with staggered grids (high-order) fully implicit time integration schemes, and Jacobian-free Newton–Krylov (JFNK) method as the nonlinear solver. The computer code developed in this work has been extensively validated with existing experimental flow boiling data in vertical pipes and rod bundles, which cover wide ranges of experimental conditions, such as pressure, inlet mass flux, wall heat flux and exit void fraction. Additional code-to-code benchmark with the RELAP5-3Dmore » code further verifies the correct code implementation. The combined methods employed in this work exhibit strong robustness in solving two-phase flow problems even when phase appearance (boiling) and realistic discrete flow regimes are considered. Transitional flow regimes used in existing system analysis codes, normally introduced to overcome numerical difficulty, were completely removed in this work. As a result, this in turn provides the possibility to utilize more sophisticated flow regime maps in the future to further improve simulation accuracy.« less

Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions.

PubMed

Ramos, Pablo; Papadakis, Markos; Pavanello, Michele

2015-06-18

We have carried out a thorough benchmark of the frozen density-embedding (FDE) method for calculating hole transfer couplings. We have considered 10 exchange-correlation functionals, 3 nonadditive kinetic energy functionals, and 3 basis sets. Overall, we conclude that with a 7% mean relative unsigned error, the PBE and PW91 functionals coupled with the PW91k nonadditive kinetic energy functional and a TZP basis set constitute the most stable and accurate levels of theory for hole transfer coupling calculations. The FDE-ET method is found to be an excellent tool for computing diabatic couplings for hole transfer reactions.

Monte Carlo errors with less errors

NASA Astrophysics Data System (ADS)

Wolff, Ulli; Alpha Collaboration

2004-01-01

We explain in detail how to estimate mean values and assess statistical errors for arbitrary functions of elementary observables in Monte Carlo simulations. The method is to estimate and sum the relevant autocorrelation functions, which is argued to produce more certain error estimates than binning techniques and hence to help toward a better exploitation of expensive simulations. An effective integrated autocorrelation time is computed which is suitable to benchmark efficiencies of simulation algorithms with regard to specific observables of interest. A Matlab code is offered for download that implements the method. It can also combine independent runs (replica) allowing to judge their consistency.

Simulation of guided-wave ultrasound propagation in composite laminates: Benchmark comparisons of numerical codes and experiment.

PubMed

Leckey, Cara A C; Wheeler, Kevin R; Hafiychuk, Vasyl N; Hafiychuk, Halyna; Timuçin, Doğan A

2018-03-01

Ultrasonic wave methods constitute the leading physical mechanism for nondestructive evaluation (NDE) and structural health monitoring (SHM) of solid composite materials, such as carbon fiber reinforced polymer (CFRP) laminates. Computational models of ultrasonic wave excitation, propagation, and scattering in CFRP composites can be extremely valuable in designing practicable NDE and SHM hardware, software, and methodologies that accomplish the desired accuracy, reliability, efficiency, and coverage. The development and application of ultrasonic simulation approaches for composite materials is an active area of research in the field of NDE. This paper presents comparisons of guided wave simulations for CFRP composites implemented using four different simulation codes: the commercial finite element modeling (FEM) packages ABAQUS, ANSYS, and COMSOL, and a custom code executing the Elastodynamic Finite Integration Technique (EFIT). Benchmark comparisons are made between the simulation tools and both experimental laser Doppler vibrometry data and theoretical dispersion curves. A pristine and a delamination type case (Teflon insert in the experimental specimen) is studied. A summary is given of the accuracy of simulation results and the respective computational performance of the four different simulation tools. Published by Elsevier B.V.

Benchmark solution for vibrations from a moving point source in a tunnel embedded in a half-space

NASA Astrophysics Data System (ADS)

Yuan, Zonghao; Boström, Anders; Cai, Yuanqiang

2017-01-01

A closed-form semi-analytical solution for the vibrations due to a moving point load in a tunnel embedded in a half-space is given in this paper. The tunnel is modelled as an elastic hollow cylinder and the ground surrounding the tunnel as a linear viscoelastic material. The total wave field in the half-space with a cylindrical hole is represented by outgoing cylindrical waves and down-going plane waves. To apply the boundary conditions on the ground surface and at the tunnel-soil interface, the transformation properties between the plane and cylindrical wave functions are employed. The proposed solution can predict the ground vibration from an underground railway tunnel of circular cross-section with a reasonable computational effort and can serve as a benchmark solution for other computational methods. Numerical results for the ground vibrations on the free surface due to a moving constant load and a moving harmonic load applied at the tunnel invert are presented for different load velocities and excitation frequencies. It is found that Rayleigh waves play an important role in the ground vibrations from a shallow tunnel.

Rotation-invariant features for multi-oriented text detection in natural images.

PubMed

Yao, Cong; Zhang, Xin; Bai, Xiang; Liu, Wenyu; Ma, Yi; Tu, Zhuowen

2013-01-01

Texts in natural scenes carry rich semantic information, which can be used to assist a wide range of applications, such as object recognition, image/video retrieval, mapping/navigation, and human computer interaction. However, most existing systems are designed to detect and recognize horizontal (or near-horizontal) texts. Due to the increasing popularity of mobile-computing devices and applications, detecting texts of varying orientations from natural images under less controlled conditions has become an important but challenging task. In this paper, we propose a new algorithm to detect texts of varying orientations. Our algorithm is based on a two-level classification scheme and two sets of features specially designed for capturing the intrinsic characteristics of texts. To better evaluate the proposed method and compare it with the competing algorithms, we generate a comprehensive dataset with various types of texts in diverse real-world scenes. We also propose a new evaluation protocol, which is more suitable for benchmarking algorithms for detecting texts in varying orientations. Experiments on benchmark datasets demonstrate that our system compares favorably with the state-of-the-art algorithms when handling horizontal texts and achieves significantly enhanced performance on variant texts in complex natural scenes.

CompaRNA: a server for continuous benchmarking of automated methods for RNA secondary structure prediction

PubMed Central

Puton, Tomasz; Kozlowski, Lukasz P.; Rother, Kristian M.; Bujnicki, Janusz M.

2013-01-01

We present a continuous benchmarking approach for the assessment of RNA secondary structure prediction methods implemented in the CompaRNA web server. As of 3 October 2012, the performance of 28 single-sequence and 13 comparative methods has been evaluated on RNA sequences/structures released weekly by the Protein Data Bank. We also provide a static benchmark generated on RNA 2D structures derived from the RNAstrand database. Benchmarks on both data sets offer insight into the relative performance of RNA secondary structure prediction methods on RNAs of different size and with respect to different types of structure. According to our tests, on the average, the most accurate predictions obtained by a comparative approach are generated by CentroidAlifold, MXScarna, RNAalifold and TurboFold. On the average, the most accurate predictions obtained by single-sequence analyses are generated by CentroidFold, ContextFold and IPknot. The best comparative methods typically outperform the best single-sequence methods if an alignment of homologous RNA sequences is available. This article presents the results of our benchmarks as of 3 October 2012, whereas the rankings presented online are continuously updated. We will gladly include new prediction methods and new measures of accuracy in the new editions of CompaRNA benchmarks. PMID:23435231

Requirements for benchmarking personal image retrieval systems

NASA Astrophysics Data System (ADS)

Bouguet, Jean-Yves; Dulong, Carole; Kozintsev, Igor; Wu, Yi

2006-01-01

It is now common to have accumulated tens of thousands of personal ictures. Efficient access to that many pictures can only be done with a robust image retrieval system. This application is of high interest to Intel processor architects. It is highly compute intensive, and could motivate end users to upgrade their personal computers to the next generations of processors. A key question is how to assess the robustness of a personal image retrieval system. Personal image databases are very different from digital libraries that have been used by many Content Based Image Retrieval Systems.1 For example a personal image database has a lot of pictures of people, but a small set of different people typically family, relatives, and friends. Pictures are taken in a limited set of places like home, work, school, and vacation destination. The most frequent queries are searched for people, and for places. These attributes, and many others affect how a personal image retrieval system should be benchmarked, and benchmarks need to be different from existing ones based on art images, or medical images for examples. The attributes of the data set do not change the list of components needed for the benchmarking of such systems as specified in2: - data sets - query tasks - ground truth - evaluation measures - benchmarking events. This paper proposed a way to build these components to be representative of personal image databases, and of the corresponding usage models.

Evaluation of stress intensity factors for bi-material interface cracks using displacement jump methods

NASA Astrophysics Data System (ADS)

Nehar, K. C.; Hachi, B. E.; Cazes, F.; Haboussi, M.

2017-12-01

The aim of the present work is to investigate the numerical modeling of interfacial cracks that may appear at the interface between two isotropic elastic materials. The extended finite element method is employed to analyze brittle and bi-material interfacial fatigue crack growth by computing the mixed mode stress intensity factors (SIF). Three different approaches are introduced to compute the SIFs. In the first one, mixed mode SIF is deduced from the computation of the contour integral as per the classical J-integral method, whereas a displacement method is used to evaluate the SIF by using either one or two displacement jumps located along the crack path in the second and third approaches. The displacement jump method is rather classical for mono-materials, but has to our knowledge not been used up to now for a bi-material. Hence, use of displacement jump for characterizing bi-material cracks constitutes the main contribution of the present study. Several benchmark tests including parametric studies are performed to show the effectiveness of these computational methodologies for SIF considering static and fatigue problems of bi-material structures. It is found that results based on the displacement jump methods are in a very good agreement with those of exact solutions, such as for the J-integral method, but with a larger domain of applicability and a better numerical efficiency (less time consuming and less spurious boundary effect).

Spike sorting using locality preserving projection with gap statistics and landmark-based spectral clustering.

PubMed

Nguyen, Thanh; Khosravi, Abbas; Creighton, Douglas; Nahavandi, Saeid

2014-12-30

Understanding neural functions requires knowledge from analysing electrophysiological data. The process of assigning spikes of a multichannel signal into clusters, called spike sorting, is one of the important problems in such analysis. There have been various automated spike sorting techniques with both advantages and disadvantages regarding accuracy and computational costs. Therefore, developing spike sorting methods that are highly accurate and computationally inexpensive is always a challenge in the biomedical engineering practice. An automatic unsupervised spike sorting method is proposed in this paper. The method uses features extracted by the locality preserving projection (LPP) algorithm. These features afterwards serve as inputs for the landmark-based spectral clustering (LSC) method. Gap statistics (GS) is employed to evaluate the number of clusters before the LSC can be performed. The proposed LPP-LSC is highly accurate and computationally inexpensive spike sorting approach. LPP spike features are very discriminative; thereby boost the performance of clustering methods. Furthermore, the LSC method exhibits its efficiency when integrated with the cluster evaluator GS. The proposed method's accuracy is approximately 13% superior to that of the benchmark combination between wavelet transformation and superparamagnetic clustering (WT-SPC). Additionally, LPP-LSC computing time is six times less than that of the WT-SPC. LPP-LSC obviously demonstrates a win-win spike sorting solution meeting both accuracy and computational cost criteria. LPP and LSC are linear algorithms that help reduce computational burden and thus their combination can be applied into real-time spike analysis. Copyright © 2014 Elsevier B.V. All rights reserved.

Multiscale computations with a wavelet-adaptive algorithm

NASA Astrophysics Data System (ADS)

Rastigejev, Yevgenii Anatolyevich

A wavelet-based adaptive multiresolution algorithm for the numerical solution of multiscale problems governed by partial differential equations is introduced. The main features of the method include fast algorithms for the calculation of wavelet coefficients and approximation of derivatives on nonuniform stencils. The connection between the wavelet order and the size of the stencil is established. The algorithm is based on the mathematically well established wavelet theory. This allows us to provide error estimates of the solution which are used in conjunction with an appropriate threshold criteria to adapt the collocation grid. The efficient data structures for grid representation as well as related computational algorithms to support grid rearrangement procedure are developed. The algorithm is applied to the simulation of phenomena described by Navier-Stokes equations. First, we undertake the study of the ignition and subsequent viscous detonation of a H2 : O2 : Ar mixture in a one-dimensional shock tube. Subsequently, we apply the algorithm to solve the two- and three-dimensional benchmark problem of incompressible flow in a lid-driven cavity at large Reynolds numbers. For these cases we show that solutions of comparable accuracy as the benchmarks are obtained with more than an order of magnitude reduction in degrees of freedom. The simulations show the striking ability of the algorithm to adapt to a solution having different scales at different spatial locations so as to produce accurate results at a relatively low computational cost.

Object-Oriented Implementation of the NAS Parallel Benchmarks using Charm++

NASA Technical Reports Server (NTRS)

Krishnan, Sanjeev; Bhandarkar, Milind; Kale, Laxmikant V.

1996-01-01

This report describes experiences with implementing the NAS Computational Fluid Dynamics benchmarks using a parallel object-oriented language, Charm++. Our main objective in implementing the NAS CFD kernel benchmarks was to develop a code that could be used to easily experiment with different domain decomposition strategies and dynamic load balancing. We also wished to leverage the object-orientation provided by the Charm++ parallel object-oriented language, to develop reusable abstractions that would simplify the process of developing parallel applications. We first describe the Charm++ parallel programming model and the parallel object array abstraction, then go into detail about each of the Scalar Pentadiagonal (SP) and Lower/Upper Triangular (LU) benchmarks, along with performance results. Finally we conclude with an evaluation of the methodology used.

Spatial Statistics for Tumor Cell Counting and Classification

NASA Astrophysics Data System (ADS)

Wirjadi, Oliver; Kim, Yoo-Jin; Breuel, Thomas

To count and classify cells in histological sections is a standard task in histology. One example is the grading of meningiomas, benign tumors of the meninges, which requires to assess the fraction of proliferating cells in an image. As this process is very time consuming when performed manually, automation is required. To address such problems, we propose a novel application of Markov point process methods in computer vision, leading to algorithms for computing the locations of circular objects in images. In contrast to previous algorithms using such spatial statistics methods in image analysis, the present one is fully trainable. This is achieved by combining point process methods with statistical classifiers. Using simulated data, the method proposed in this paper will be shown to be more accurate and more robust to noise than standard image processing methods. On the publicly available SIMCEP benchmark for cell image analysis algorithms, the cell count performance of the present paper is significantly more accurate than results published elsewhere, especially when cells form dense clusters. Furthermore, the proposed system performs as well as a state-of-the-art algorithm for the computer-aided histological grading of meningiomas when combined with a simple k-nearest neighbor classifier for identifying proliferating cells.

Numerical Analysis of Base Flowfield for a Four-Engine Clustered Nozzle Configuration

NASA Technical Reports Server (NTRS)

Wang, Ten-See

1995-01-01

Excessive base heating has been a problem for many launch vehicles. For certain designs such as the direct dump of turbine exhaust inside and at the lip of the nozzle, the potential burning of the turbine exhaust in the base region can be of great concern. Accurate prediction of the base environment at altitudes is therefore very important during the vehicle design phase. Otherwise, undesirable consequences may occur. In this study, the turbulent base flowfield of a cold flow experimental investigation for a four-engine clustered nozzle was numerically benchmarked using a pressure-based computational fluid dynamics (CFD) method. This is a necessary step before the benchmarking of hot flow and combustion flow tests can be considered. Since the medium was unheated air, reasonable prediction of the base pressure distribution at high altitude was the main goal. Several physical phenomena pertaining to the multiengine clustered nozzle base flow physics were deduced from the analysis.

Binary Associative Memories as a Benchmark for Spiking Neuromorphic Hardware

PubMed Central

Stöckel, Andreas; Jenzen, Christoph; Thies, Michael; Rückert, Ulrich

2017-01-01

Large-scale neuromorphic hardware platforms, specialized computer systems for energy efficient simulation of spiking neural networks, are being developed around the world, for example as part of the European Human Brain Project (HBP). Due to conceptual differences, a universal performance analysis of these systems in terms of runtime, accuracy and energy efficiency is non-trivial, yet indispensable for further hard- and software development. In this paper we describe a scalable benchmark based on a spiking neural network implementation of the binary neural associative memory. We treat neuromorphic hardware and software simulators as black-boxes and execute exactly the same network description across all devices. Experiments on the HBP platforms under varying configurations of the associative memory show that the presented method allows to test the quality of the neuron model implementation, and to explain significant deviations from the expected reference output. PMID:28878642

Modified reactive tabu search for the symmetric traveling salesman problems

NASA Astrophysics Data System (ADS)

Lim, Yai-Fung; Hong, Pei-Yee; Ramli, Razamin; Khalid, Ruzelan

2013-09-01

Reactive tabu search (RTS) is an improved method of tabu search (TS) and it dynamically adjusts tabu list size based on how the search is performed. RTS can avoid disadvantage of TS which is in the parameter tuning in tabu list size. In this paper, we proposed a modified RTS approach for solving symmetric traveling salesman problems (TSP). The tabu list size of the proposed algorithm depends on the number of iterations when the solutions do not override the aspiration level to achieve a good balance between diversification and intensification. The proposed algorithm was tested on seven chosen benchmarked problems of symmetric TSP. The performance of the proposed algorithm is compared with that of the TS by using empirical testing, benchmark solution and simple probabilistic analysis in order to validate the quality of solution. The computational results and comparisons show that the proposed algorithm provides a better quality solution than that of the TS.

Technologies of polytechnic education in global benchmark higher education institutions

NASA Astrophysics Data System (ADS)

Kurushina, V. A.; Kurushina, E. V.; Zemenkova, M. Y.

2018-05-01

The Russian polytechnic education is going through the sequence of transformations started with introduction of bachelor and master degrees in the higher education instead of the previous “specialists”. The next stage of reformation in the Russian polytechnic education should imply the growth in quality of teaching and learning experience that is possible to achieve by accumulating the best education practices of the world-class universities using the benchmarking method. This paper gives an overview of some major distinctive features of the foreign benchmark higher education institution and the Russian university of polytechnic profile. The parameters that allowed the authors to select the foreign institution for comparison include the scope of educational profile, industrial specialization, connections with the leading regional corporations, size of the city and number of students. When considering the possibilities of using relevant higher education practices of the world level, the authors emphasize the importance of formation of a new mentality of an engineer, the role of computer technologies in engineering education, the provision of licensed software for the educational process which exceeds the level of a regional Russian university, and successful staff technologies (e.g., inviting “guest” lecturers or having 2-3 lecturers per course).

A Fluid Structure Algorithm with Lagrange Multipliers to Model Free Swimming

NASA Astrophysics Data System (ADS)

Sahin, Mehmet; Dilek, Ezgi

2017-11-01

A new monolithic approach is prosed to solve the fluid-structure interaction (FSI) problem with Lagrange multipliers in order to model free swimming/flying. In the present approach, the fluid domain is modeled by the incompressible Navier-Stokes equations and discretized using an Arbitrary Lagrangian-Eulerian (ALE) formulation based on the stable side-centered unstructured finite volume method. The solid domain is modeled by the constitutive laws for the nonlinear Saint Venant-Kirchhoff material and the classical Galerkin finite element method is used to discretize the governing equations in a Lagrangian frame. In order to impose the body motion/deformation, the distance between the constraint pair nodes is imposed using the Lagrange multipliers, which is independent from the frame of reference. The resulting algebraic linear equations are solved in a fully coupled manner using a dual approach (null space method). The present numerical algorithm is initially validated for the classical FSI benchmark problems and then applied to the free swimming of three linked ellipses. The authors are grateful for the use of the computing resources provided by the National Center for High Performance Computing (UYBHM) under Grant Number 10752009 and the computing facilities at TUBITAK-ULAKBIM, High Performance and Grid Computing Center.

Elementary School Students' Science Talk Ability in Inquiry-Oriented Settings in Taiwan: Test Development, Verification, and Performance Benchmarks

ERIC Educational Resources Information Center

Lin, Sheau-Wen; Liu, Yu; Chen, Shin-Feng; Wang, Jing-Ru; Kao, Huey-Lien

2016-01-01

The purpose of this study was to develop a computer-based measure of elementary students' science talk and to report students' benchmarks. The development procedure had three steps: defining the framework of the test, collecting and identifying key reference sets of science talk, and developing and verifying the science talk instrument. The…

Brainstorming: weighted voting prediction of inhibitors for protein targets.

PubMed

Plewczynski, Dariusz

2011-09-01

The "Brainstorming" approach presented in this paper is a weighted voting method that can improve the quality of predictions generated by several machine learning (ML) methods. First, an ensemble of heterogeneous ML algorithms is trained on available experimental data, then all solutions are gathered and a consensus is built between them. The final prediction is performed using a voting procedure, whereby the vote of each method is weighted according to a quality coefficient calculated using multivariable linear regression (MLR). The MLR optimization procedure is very fast, therefore no additional computational cost is introduced by using this jury approach. Here, brainstorming is applied to selecting actives from large collections of compounds relating to five diverse biological targets of medicinal interest, namely HIV-reverse transcriptase, cyclooxygenase-2, dihydrofolate reductase, estrogen receptor, and thrombin. The MDL Drug Data Report (MDDR) database was used for selecting known inhibitors for these protein targets, and experimental data was then used to train a set of machine learning methods. The benchmark dataset (available at http://bio.icm.edu.pl/∼darman/chemoinfo/benchmark.tar.gz ) can be used for further testing of various clustering and machine learning methods when predicting the biological activity of compounds. Depending on the protein target, the overall recall value is raised by at least 20% in comparison to any single machine learning method (including ensemble methods like random forest) and unweighted simple majority voting procedures.

Comparing, optimizing, and benchmarking quantum-control algorithms in a unifying programming framework

DOE Office of Scientific and Technical Information (OSTI.GOV)

Machnes, S.; Institute for Theoretical Physics, University of Ulm, D-89069 Ulm; Sander, U.

2011-08-15

For paving the way to novel applications in quantum simulation, computation, and technology, increasingly large quantum systems have to be steered with high precision. It is a typical task amenable to numerical optimal control to turn the time course of pulses, i.e., piecewise constant control amplitudes, iteratively into an optimized shape. Here, we present a comparative study of optimal-control algorithms for a wide range of finite-dimensional applications. We focus on the most commonly used algorithms: GRAPE methods which update all controls concurrently, and Krotov-type methods which do so sequentially. Guidelines for their use are given and open research questions aremore » pointed out. Moreover, we introduce a unifying algorithmic framework, DYNAMO (dynamic optimization platform), designed to provide the quantum-technology community with a convenient matlab-based tool set for optimal control. In addition, it gives researchers in optimal-control techniques a framework for benchmarking and comparing newly proposed algorithms with the state of the art. It allows a mix-and-match approach with various types of gradients, update and step-size methods as well as subspace choices. Open-source code including examples is made available at http://qlib.info.« less

Re-analysis of Alaskan benchmark glacier mass-balance data using the index method

USGS Publications Warehouse

Van Beusekom, Ashely E.; O'Nell, Shad R.; March, Rod S.; Sass, Louis C.; Cox, Leif H.

2010-01-01

At Gulkana and Wolverine Glaciers, designated the Alaskan benchmark glaciers, we re-analyzed and re-computed the mass balance time series from 1966 to 2009 to accomplish our goal of making more robust time series. Each glacier's data record was analyzed with the same methods. For surface processes, we estimated missing information with an improved degree-day model. Degree-day models predict ablation from the sum of daily mean temperatures and an empirical degree-day factor. We modernized the traditional degree-day model and derived new degree-day factors in an effort to match the balance time series more closely. We estimated missing yearly-site data with a new balance gradient method. These efforts showed that an additional step needed to be taken at Wolverine Glacier to adjust for non-representative index sites. As with the previously calculated mass balances, the re-analyzed balances showed a continuing trend of mass loss. We noted that the time series, and thus our estimate of the cumulative mass loss over the period of record, was very sensitive to the data input, and suggest the need to add data-collection sites and modernize our weather stations.

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

NASA Astrophysics Data System (ADS)

Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Wormit, Michael; Kussmann, Joerg; Lange, Adrian W.; Behn, Andrew; Deng, Jia; Feng, Xintian; Ghosh, Debashree; Goldey, Matthew; Horn, Paul R.; Jacobson, Leif D.; Kaliman, Ilya; Khaliullin, Rustam Z.; Kuś, Tomasz; Landau, Arie; Liu, Jie; Proynov, Emil I.; Rhee, Young Min; Richard, Ryan M.; Rohrdanz, Mary A.; Steele, Ryan P.; Sundstrom, Eric J.; Woodcock, H. Lee, III; Zimmerman, Paul M.; Zuev, Dmitry; Albrecht, Ben; Alguire, Ethan; Austin, Brian; Beran, Gregory J. O.; Bernard, Yves A.; Berquist, Eric; Brandhorst, Kai; Bravaya, Ksenia B.; Brown, Shawn T.; Casanova, David; Chang, Chun-Min; Chen, Yunqing; Chien, Siu Hung; Closser, Kristina D.; Crittenden, Deborah L.; Diedenhofen, Michael; DiStasio, Robert A., Jr.; Do, Hainam; Dutoi, Anthony D.; Edgar, Richard G.; Fatehi, Shervin; Fusti-Molnar, Laszlo; Ghysels, An; Golubeva-Zadorozhnaya, Anna; Gomes, Joseph; Hanson-Heine, Magnus W. D.; Harbach, Philipp H. P.; Hauser, Andreas W.; Hohenstein, Edward G.; Holden, Zachary C.; Jagau, Thomas-C.; Ji, Hyunjun; Kaduk, Benjamin; Khistyaev, Kirill; Kim, Jaehoon; Kim, Jihan; King, Rollin A.; Klunzinger, Phil; Kosenkov, Dmytro; Kowalczyk, Tim; Krauter, Caroline M.; Lao, Ka Un; Laurent, Adèle D.; Lawler, Keith V.; Levchenko, Sergey V.; Lin, Ching Yeh; Liu, Fenglai; Livshits, Ester; Lochan, Rohini C.; Luenser, Arne; Manohar, Prashant; Manzer, Samuel F.; Mao, Shan-Ping; Mardirossian, Narbe; Marenich, Aleksandr V.; Maurer, Simon A.; Mayhall, Nicholas J.; Neuscamman, Eric; Oana, C. Melania; Olivares-Amaya, Roberto; O'Neill, Darragh P.; Parkhill, John A.; Perrine, Trilisa M.; Peverati, Roberto; Prociuk, Alexander; Rehn, Dirk R.; Rosta, Edina; Russ, Nicholas J.; Sharada, Shaama M.; Sharma, Sandeep; Small, David W.; Sodt, Alexander; Stein, Tamar; Stück, David; Su, Yu-Chuan; Thom, Alex J. W.; Tsuchimochi, Takashi; Vanovschi, Vitalii; Vogt, Leslie; Vydrov, Oleg; Wang, Tao; Watson, Mark A.; Wenzel, Jan; White, Alec; Williams, Christopher F.; Yang, Jun; Yeganeh, Sina; Yost, Shane R.; You, Zhi-Qiang; Zhang, Igor Ying; Zhang, Xing; Zhao, Yan; Brooks, Bernard R.; Chan, Garnet K. L.; Chipman, Daniel M.; Cramer, Christopher J.; Goddard, William A., III; Gordon, Mark S.; Hehre, Warren J.; Klamt, Andreas; Schaefer, Henry F., III; Schmidt, Michael W.; Sherrill, C. David; Truhlar, Donald G.; Warshel, Arieh; Xu, Xin; Aspuru-Guzik, Alán; Baer, Roi; Bell, Alexis T.; Besley, Nicholas A.; Chai, Jeng-Da; Dreuw, Andreas; Dunietz, Barry D.; Furlani, Thomas R.; Gwaltney, Steven R.; Hsu, Chao-Ping; Jung, Yousung; Kong, Jing; Lambrecht, Daniel S.; Liang, WanZhen; Ochsenfeld, Christian; Rassolov, Vitaly A.; Slipchenko, Lyudmila V.; Subotnik, Joseph E.; Van Voorhis, Troy; Herbert, John M.; Krylov, Anna I.; Gill, Peter M. W.; Head-Gordon, Martin

2015-01-01

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.

Learning a peptide-protein binding affinity predictor with kernel ridge regression

PubMed Central

2013-01-01

Background The cellular function of a vast majority of proteins is performed through physical interactions with other biomolecules, which, most of the time, are other proteins. Peptides represent templates of choice for mimicking a secondary structure in order to modulate protein-protein interaction. They are thus an interesting class of therapeutics since they also display strong activity, high selectivity, low toxicity and few drug-drug interactions. Furthermore, predicting peptides that would bind to a specific MHC alleles would be of tremendous benefit to improve vaccine based therapy and possibly generate antibodies with greater affinity. Modern computational methods have the potential to accelerate and lower the cost of drug and vaccine discovery by selecting potential compounds for testing in silico prior to biological validation. Results We propose a specialized string kernel for small bio-molecules, peptides and pseudo-sequences of binding interfaces. The kernel incorporates physico-chemical properties of amino acids and elegantly generalizes eight kernels, comprised of the Oligo, the Weighted Degree, the Blended Spectrum, and the Radial Basis Function. We provide a low complexity dynamic programming algorithm for the exact computation of the kernel and a linear time algorithm for it’s approximation. Combined with kernel ridge regression and SupCK, a novel binding pocket kernel, the proposed kernel yields biologically relevant and good prediction accuracy on the PepX database. For the first time, a machine learning predictor is capable of predicting the binding affinity of any peptide to any protein with reasonable accuracy. The method was also applied to both single-target and pan-specific Major Histocompatibility Complex class II benchmark datasets and three Quantitative Structure Affinity Model benchmark datasets. Conclusion On all benchmarks, our method significantly (p-value ≤ 0.057) outperforms the current state-of-the-art methods at predicting peptide-protein binding affinities. The proposed approach is flexible and can be applied to predict any quantitative biological activity. Moreover, generating reliable peptide-protein binding affinities will also improve system biology modelling of interaction pathways. Lastly, the method should be of value to a large segment of the research community with the potential to accelerate the discovery of peptide-based drugs and facilitate vaccine development. The proposed kernel is freely available at http://graal.ift.ulaval.ca/downloads/gs-kernel/. PMID:23497081

DOE Office of Scientific and Technical Information (OSTI.GOV)

Frayce, D.; Khayat, R.E.; Derdouri, A.

The dual reciprocity boundary element method (DRBEM) is implemented to solve three-dimensional transient heat conduction problems in the presence of arbitrary sources, typically as these problems arise in materials processing. The DRBEM has a major advantage over conventional BEM, since it avoids the computation of volume integrals. These integrals stem from transient, nonlinear, and/or source terms. Thus there is no need to discretize the inner domain, since only a number of internal points are needed for the computation. The validity of the method is assessed upon comparison with results from benchmark problems where analytical solutions exist. There is generally goodmore » agreement. Comparison against finite element results is also favorable. Calculations are carried out in order to assess the influence of the number and location of internal nodes. The influence of the ratio of the numbers of internal to boundary nodes is also examined.« less

Alternative Modal Basis Selection Procedures For Reduced-Order Nonlinear Random Response Simulation

NASA Technical Reports Server (NTRS)

Przekop, Adam; Guo, Xinyun; Rizi, Stephen A.

2012-01-01

Three procedures to guide selection of an efficient modal basis in a nonlinear random response analysis are examined. One method is based only on proper orthogonal decomposition, while the other two additionally involve smooth orthogonal decomposition. Acoustic random response problems are employed to assess the performance of the three modal basis selection approaches. A thermally post-buckled beam exhibiting snap-through behavior, a shallowly curved arch in the auto-parametric response regime and a plate structure are used as numerical test articles. The results of a computationally taxing full-order analysis in physical degrees of freedom are taken as the benchmark for comparison with the results from the three reduced-order analyses. For the cases considered, all three methods are shown to produce modal bases resulting in accurate and computationally efficient reduced-order nonlinear simulations.

Simple calculation of ab initio melting curves: Application to aluminum.

PubMed

Robert, Grégory; Legrand, Philippe; Arnault, Philippe; Desbiens, Nicolas; Clérouin, Jean

2015-03-01

We present a simple, fast, and promising method to compute the melting curves of materials with ab initio molecular dynamics. It is based on the two-phase thermodynamic model of Lin et al [J. Chem. Phys. 119, 11792 (2003)] and its improved version given by Desjarlais [Phys. Rev. E 88, 062145 (2013)]. In this model, the velocity autocorrelation function is utilized to calculate the contribution of the nuclei motion to the entropy of the solid and liquid phases. It is then possible to find the thermodynamic conditions of equal Gibbs free energy between these phases, defining the melting curve. The first benchmark on the face-centered cubic melting curve of aluminum from 0 to 300 GPa demonstrates how to obtain an accuracy of 5%-10%, comparable to the most sophisticated methods, for a much lower computational cost.

Protein-protein interaction predictions using text mining methods.

PubMed

Papanikolaou, Nikolas; Pavlopoulos, Georgios A; Theodosiou, Theodosios; Iliopoulos, Ioannis

2015-03-01

It is beyond any doubt that proteins and their interactions play an essential role in most complex biological processes. The understanding of their function individually, but also in the form of protein complexes is of a great importance. Nowadays, despite the plethora of various high-throughput experimental approaches for detecting protein-protein interactions, many computational methods aiming to predict new interactions have appeared and gained interest. In this review, we focus on text-mining based computational methodologies, aiming to extract information for proteins and their interactions from public repositories such as literature and various biological databases. We discuss their strengths, their weaknesses and how they complement existing experimental techniques by simultaneously commenting on the biological databases which hold such information and the benchmark datasets that can be used for evaluating new tools. Copyright © 2014 Elsevier Inc. All rights reserved.

DSMC Simulations of Hypersonic Flows and Comparison With Experiments

NASA Technical Reports Server (NTRS)

Moss, James N.; Bird, Graeme A.; Markelov, Gennady N.

2004-01-01

This paper presents computational results obtained with the direct simulation Monte Carlo (DSMC) method for several biconic test cases in which shock interactions and flow separation-reattachment are key features of the flow. Recent ground-based experiments have been performed for several biconic configurations, and surface heating rate and pressure measurements have been proposed for code validation studies. The present focus is to expand on the current validating activities for a relatively new DSMC code called DS2V that Bird (second author) has developed. Comparisons with experiments and other computations help clarify the agreement currently being achieved between computations and experiments and to identify the range of measurement variability of the proposed validation data when benchmarked with respect to the current computations. For the test cases with significant vibrational nonequilibrium, the effect of the vibrational energy surface accommodation on heating and other quantities is demonstrated.

Convolutional Neural Network on Embedded Linux(trademark) System-on-Chip: A Methodology and Performance Benchmark

DTIC Science & Technology

2016-05-01

A9 CPU and 15 W for the i7 CPU. A method of accelerating this computation is by using a customized hardware unit called a field- programmable gate...implementation of custom logic to accelerate com- putational workloads. This FPGA fabric, in addition to the standard programmable logic, contains 220...chip; field- programmable gate array Daniel Gebhardt U U U U 18 (619) 553-2786 INITIAL DISTRIBUTION 84300 Library (2) 85300 Archive/Stock (1

Convolutional Neural Network on Embedded Linux System-on-Chip: A Methodology and Performance Benchmark

DTIC Science & Technology

2016-05-01

A9 CPU and 15 W for the i7 CPU. A method of accelerating this computation is by using a customized hardware unit called a field- programmable gate...implementation of custom logic to accelerate com- putational workloads. This FPGA fabric, in addition to the standard programmable logic, contains 220...chip; field- programmable gate array Daniel Gebhardt U U U U 18 (619) 553-2786 INITIAL DISTRIBUTION 84300 Library (2) 85300 Archive/Stock (1

Three-dimensional viscous design methodology for advanced technology aircraft supersonic inlet systems

NASA Technical Reports Server (NTRS)

Anderson, B. H.

1983-01-01

A broad program to develop advanced, reliable, and user oriented three-dimensional viscous design techniques for supersonic inlet systems, and encourage their transfer into the general user community is discussed. Features of the program include: (1) develop effective methods of computing three-dimensional flows within a zonal modeling methodology; (2) ensure reasonable agreement between said analysis and selective sets of benchmark validation data; (3) develop user orientation into said analysis; and (4) explore and develop advanced numerical methodology.

Standardised Benchmarking in the Quest for Orthologs

PubMed Central

Altenhoff, Adrian M.; Boeckmann, Brigitte; Capella-Gutierrez, Salvador; Dalquen, Daniel A.; DeLuca, Todd; Forslund, Kristoffer; Huerta-Cepas, Jaime; Linard, Benjamin; Pereira, Cécile; Pryszcz, Leszek P.; Schreiber, Fabian; Sousa da Silva, Alan; Szklarczyk, Damian; Train, Clément-Marie; Bork, Peer; Lecompte, Odile; von Mering, Christian; Xenarios, Ioannis; Sjölander, Kimmen; Juhl Jensen, Lars; Martin, Maria J.; Muffato, Matthieu; Gabaldón, Toni; Lewis, Suzanna E.; Thomas, Paul D.; Sonnhammer, Erik; Dessimoz, Christophe

2016-01-01

The identification of evolutionarily related genes across different species—orthologs in particular—forms the backbone of many comparative, evolutionary, and functional genomic analyses. Achieving high accuracy in orthology inference is thus essential. Yet the true evolutionary history of genes, required to ascertain orthology, is generally unknown. Furthermore, orthologs are used for very different applications across different phyla, with different requirements in terms of the precision-recall trade-off. As a result, assessing the performance of orthology inference methods remains difficult for both users and method developers. Here, we present a community effort to establish standards in orthology benchmarking and facilitate orthology benchmarking through an automated web-based service (http://orthology.benchmarkservice.org). Using this new service, we characterise the performance of 15 well-established orthology inference methods and resources on a battery of 20 different benchmarks. Standardised benchmarking provides a way for users to identify the most effective methods for the problem at hand, sets a minimal requirement for new tools and resources, and guides the development of more accurate orthology inference methods. PMID:27043882

A hybrid flower pollination algorithm based modified randomized location for multi-threshold medical image segmentation.

PubMed

Wang, Rui; Zhou, Yongquan; Zhao, Chengyan; Wu, Haizhou

2015-01-01

Multi-threshold image segmentation is a powerful image processing technique that is used for the preprocessing of pattern recognition and computer vision. However, traditional multilevel thresholding methods are computationally expensive because they involve exhaustively searching the optimal thresholds to optimize the objective functions. To overcome this drawback, this paper proposes a flower pollination algorithm with a randomized location modification. The proposed algorithm is used to find optimal threshold values for maximizing Otsu's objective functions with regard to eight medical grayscale images. When benchmarked against other state-of-the-art evolutionary algorithms, the new algorithm proves itself to be robust and effective through numerical experimental results including Otsu's objective values and standard deviations.

A direct method to solve optimal knots of B-spline curves: An application for non-uniform B-spline curves fitting.

PubMed

Dung, Van Than; Tjahjowidodo, Tegoeh

2017-01-01

B-spline functions are widely used in many industrial applications such as computer graphic representations, computer aided design, computer aided manufacturing, computer numerical control, etc. Recently, there exist some demands, e.g. in reverse engineering (RE) area, to employ B-spline curves for non-trivial cases that include curves with discontinuous points, cusps or turning points from the sampled data. The most challenging task in these cases is in the identification of the number of knots and their respective locations in non-uniform space in the most efficient computational cost. This paper presents a new strategy for fitting any forms of curve by B-spline functions via local algorithm. A new two-step method for fast knot calculation is proposed. In the first step, the data is split using a bisecting method with predetermined allowable error to obtain coarse knots. Secondly, the knots are optimized, for both locations and continuity levels, by employing a non-linear least squares technique. The B-spline function is, therefore, obtained by solving the ordinary least squares problem. The performance of the proposed method is validated by using various numerical experimental data, with and without simulated noise, which were generated by a B-spline function and deterministic parametric functions. This paper also discusses the benchmarking of the proposed method to the existing methods in literature. The proposed method is shown to be able to reconstruct B-spline functions from sampled data within acceptable tolerance. It is also shown that, the proposed method can be applied for fitting any types of curves ranging from smooth ones to discontinuous ones. In addition, the method does not require excessive computational cost, which allows it to be used in automatic reverse engineering applications.

State-to-state reactive scattering in six dimensions using reactant-product decoupling: OH + H2 → H2O + H (J = 0).

PubMed

Cvitaš, Marko T; Althorpe, Stuart C

2011-01-14

We extend to full dimensionality a recently developed wave packet method [M. T. Cvitaš and S. C. Althorpe, J. Phys. Chem. A 113, 4557 (2009)] for computing the state-to-state quantum dynamics of AB + CD → ABC + D reactions and also increase the computational efficiency of the method. This is done by introducing a new set of product coordinates, by applying the Crank-Nicholson approximation to the angular kinetic energy part of the split-operator propagator and by using a symmetry-adapted basis-to-grid transformation to evaluate integrals over the potential energy surface. The newly extended method is tested on the benchmark OH + H(2) → H(2)O + H reaction, where it allows us to obtain accurately converged state-to-state reaction probabilities (on the Wu-Schatz-Fang-Lendvay-Harding potential energy surface) with modest computational effort. These methodological advances will make possible efficient calculations of state-to-state differential cross sections on this system in the near future.

Combining self- and cross-docking as benchmark tools: the performance of DockBench in the D3R Grand Challenge 2

NASA Astrophysics Data System (ADS)

Salmaso, Veronica; Sturlese, Mattia; Cuzzolin, Alberto; Moro, Stefano

2018-01-01

Molecular docking is a powerful tool in the field of computer-aided molecular design. In particular, it is the technique of choice for the prediction of a ligand pose within its target binding site. A multitude of docking methods is available nowadays, whose performance may vary depending on the data set. Therefore, some non-trivial choices should be made before starting a docking simulation. In the same framework, the selection of the target structure to use could be challenging, since the number of available experimental structures is increasing. Both issues have been explored within this work. The pose prediction of a pool of 36 compounds provided by D3R Grand Challenge 2 organizers was preceded by a pipeline to choose the best protein/docking-method couple for each blind ligand. An integrated benchmark approach including ligand shape comparison and cross-docking evaluations was implemented inside our DockBench software. The results are encouraging and show that bringing attention to the choice of the docking simulation fundamental components improves the results of the binding mode predictions.

Hydrogen Abstraction by Chlorine Atom from Small Organic Molecules Containing Amino Acid Functionalities: An Assessment of Theoretical Procedures

NASA Astrophysics Data System (ADS)

Taylor, Mark S.; Ivanic, Sandra A.; Wood, Geoffrey P. F.; Easton, Christopher J.; Bacskay, George B.; Radom, Leo

2009-07-01

A high-level quantum chemistry investigation has been carried out for the abstraction by chlorine atom of hydrogen from methane and five monosubstituted methanes, chosen to reflect the chemical functionalities contained in amino acids and peptides. A modified W1' procedure is used to calculate benchmark barriers and reaction energies for the six reactions. The reactions demonstrate a broad range of barrier heights and reaction energies, which can be rationalized using curve-crossing and molecular orbital theory models. In addition, the performance of a range of computationally less demanding electronic structure methods is assessed for calculating the energy profiles for the six reactions. It is found that the G3X(MP2)-RAD procedure compares best with the W1' benchmark, demonstrating a mean absolute deviation (MAD) from W1' of 2.1 kJ mol-1. The more economical RMP2/G3XLarge and UB2-PLYP/G3XLarge methods are also shown to perform well, with MADs from W1' of 2.9 and 3.0 kJ mol-1, respectively.

PMLB: a large benchmark suite for machine learning evaluation and comparison.

PubMed

Olson, Randal S; La Cava, William; Orzechowski, Patryk; Urbanowicz, Ryan J; Moore, Jason H

2017-01-01

The selection, development, or comparison of machine learning methods in data mining can be a difficult task based on the target problem and goals of a particular study. Numerous publicly available real-world and simulated benchmark datasets have emerged from different sources, but their organization and adoption as standards have been inconsistent. As such, selecting and curating specific benchmarks remains an unnecessary burden on machine learning practitioners and data scientists. The present study introduces an accessible, curated, and developing public benchmark resource to facilitate identification of the strengths and weaknesses of different machine learning methodologies. We compare meta-features among the current set of benchmark datasets in this resource to characterize the diversity of available data. Finally, we apply a number of established machine learning methods to the entire benchmark suite and analyze how datasets and algorithms cluster in terms of performance. From this study, we find that existing benchmarks lack the diversity to properly benchmark machine learning algorithms, and there are several gaps in benchmarking problems that still need to be considered. This work represents another important step towards understanding the limitations of popular benchmarking suites and developing a resource that connects existing benchmarking standards to more diverse and efficient standards in the future.

Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries.

PubMed

Brorsen, Kurt R; Yang, Yang; Hammes-Schiffer, Sharon

2017-08-03

Nuclear quantum effects such as zero point energy play a critical role in computational chemistry and often are included as energetic corrections following geometry optimizations. The nuclear-electronic orbital (NEO) multicomponent density functional theory (DFT) method treats select nuclei, typically protons, quantum mechanically on the same level as the electrons. Electron-proton correlation is highly significant, and inadequate treatments lead to highly overlocalized nuclear densities. A recently developed electron-proton correlation functional, epc17, has been shown to provide accurate nuclear densities for molecular systems. Herein, the NEO-DFT/epc17 method is used to compute the proton affinities for a set of molecules and to examine the role of nuclear quantum effects on the equilibrium geometry of FHF - . The agreement of the computed results with experimental and benchmark values demonstrates the promise of this approach for including nuclear quantum effects in calculations of proton affinities, pK a 's, optimized geometries, and reaction paths.

Deterministically estimated fission source distributions for Monte Carlo k-eigenvalue problems

DOE PAGES

Biondo, Elliott D.; Davidson, Gregory G.; Pandya, Tara M.; ...

2018-04-30

The standard Monte Carlo (MC) k-eigenvalue algorithm involves iteratively converging the fission source distribution using a series of potentially time-consuming inactive cycles before quantities of interest can be tallied. One strategy for reducing the computational time requirements of these inactive cycles is the Sourcerer method, in which a deterministic eigenvalue calculation is performed to obtain an improved initial guess for the fission source distribution. This method has been implemented in the Exnihilo software suite within SCALE using the SPNSPN or SNSN solvers in Denovo and the Shift MC code. The efficacy of this method is assessed with different Denovo solutionmore » parameters for a series of typical k-eigenvalue problems including small criticality benchmarks, full-core reactors, and a fuel cask. Here it is found that, in most cases, when a large number of histories per cycle are required to obtain a detailed flux distribution, the Sourcerer method can be used to reduce the computational time requirements of the inactive cycles.« less

Discontinuous Galerkin Approaches for Stokes Flow and Flow in Porous Media

NASA Astrophysics Data System (ADS)

Lehmann, Ragnar; Kaus, Boris; Lukacova, Maria

2014-05-01

Firstly, we present results of a study comparing two different numerical approaches for solving the Stokes equations with strongly varying viscosity: the continuous Galerkin (i.e., FEM) and the discontinuous Galerkin (DG) method. Secondly, we show how the latter method can be extended and applied to flow in porous media governed by Darcy's law. Nonlinearities in the viscosity or other material parameters can lead to discontinuities in the velocity-pressure solution that may not be approximated well with continuous elements. The DG method allows for discontinuities across interior edges of the underlying mesh. Furthermore, depending on the chosen basis functions, it naturally enforces local mass conservation, i.e., in every mesh cell. Computationally, it provides the capability to locally adapt the polynomial degree and needs communication only between directly adjacent mesh cells making it highly flexible and easy to parallelize. The methods are compared for several geophysically relevant benchmarking setups and discussed with respect to speed, accuracy, computational efficiency.

Deterministically estimated fission source distributions for Monte Carlo k-eigenvalue problems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biondo, Elliott D.; Davidson, Gregory G.; Pandya, Tara M.

The standard Monte Carlo (MC) k-eigenvalue algorithm involves iteratively converging the fission source distribution using a series of potentially time-consuming inactive cycles before quantities of interest can be tallied. One strategy for reducing the computational time requirements of these inactive cycles is the Sourcerer method, in which a deterministic eigenvalue calculation is performed to obtain an improved initial guess for the fission source distribution. This method has been implemented in the Exnihilo software suite within SCALE using the SPNSPN or SNSN solvers in Denovo and the Shift MC code. The efficacy of this method is assessed with different Denovo solutionmore » parameters for a series of typical k-eigenvalue problems including small criticality benchmarks, full-core reactors, and a fuel cask. Here it is found that, in most cases, when a large number of histories per cycle are required to obtain a detailed flux distribution, the Sourcerer method can be used to reduce the computational time requirements of the inactive cycles.« less

Curvature computation in volume-of-fluid method based on point-cloud sampling

NASA Astrophysics Data System (ADS)

Kassar, Bruno B. M.; Carneiro, João N. E.; Nieckele, Angela O.

2018-01-01

This work proposes a novel approach to compute interface curvature in multiphase flow simulation based on Volume of Fluid (VOF) method. It is well documented in the literature that curvature and normal vector computation in VOF may lack accuracy mainly due to abrupt changes in the volume fraction field across the interfaces. This may cause deterioration on the interface tension forces estimates, often resulting in inaccurate results for interface tension dominated flows. Many techniques have been presented over the last years in order to enhance accuracy in normal vectors and curvature estimates including height functions, parabolic fitting of the volume fraction, reconstructing distance functions, coupling Level Set method with VOF, convolving the volume fraction field with smoothing kernels among others. We propose a novel technique based on a representation of the interface by a cloud of points. The curvatures and the interface normal vectors are computed geometrically at each point of the cloud and projected onto the Eulerian grid in a Front-Tracking manner. Results are compared to benchmark data and significant reduction on spurious currents as well as improvement in the pressure jump are observed. The method was developed in the open source suite OpenFOAM® extending its standard VOF implementation, the interFoam solver.

An Application-Based Performance Characterization of the Columbia Supercluster

NASA Technical Reports Server (NTRS)

Biswas, Rupak; Djomehri, Jahed M.; Hood, Robert; Jin, Hoaqiang; Kiris, Cetin; Saini, Subhash

2005-01-01

Columbia is a 10,240-processor supercluster consisting of 20 Altix nodes with 512 processors each, and currently ranked as the second-fastest computer in the world. In this paper, we present the performance characteristics of Columbia obtained on up to four computing nodes interconnected via the InfiniBand and/or NUMAlink4 communication fabrics. We evaluate floating-point performance, memory bandwidth, message passing communication speeds, and compilers using a subset of the HPC Challenge benchmarks, and some of the NAS Parallel Benchmarks including the multi-zone versions. We present detailed performance results for three scientific applications of interest to NASA, one from molecular dynamics, and two from computational fluid dynamics. Our results show that both the NUMAlink4 and the InfiniBand hold promise for application scaling to a large number of processors.

On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

DOE Office of Scientific and Technical Information (OSTI.GOV)

McKechnie, Scott; Booth, George H.; Cohen, Aron J.

The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density-functional theory (DFT) and wave function methods: Hartree-Fock theory (HF), second-order Møller-Plesset perturbation theory (MP2) and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionizationmore » energies obtained from total energy diff calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.« less

Plutonium Critical Mass Curve Comparison to Mass at Upper Subcritical Limit (USL) Using Whisper

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alwin, Jennifer Louise; Zhang, Ning

Whisper is computational software designed to assist the nuclear criticality safety analyst with validation studies with the MCNP ® Monte Carlo radiation transport package. Standard approaches to validation rely on the selection of benchmarks based upon expert judgment. Whisper uses sensitivity/uncertainty (S/U) methods to select relevant benchmarks to a particular application or set of applications being analyzed. Using these benchmarks, Whisper computes a calculational margin. Whisper attempts to quantify the margin of subcriticality (MOS) from errors in software and uncertainties in nuclear data. The combination of the Whisper-derived calculational margin and MOS comprise the baseline upper subcritical limit (USL), tomore » which an additional margin may be applied by the nuclear criticality safety analyst as appropriate to ensure subcriticality. A series of critical mass curves for plutonium, similar to those found in Figure 31 of LA-10860-MS, have been generated using MCNP6.1.1 and the iterative parameter study software, WORM_Solver. The baseline USL for each of the data points of the curves was then computed using Whisper 1.1. The USL was then used to determine the equivalent mass for plutonium metal-water system. ANSI/ANS-8.1 states that it is acceptable to use handbook data, such as the data directly from the LA-10860-MS, as it is already considered validated (Section 4.3 4) “Use of subcritical limit data provided in ANSI/ANS standards or accepted reference publications does not require further validation.”). This paper attempts to take a novel approach to visualize traditional critical mass curves and allows comparison with the amount of mass for which the k eff is equal to the USL (calculational margin + margin of subcriticality). However, the intent is to plot the critical mass data along with USL, not to suggest that already accepted handbook data should have new and more rigorous requirements for validation.« less

Validation and Performance Comparison of Numerical Codes for Tsunami Inundation

NASA Astrophysics Data System (ADS)

Velioglu, D.; Kian, R.; Yalciner, A. C.; Zaytsev, A.

2015-12-01

In inundation zones, tsunami motion turns from wave motion to flow of water. Modelling of this phenomenon is a complex problem since there are many parameters affecting the tsunami flow. In this respect, the performance of numerical codes that analyze tsunami inundation patterns becomes important. The computation of water surface elevation is not sufficient for proper analysis of tsunami behaviour in shallow water zones and on land and hence for the development of mitigation strategies. Velocity and velocity patterns are also crucial parameters and have to be computed at the highest accuracy. There are numerous numerical codes to be used for simulating tsunami inundation. In this study, FLOW 3D and NAMI DANCE codes are selected for validation and performance comparison. Flow 3D simulates linear and nonlinear propagating surface waves as well as long waves by solving three-dimensional Navier-Stokes (3D-NS) equations. FLOW 3D is used specificaly for flood problems. NAMI DANCE uses finite difference computational method to solve linear and nonlinear forms of shallow water equations (NSWE) in long wave problems, specifically tsunamis. In this study, these codes are validated and their performances are compared using two benchmark problems which are discussed in 2015 National Tsunami Hazard Mitigation Program (NTHMP) Annual meeting in Portland, USA. One of the problems is an experiment of a single long-period wave propagating up a piecewise linear slope and onto a small-scale model of the town of Seaside, Oregon. Other benchmark problem is an experiment of a single solitary wave propagating up a triangular shaped shelf with an island feature located at the offshore point of the shelf. The computed water surface elevation and velocity data are compared with the measured data. The comparisons showed that both codes are in fairly good agreement with each other and benchmark data. All results are presented with discussions and comparisons. The research leading to these results has received funding from the European Union's Seventh Framework Programme (FP7/2007-2013) under grant agreement No 603839 (Project ASTARTE - Assessment, Strategy and Risk Reduction for Tsunamis in Europe)

BIOSSES: a semantic sentence similarity estimation system for the biomedical domain.

PubMed

Sogancioglu, Gizem; Öztürk, Hakime; Özgür, Arzucan

2017-07-15

The amount of information available in textual format is rapidly increasing in the biomedical domain. Therefore, natural language processing (NLP) applications are becoming increasingly important to facilitate the retrieval and analysis of these data. Computing the semantic similarity between sentences is an important component in many NLP tasks including text retrieval and summarization. A number of approaches have been proposed for semantic sentence similarity estimation for generic English. However, our experiments showed that such approaches do not effectively cover biomedical knowledge and produce poor results for biomedical text. We propose several approaches for sentence-level semantic similarity computation in the biomedical domain, including string similarity measures and measures based on the distributed vector representations of sentences learned in an unsupervised manner from a large biomedical corpus. In addition, ontology-based approaches are presented that utilize general and domain-specific ontologies. Finally, a supervised regression based model is developed that effectively combines the different similarity computation metrics. A benchmark data set consisting of 100 sentence pairs from the biomedical literature is manually annotated by five human experts and used for evaluating the proposed methods. The experiments showed that the supervised semantic sentence similarity computation approach obtained the best performance (0.836 correlation with gold standard human annotations) and improved over the state-of-the-art domain-independent systems up to 42.6% in terms of the Pearson correlation metric. A web-based system for biomedical semantic sentence similarity computation, the source code, and the annotated benchmark data set are available at: http://tabilab.cmpe.boun.edu.tr/BIOSSES/ . gizemsogancioglu@gmail.com or arzucan.ozgur@boun.edu.tr. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com

Benchmark for Peak Detection Algorithms in Fiber Bragg Grating Interrogation and a New Neural Network for its Performance Improvement

PubMed Central

Negri, Lucas; Nied, Ademir; Kalinowski, Hypolito; Paterno, Aleksander

2011-01-01

This paper presents a benchmark for peak detection algorithms employed in fiber Bragg grating spectrometric interrogation systems. The accuracy, precision, and computational performance of currently used algorithms and those of a new proposed artificial neural network algorithm are compared. Centroid and gaussian fitting algorithms are shown to have the highest precision but produce systematic errors that depend on the FBG refractive index modulation profile. The proposed neural network displays relatively good precision with reduced systematic errors and improved computational performance when compared to other networks. Additionally, suitable algorithms may be chosen with the general guidelines presented. PMID:22163806

DOE Office of Scientific and Technical Information (OSTI.GOV)

Faillace, E.R.; Cheng, J.J.; Yu, C.

A series of benchmarking runs were conducted so that results obtained with the RESRAD code could be compared against those obtained with six pathway analysis models used to determine the radiation dose to an individual living on a radiologically contaminated site. The RESRAD computer code was benchmarked against five other computer codes - GENII-S, GENII, DECOM, PRESTO-EPA-CPG, and PATHRAE-EPA - and the uncodified methodology presented in the NUREG/CR-5512 report. Estimated doses for the external gamma pathway; the dust inhalation pathway; and the soil, food, and water ingestion pathways were calculated for each methodology by matching, to the extent possible, inputmore » parameters such as occupancy, shielding, and consumption factors.« less

A Comparison of Automatic Parallelization Tools/Compilers on the SGI Origin 2000 Using the NAS Benchmarks

NASA Technical Reports Server (NTRS)

Saini, Subhash; Frumkin, Michael; Hribar, Michelle; Jin, Hao-Qiang; Waheed, Abdul; Yan, Jerry

1998-01-01

Porting applications to new high performance parallel and distributed computing platforms is a challenging task. Since writing parallel code by hand is extremely time consuming and costly, porting codes would ideally be automated by using some parallelization tools and compilers. In this paper, we compare the performance of the hand written NAB Parallel Benchmarks against three parallel versions generated with the help of tools and compilers: 1) CAPTools: an interactive computer aided parallelization too] that generates message passing code, 2) the Portland Group's HPF compiler and 3) using compiler directives with the native FORTAN77 compiler on the SGI Origin2000.

Theory comparison and numerical benchmarking on neoclassical toroidal viscosity torque

NASA Astrophysics Data System (ADS)

Wang, Zhirui; Park, Jong-Kyu; Liu, Yueqiang; Logan, Nikolas; Kim, Kimin; Menard, Jonathan E.

2014-04-01

Systematic comparison and numerical benchmarking have been successfully carried out among three different approaches of neoclassical toroidal viscosity (NTV) theory and the corresponding codes: IPEC-PENT is developed based on the combined NTV theory but without geometric simplifications [Park et al., Phys. Rev. Lett. 102, 065002 (2009)]; MARS-Q includes smoothly connected NTV formula [Shaing et al., Nucl. Fusion 50, 025022 (2010)] based on Shaing's analytic formulation in various collisionality regimes; MARS-K, originally computing the drift kinetic energy, is upgraded to compute the NTV torque based on the equivalence between drift kinetic energy and NTV torque [J.-K. Park, Phys. Plasma 18, 110702 (2011)]. The derivation and numerical results both indicate that the imaginary part of drift kinetic energy computed by MARS-K is equivalent to the NTV torque in IPEC-PENT. In the benchmark of precession resonance between MARS-Q and MARS-K/IPEC-PENT, the agreement and correlation between the connected NTV formula and the combined NTV theory in different collisionality regimes are shown for the first time. Additionally, both IPEC-PENT and MARS-K indicate the importance of the bounce harmonic resonance which can greatly enhance the NTV torque when E ×B drift frequency reaches the bounce resonance condition.

Evaluation of direct and indirect additive manufacture of maxillofacial prostheses.

PubMed

Eggbeer, Dominic; Bibb, Richard; Evans, Peter; Ji, Lu

2012-09-01

The efficacy of computer-aided technologies in the design and manufacture of maxillofacial prostheses has not been fully proven. This paper presents research into the evaluation of direct and indirect additive manufacture of a maxillofacial prosthesis against conventional laboratory-based techniques. An implant/magnet-retained nasal prosthesis case from a UK maxillofacial unit was selected as a case study. A benchmark prosthesis was fabricated using conventional laboratory-based techniques for comparison against additive manufactured prostheses. For the computer-aided workflow, photogrammetry, computer-aided design and additive manufacture (AM) methods were evaluated in direct prosthesis body fabrication and indirect production using an additively manufactured mould. Qualitative analysis of position, shape, colour and edge quality was undertaken. Mechanical testing to ISO standards was also used to compare the silicone rubber used in the conventional prosthesis with the AM material. Critical evaluation has shown that utilising a computer-aided work-flow can produce a prosthesis body that is comparable to that produced using existing best practice. Technical limitations currently prevent the direct fabrication method demonstrated in this paper from being clinically viable. This research helps prosthesis providers understand the application of a computer-aided approach and guides technology developers and researchers to address the limitations identified.

Analysis of impact of general-purpose graphics processor units in supersonic flow modeling

NASA Astrophysics Data System (ADS)

Emelyanov, V. N.; Karpenko, A. G.; Kozelkov, A. S.; Teterina, I. V.; Volkov, K. N.; Yalozo, A. V.

2017-06-01

Computational methods are widely used in prediction of complex flowfields associated with off-normal situations in aerospace engineering. Modern graphics processing units (GPU) provide architectures and new programming models that enable to harness their large processing power and to design computational fluid dynamics (CFD) simulations at both high performance and low cost. Possibilities of the use of GPUs for the simulation of external and internal flows on unstructured meshes are discussed. The finite volume method is applied to solve three-dimensional unsteady compressible Euler and Navier-Stokes equations on unstructured meshes with high resolution numerical schemes. CUDA technology is used for programming implementation of parallel computational algorithms. Solutions of some benchmark test cases on GPUs are reported, and the results computed are compared with experimental and computational data. Approaches to optimization of the CFD code related to the use of different types of memory are considered. Speedup of solution on GPUs with respect to the solution on central processor unit (CPU) is compared. Performance measurements show that numerical schemes developed achieve 20-50 speedup on GPU hardware compared to CPU reference implementation. The results obtained provide promising perspective for designing a GPU-based software framework for applications in CFD.

Global height datum unification: a new approach in gravity potential space

NASA Astrophysics Data System (ADS)

Ardalan, A. A.; Safari, A.

2005-12-01

The problem of “global height datum unification” is solved in the gravity potential space based on: (1) high-resolution local gravity field modeling, (2) geocentric coordinates of the reference benchmark, and (3) a known value of the geoid’s potential. The high-resolution local gravity field model is derived based on a solution of the fixed-free two-boundary-value problem of the Earth’s gravity field using (a) potential difference values (from precise leveling), (b) modulus of the gravity vector (from gravimetry), (c) astronomical longitude and latitude (from geodetic astronomy and/or combination of (GNSS) Global Navigation Satellite System observations with total station measurements), (d) and satellite altimetry. Knowing the height of the reference benchmark in the national height system and its geocentric GNSS coordinates, and using the derived high-resolution local gravity field model, the gravity potential value of the zero point of the height system is computed. The difference between the derived gravity potential value of the zero point of the height system and the geoid’s potential value is computed. This potential difference gives the offset of the zero point of the height system from geoid in the “potential space”, which is transferred into “geometry space” using the transformation formula derived in this paper. The method was applied to the computation of the offset of the zero point of the Iranian height datum from the geoid’s potential value W 0=62636855.8 m2/s2. According to the geometry space computations, the height datum of Iran is 0.09 m below the geoid.

HyspIRI Low Latency Concept and Benchmarks

NASA Technical Reports Server (NTRS)

Mandl, Dan

2010-01-01

Topics include HyspIRI low latency data ops concept, HyspIRI data flow, ongoing efforts, experiment with Web Coverage Processing Service (WCPS) approach to injecting new algorithms into SensorWeb, low fidelity HyspIRI IPM testbed, compute cloud testbed, open cloud testbed environment, Global Lambda Integrated Facility (GLIF) and OCC collaboration with Starlight, delay tolerant network (DTN) protocol benchmarking, and EO-1 configuration for preliminary DTN prototype.

Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods

DOE PAGES

Motta, Mario; Ceperley, David M.; Chan, Garnet Kin-Lic; ...

2017-09-28

We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A variety of modern many-body methods are employed, with exhaustive cross-checks and validation. Approaches for reaching the continuous space limit and the thermodynamic limit are investigated, proposed, and tested. The detailed comparisons provide a benchmark for assessing the current state of the art in many-body computation, and for the development of new methods. The ground-state energy per atom in the linear chain is accurately determined versus bond length, with a confidence bound given on all uncertainties.

Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Motta, Mario; Ceperley, David M.; Chan, Garnet Kin-Lic

We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A variety of modern many-body methods are employed, with exhaustive cross-checks and validation. Approaches for reaching the continuous space limit and the thermodynamic limit are investigated, proposed, and tested. The detailed comparisons provide a benchmark for assessing the current state of the art in many-body computation, and for the development of new methods. The ground-state energy per atom in the linear chain is accurately determined versus bond length, with a confidence bound given on all uncertainties.

A finite element method to correct deformable image registration errors in low-contrast regions

NASA Astrophysics Data System (ADS)

Zhong, Hualiang; Kim, Jinkoo; Li, Haisen; Nurushev, Teamour; Movsas, Benjamin; Chetty, Indrin J.

2012-06-01

Image-guided adaptive radiotherapy requires deformable image registration to map radiation dose back and forth between images. The purpose of this study is to develop a novel method to improve the accuracy of an intensity-based image registration algorithm in low-contrast regions. A computational framework has been developed in this study to improve the quality of the ‘demons’ registration. For each voxel in the registration's target image, the standard deviation of image intensity in a neighborhood of this voxel was calculated. A mask for high-contrast regions was generated based on their standard deviations. In the masked regions, a tetrahedral mesh was refined recursively so that a sufficient number of tetrahedral nodes in these regions can be selected as driving nodes. An elastic system driven by the displacements of the selected nodes was formulated using a finite element method (FEM) and implemented on the refined mesh. The displacements of these driving nodes were generated with the ‘demons’ algorithm. The solution of the system was derived using a conjugated gradient method, and interpolated to generate a displacement vector field for the registered images. The FEM correction method was compared with the ‘demons’ algorithm on the computed tomography (CT) images of lung and prostate patients. The performance of the FEM correction relating to the ‘demons’ registration was analyzed based on the physical property of their deformation maps, and quantitatively evaluated through a benchmark model developed specifically for this study. Compared to the benchmark model, the ‘demons’ registration has the maximum error of 1.2 cm, which can be corrected by the FEM to 0.4 cm, and the average error of the ‘demons’ registration is reduced from 0.17 to 0.11 cm. For the CT images of lung and prostate patients, the deformation maps generated by the ‘demons’ algorithm were found unrealistic at several places. In these places, the displacement differences between the ‘demons’ registrations and their FEM corrections were found in the range of 0.4 and 1.1 cm. The mesh refinement and FEM simulation were implemented in a single thread application which requires about 45 min of computation time on a 2.6 GHz computer. This study has demonstrated that the FEM can be integrated with intensity-based image registration algorithms to improve their registration accuracy, especially in low-contrast regions.

Molecular simulation of small Knudsen number flows

NASA Astrophysics Data System (ADS)

Fei, Fei; Fan, Jing

2012-11-01

The direct simulation Monte Carlo (DSMC) method is a powerful particle-based method for modeling gas flows. It works well for relatively large Knudsen (Kn) numbers, typically larger than 0.01, but quickly becomes computationally intensive as Kn decreases due to its time step and cell size limitations. An alternative approach was proposed to relax or remove these limitations, based on replacing pairwise collisions with a stochastic model corresponding to the Fokker-Planck equation [J. Comput. Phys., 229, 1077 (2010); J. Fluid Mech., 680, 574 (2011)]. Similar to the DSMC method, the downside of that approach suffers from computationally statistical noise. To solve the problem, a diffusion-based information preservation (D-IP) method has been developed. The main idea is to track the motion of a simulated molecule from the diffusive standpoint, and obtain the flow velocity and temperature through sampling and averaging the IP quantities. To validate the idea and the corresponding model, several benchmark problems with Kn ˜ 10-3-10-4 have been investigated. It is shown that the IP calculations are not only accurate, but also efficient because they make possible using a time step and cell size over an order of magnitude larger than the mean collision time and mean free path, respectively.

PFLOTRAN Verification: Development of a Testing Suite to Ensure Software Quality

NASA Astrophysics Data System (ADS)

Hammond, G. E.; Frederick, J. M.

2016-12-01

In scientific computing, code verification ensures the reliability and numerical accuracy of a model simulation by comparing the simulation results to experimental data or known analytical solutions. The model is typically defined by a set of partial differential equations with initial and boundary conditions, and verification ensures whether the mathematical model is solved correctly by the software. Code verification is especially important if the software is used to model high-consequence systems which cannot be physically tested in a fully representative environment [Oberkampf and Trucano (2007)]. Justified confidence in a particular computational tool requires clarity in the exercised physics and transparency in its verification process with proper documentation. We present a quality assurance (QA) testing suite developed by Sandia National Laboratories that performs code verification for PFLOTRAN, an open source, massively-parallel subsurface simulator. PFLOTRAN solves systems of generally nonlinear partial differential equations describing multiphase, multicomponent and multiscale reactive flow and transport processes in porous media. PFLOTRAN's QA test suite compares the numerical solutions of benchmark problems in heat and mass transport against known, closed-form, analytical solutions, including documentation of the exercised physical process models implemented in each PFLOTRAN benchmark simulation. The QA test suite development strives to follow the recommendations given by Oberkampf and Trucano (2007), which describes four essential elements in high-quality verification benchmark construction: (1) conceptual description, (2) mathematical description, (3) accuracy assessment, and (4) additional documentation and user information. Several QA tests within the suite will be presented, including details of the benchmark problems and their closed-form analytical solutions, implementation of benchmark problems in PFLOTRAN simulations, and the criteria used to assess PFLOTRAN's performance in the code verification procedure. References Oberkampf, W. L., and T. G. Trucano (2007), Verification and Validation Benchmarks, SAND2007-0853, 67 pgs., Sandia National Laboratories, Albuquerque, NM.

Computational Modeling of Micro-Crack Induced Attenuation in CFRP Composites

NASA Technical Reports Server (NTRS)

Roberts, R. A.; Leckey, C. A. C.

2012-01-01

A computational study is performed to determine the contribution to ultrasound attenuation in carbon fiber reinforced polymer composite laminates of linear elastic scattering by matrix micro-cracking. Multiple scattering approximations are benchmarked against exact computational approaches. Results support linear scattering as the source of observed increased attenuation in the presence of micro-cracking.

Weak Galerkin finite element methods for Darcy flow: Anisotropy and heterogeneity

NASA Astrophysics Data System (ADS)

Lin, Guang; Liu, Jiangguo; Mu, Lin; Ye, Xiu

2014-11-01

This paper presents a family of weak Galerkin finite element methods (WGFEMs) for Darcy flow computation. The WGFEMs are new numerical methods that rely on the novel concept of discrete weak gradients. The WGFEMs solve for pressure unknowns both in element interiors and on the mesh skeleton. The numerical velocity is then obtained from the discrete weak gradient of the numerical pressure. The new methods are quite different than many existing numerical methods in that they are locally conservative by design, the resulting discrete linear systems are symmetric and positive-definite, and there is no need for tuning problem-dependent penalty factors. We test the WGFEMs on benchmark problems to demonstrate the strong potential of these new methods in handling strong anisotropy and heterogeneity in Darcy flow.

New core-reflector boundary conditions for transient nodal reactor calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, E.K.; Kim, C.H.; Joo, H.K.

1995-09-01

New core-reflector boundary conditions designed for the exclusion of the reflector region in transient nodal reactor calculations are formulated. Spatially flat frequency approximations for the temporal neutron behavior and two types of transverse leakage approximations in the reflector region are introduced to solve the transverse-integrated time-dependent one-dimensional diffusion equation and then to obtain relationships between net current and flux at the core-reflector interfaces. To examine the effectiveness of new core-reflector boundary conditions in transient nodal reactor computations, nodal expansion method (NEM) computations with and without explicit representation of the reflector are performed for Laboratorium fuer Reaktorregelung und Anlagen (LRA) boilingmore » water reactor (BWR) and Nuclear Energy Agency Committee on Reactor Physics (NEACRP) pressurized water reactor (PWR) rod ejection kinetics benchmark problems. Good agreement between two NEM computations is demonstrated in all the important transient parameters of two benchmark problems. A significant amount of CPU time saving is also demonstrated with the boundary condition model with transverse leakage (BCMTL) approximations in the reflector region. In the three-dimensional LRA BWR, the BCMTL and the explicit reflector model computations differ by {approximately}4% in transient peak power density while the BCMTL results in >40% of CPU time saving by excluding both the axial and the radial reflector regions from explicit computational nodes. In the NEACRP PWR problem, which includes six different transient cases, the largest difference is 24.4% in the transient maximum power in the one-node-per-assembly B1 transient results. This difference in the transient maximum power of the B1 case is shown to reduce to 11.7% in the four-node-per-assembly computations. As for the computing time, BCMTL is shown to reduce the CPU time >20% in all six transient cases of the NEACRP PWR.« less

Benchmarking routine psychological services: a discussion of challenges and methods.

PubMed

Delgadillo, Jaime; McMillan, Dean; Leach, Chris; Lucock, Mike; Gilbody, Simon; Wood, Nick

2014-01-01

Policy developments in recent years have led to important changes in the level of access to evidence-based psychological treatments. Several methods have been used to investigate the effectiveness of these treatments in routine care, with different approaches to outcome definition and data analysis. To present a review of challenges and methods for the evaluation of evidence-based treatments delivered in routine mental healthcare. This is followed by a case example of a benchmarking method applied in primary care. High, average and poor performance benchmarks were calculated through a meta-analysis of published data from services working under the Improving Access to Psychological Therapies (IAPT) Programme in England. Pre-post treatment effect sizes (ES) and confidence intervals were estimated to illustrate a benchmarking method enabling services to evaluate routine clinical outcomes. High, average and poor performance ES for routine IAPT services were estimated to be 0.91, 0.73 and 0.46 for depression (using PHQ-9) and 1.02, 0.78 and 0.52 for anxiety (using GAD-7). Data from one specific IAPT service exemplify how to evaluate and contextualize routine clinical performance against these benchmarks. The main contribution of this report is to summarize key recommendations for the selection of an adequate set of psychometric measures, the operational definition of outcomes, and the statistical evaluation of clinical performance. A benchmarking method is also presented, which may enable a robust evaluation of clinical performance against national benchmarks. Some limitations concerned significant heterogeneity among data sources, and wide variations in ES and data completeness.

Numerical method of lines for the relaxational dynamics of nematic liquid crystals.

PubMed

Bhattacharjee, A K; Menon, Gautam I; Adhikari, R

2008-08-01

We propose an efficient numerical scheme, based on the method of lines, for solving the Landau-de Gennes equations describing the relaxational dynamics of nematic liquid crystals. Our method is computationally easy to implement, balancing requirements of efficiency and accuracy. We benchmark our method through the study of the following problems: the isotropic-nematic interface, growth of nematic droplets in the isotropic phase, and the kinetics of coarsening following a quench into the nematic phase. Our results, obtained through solutions of the full coarse-grained equations of motion with no approximations, provide a stringent test of the de Gennes ansatz for the isotropic-nematic interface, illustrate the anisotropic character of droplets in the nucleation regime, and validate dynamical scaling in the coarsening regime.

Low rank approximation method for efficient Green's function calculation of dissipative quantum transport

NASA Astrophysics Data System (ADS)

Zeng, Lang; He, Yu; Povolotskyi, Michael; Liu, XiaoYan; Klimeck, Gerhard; Kubis, Tillmann

2013-06-01

In this work, the low rank approximation concept is extended to the non-equilibrium Green's function (NEGF) method to achieve a very efficient approximated algorithm for coherent and incoherent electron transport. This new method is applied to inelastic transport in various semiconductor nanodevices. Detailed benchmarks with exact NEGF solutions show (1) a very good agreement between approximated and exact NEGF results, (2) a significant reduction of the required memory, and (3) a large reduction of the computational time (a factor of speed up as high as 150 times is observed). A non-recursive solution of the inelastic NEGF transport equations of a 1000 nm long resistor on standard hardware illustrates nicely the capability of this new method.

The integral line-beam method for gamma skyshine analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shultis, J.K.; Faw, R.E.; Bassett, M.S.

1991-03-01

This paper presents a refinement of a simplified method, based on line-beam response functions, for performing skyshine calculations for shielded and collimated gamma-ray sources. New coefficients for an empirical fit to the line-beam response function are provided and a prescription for making the response function continuous in energy and emission direction is introduced. For a shielded source, exponential attenuation and a buildup factor correction for scattered photons in the shield are used. Results of the new integral line-beam method of calculation are compared to a variety of benchmark experimental data and calculations and are found to give generally excellent agreementmore » at a small fraction of the computational expense required by other skyshine methods.« less

Quantum lattice model solver HΦ

NASA Astrophysics Data System (ADS)

Kawamura, Mitsuaki; Yoshimi, Kazuyoshi; Misawa, Takahiro; Yamaji, Youhei; Todo, Synge; Kawashima, Naoki

2017-08-01

HΦ [aitch-phi ] is a program package based on the Lanczos-type eigenvalue solution applicable to a broad range of quantum lattice models, i.e., arbitrary quantum lattice models with two-body interactions, including the Heisenberg model, the Kitaev model, the Hubbard model and the Kondo-lattice model. While it works well on PCs and PC-clusters, HΦ also runs efficiently on massively parallel computers, which considerably extends the tractable range of the system size. In addition, unlike most existing packages, HΦ supports finite-temperature calculations through the method of thermal pure quantum (TPQ) states. In this paper, we explain theoretical background and user-interface of HΦ. We also show the benchmark results of HΦ on supercomputers such as the K computer at RIKEN Advanced Institute for Computational Science (AICS) and SGI ICE XA (Sekirei) at the Institute for the Solid State Physics (ISSP).

The electronegativity equalization method and the split charge equilibration applied to organic systems: parametrization, validation, and comparison.

PubMed

Verstraelen, Toon; Van Speybroeck, Veronique; Waroquier, Michel

2009-07-28

An extensive benchmark of the electronegativity equalization method (EEM) and the split charge equilibration (SQE) model on a very diverse set of organic molecules is presented. These models efficiently compute atomic partial charges and are used in the development of polarizable force fields. The predicted partial charges that depend on empirical parameters are calibrated to reproduce results from quantum mechanical calculations. Recently, SQE is presented as an extension of the EEM to obtain the correct size dependence of the molecular polarizability. In this work, 12 parametrization protocols are applied to each model and the optimal parameters are benchmarked systematically. The training data for the empirical parameters comprise of MP2/Aug-CC-pVDZ calculations on 500 organic molecules containing the elements H, C, N, O, F, S, Cl, and Br. These molecules have been selected by an ingenious and autonomous protocol from an initial set of almost 500,000 small organic molecules. It is clear that the SQE model outperforms the EEM in all benchmark assessments. When using Hirshfeld-I charges for the calibration, the SQE model optimally reproduces the molecular electrostatic potential from the ab initio calculations. Applications on chain molecules, i.e., alkanes, alkenes, and alpha alanine helices, confirm that the EEM gives rise to a divergent behavior for the polarizability, while the SQE model shows the correct trends. We conclude that the SQE model is an essential component of a polarizable force field, showing several advantages over the original EEM.

Overview of the Aeroelastic Prediction Workshop

NASA Technical Reports Server (NTRS)

Heeg, Jennifer; Chwalowski, Pawel; Schuster, David M.; Dalenbring, Mats

2013-01-01

The AIAA Aeroelastic Prediction Workshop (AePW) was held in April, 2012, bringing together communities of aeroelasticians and computational fluid dynamicists. The objective in conducting this workshop on aeroelastic prediction was to assess state-of-the-art computational aeroelasticity methods as practical tools for the prediction of static and dynamic aeroelastic phenomena. No comprehensive aeroelastic benchmarking validation standard currently exists, greatly hindering validation and state-of-the-art assessment objectives. The workshop was a step towards assessing the state of the art in computational aeroelasticity. This was an opportunity to discuss and evaluate the effectiveness of existing computer codes and modeling techniques for unsteady flow, and to identify computational and experimental areas needing additional research and development. Three configurations served as the basis for the workshop, providing different levels of geometric and flow field complexity. All cases considered involved supercritical airfoils at transonic conditions. The flow fields contained oscillating shocks and in some cases, regions of separation. The computational tools principally employed Reynolds-Averaged Navier Stokes solutions. The successes and failures of the computations and the experiments are examined in this paper.

Band structure analysis of leaky Bloch waves in 2D phononic crystal plates.

PubMed

Mazzotti, Matteo; Miniaci, Marco; Bartoli, Ivan

2017-02-01

A hybrid Finite Element-Plane Wave Expansion method is presented for the band structure analysis of phononic crystal plates with two dimensional lattice that are in contact with acoustic half-spaces. The method enables the computation of both real (propagative) and imaginary (attenuation) components of the Bloch wavenumber at any given frequency. Three numerical applications are presented: a benchmark dispersion analysis for an oil-loaded Titanium isotropic plate, the band structure analysis of a water-loaded Tungsten slab with square cylindrical cavities and a phononic crystal plate composed of Aurum cylinders embedded in an epoxy matrix. Copyright © 2016 Elsevier B.V. All rights reserved.

A Lagrangian model for the age of tracer in surface water

NASA Astrophysics Data System (ADS)

Ding, Yu; Liu, Haifei; Yi, Yujun

The age of tracer is a spatio-temporal scale, indicating the transition time of solute particles, which is helpful to monitor and manage the pollutant leakage accidents. In this study, an effective Lagrangian model for the age of tracer is developed based on the lattice Boltzmann method in D2Q5 lattices. A tracer age problem in an asymmetrical circular reservoir is then employed as a benchmark test to verify this method. Then it is applied to computing the age of tracers under two different reservoir operation schemes in the Danjiangkou Reservoir, the drinking water source for the Middle Route of South-to-North Water Transfer Project.

Improved Fractal Space Filling Curves Hybrid Optimization Algorithm for Vehicle Routing Problem.

PubMed

Yue, Yi-xiang; Zhang, Tong; Yue, Qun-xing

2015-01-01

Vehicle Routing Problem (VRP) is one of the key issues in optimization of modern logistics system. In this paper, a modified VRP model with hard time window is established and a Hybrid Optimization Algorithm (HOA) based on Fractal Space Filling Curves (SFC) method and Genetic Algorithm (GA) is introduced. By incorporating the proposed algorithm, SFC method can find an initial and feasible solution very fast; GA is used to improve the initial solution. Thereafter, experimental software was developed and a large number of experimental computations from Solomon's benchmark have been studied. The experimental results demonstrate the feasibility and effectiveness of the HOA.

Theoretical research program to study chemical reactions in AOTV bow shock tubes

NASA Technical Reports Server (NTRS)

Taylor, P.

1986-01-01

Progress in the development of computational methods for the characterization of chemical reactions in aerobraking orbit transfer vehicle (AOTV) propulsive flows is reported. Two main areas of code development were undertaken: (1) the implementation of CASSCF (complete active space self-consistent field) and SCF (self-consistent field) analytical first derivatives on the CRAY X-MP; and (2) the installation of the complete set of electronic structure codes on the CRAY 2. In the area of application calculations the main effort was devoted to performing full configuration-interaction calculations and using these results to benchmark other methods. Preprints describing some of the systems studied are included.

Improved Fractal Space Filling Curves Hybrid Optimization Algorithm for Vehicle Routing Problem

PubMed Central

Yue, Yi-xiang; Zhang, Tong; Yue, Qun-xing

2015-01-01

Vehicle Routing Problem (VRP) is one of the key issues in optimization of modern logistics system. In this paper, a modified VRP model with hard time window is established and a Hybrid Optimization Algorithm (HOA) based on Fractal Space Filling Curves (SFC) method and Genetic Algorithm (GA) is introduced. By incorporating the proposed algorithm, SFC method can find an initial and feasible solution very fast; GA is used to improve the initial solution. Thereafter, experimental software was developed and a large number of experimental computations from Solomon's benchmark have been studied. The experimental results demonstrate the feasibility and effectiveness of the HOA. PMID:26167171

Benchmarking methods and data sets for ligand enrichment assessment in virtual screening.

PubMed

Xia, Jie; Tilahun, Ermias Lemma; Reid, Terry-Elinor; Zhang, Liangren; Wang, Xiang Simon

2015-01-01

Retrospective small-scale virtual screening (VS) based on benchmarking data sets has been widely used to estimate ligand enrichments of VS approaches in the prospective (i.e. real-world) efforts. However, the intrinsic differences of benchmarking sets to the real screening chemical libraries can cause biased assessment. Herein, we summarize the history of benchmarking methods as well as data sets and highlight three main types of biases found in benchmarking sets, i.e. "analogue bias", "artificial enrichment" and "false negative". In addition, we introduce our recent algorithm to build maximum-unbiased benchmarking sets applicable to both ligand-based and structure-based VS approaches, and its implementations to three important human histone deacetylases (HDACs) isoforms, i.e. HDAC1, HDAC6 and HDAC8. The leave-one-out cross-validation (LOO CV) demonstrates that the benchmarking sets built by our algorithm are maximum-unbiased as measured by property matching, ROC curves and AUCs. Copyright © 2014 Elsevier Inc. All rights reserved.

Benchmarking Methods and Data Sets for Ligand Enrichment Assessment in Virtual Screening

PubMed Central

Xia, Jie; Tilahun, Ermias Lemma; Reid, Terry-Elinor; Zhang, Liangren; Wang, Xiang Simon

2014-01-01

Retrospective small-scale virtual screening (VS) based on benchmarking data sets has been widely used to estimate ligand enrichments of VS approaches in the prospective (i.e. real-world) efforts. However, the intrinsic differences of benchmarking sets to the real screening chemical libraries can cause biased assessment. Herein, we summarize the history of benchmarking methods as well as data sets and highlight three main types of biases found in benchmarking sets, i.e. “analogue bias”, “artificial enrichment” and “false negative”. In addition, we introduced our recent algorithm to build maximum-unbiased benchmarking sets applicable to both ligand-based and structure-based VS approaches, and its implementations to three important human histone deacetylase (HDAC) isoforms, i.e. HDAC1, HDAC6 and HDAC8. The Leave-One-Out Cross-Validation (LOO CV) demonstrates that the benchmarking sets built by our algorithm are maximum-unbiased in terms of property matching, ROC curves and AUCs. PMID:25481478

Can data-driven benchmarks be used to set the goals of healthy people 2010?

PubMed Central

Allison, J; Kiefe, C I; Weissman, N W

1999-01-01

OBJECTIVES: Expert panels determined the public health goals of Healthy People 2000 subjectively. The present study examined whether data-driven benchmarks provide a better alternative. METHODS: We developed the "pared-mean" method to define from data the best achievable health care practices. We calculated the pared-mean benchmark for screening mammography from the 1994 National Health Interview Survey, using the metropolitan statistical area as the "provider" unit. Beginning with the best-performing provider and adding providers in descending sequence, we established the minimum provider subset that included at least 10% of all women surveyed on this question. The pared-mean benchmark is then the proportion of women in this subset who received mammography. RESULTS: The pared-mean benchmark for screening mammography was 71%, compared with the Healthy People 2000 goal of 60%. CONCLUSIONS: For Healthy People 2010, benchmarks derived from data reflecting the best available care provide viable alternatives to consensus-derived targets. We are currently pursuing additional refinements to the data-driven pared-mean benchmark approach. PMID:9987466

Benchmarking to improve the quality of cystic fibrosis care.

PubMed

Schechter, Michael S

2012-11-01

Benchmarking involves the ascertainment of healthcare programs with most favorable outcomes as a means to identify and spread effective strategies for delivery of care. The recent interest in the development of patient registries for patients with cystic fibrosis (CF) has been fueled in part by an interest in using them to facilitate benchmarking. This review summarizes reports of how benchmarking has been operationalized in attempts to improve CF care. Although certain goals of benchmarking can be accomplished with an exclusive focus on registry data analysis, benchmarking programs in Germany and the United States have supplemented these data analyses with exploratory interactions and discussions to better understand successful approaches to care and encourage their spread throughout the care network. Benchmarking allows the discovery and facilitates the spread of effective approaches to care. It provides a pragmatic alternative to traditional research methods such as randomized controlled trials, providing insights into methods that optimize delivery of care and allowing judgments about the relative effectiveness of different therapeutic approaches.

A shortest-path graph kernel for estimating gene product semantic similarity.

PubMed

Alvarez, Marco A; Qi, Xiaojun; Yan, Changhui

2011-07-29

Existing methods for calculating semantic similarity between gene products using the Gene Ontology (GO) often rely on external resources, which are not part of the ontology. Consequently, changes in these external resources like biased term distribution caused by shifting of hot research topics, will affect the calculation of semantic similarity. One way to avoid this problem is to use semantic methods that are "intrinsic" to the ontology, i.e. independent of external knowledge. We present a shortest-path graph kernel (spgk) method that relies exclusively on the GO and its structure. In spgk, a gene product is represented by an induced subgraph of the GO, which consists of all the GO terms annotating it. Then a shortest-path graph kernel is used to compute the similarity between two graphs. In a comprehensive evaluation using a benchmark dataset, spgk compares favorably with other methods that depend on external resources. Compared with simUI, a method that is also intrinsic to GO, spgk achieves slightly better results on the benchmark dataset. Statistical tests show that the improvement is significant when the resolution and EC similarity correlation coefficient are used to measure the performance, but is insignificant when the Pfam similarity correlation coefficient is used. Spgk uses a graph kernel method in polynomial time to exploit the structure of the GO to calculate semantic similarity between gene products. It provides an alternative to both methods that use external resources and "intrinsic" methods with comparable performance.

ICASE/LaRC Workshop on Benchmark Problems in Computational Aeroacoustics (CAA)

NASA Technical Reports Server (NTRS)

Hardin, Jay C. (Editor); Ristorcelli, J. Ray (Editor); Tam, Christopher K. W. (Editor)

1995-01-01

The proceedings of the Benchmark Problems in Computational Aeroacoustics Workshop held at NASA Langley Research Center are the subject of this report. The purpose of the Workshop was to assess the utility of a number of numerical schemes in the context of the unusual requirements of aeroacoustical calculations. The schemes were assessed from the viewpoint of dispersion and dissipation -- issues important to long time integration and long distance propagation in aeroacoustics. Also investigated were the effect of implementation of different boundary conditions. The Workshop included a forum in which practical engineering problems related to computational aeroacoustics were discussed. This discussion took the form of a dialogue between an industrial panel and the workshop participants and was an effort to suggest the direction of evolution of this field in the context of current engineering needs.

A Privacy-Preserving Platform for User-Centric Quantitative Benchmarking

NASA Astrophysics Data System (ADS)

Herrmann, Dominik; Scheuer, Florian; Feustel, Philipp; Nowey, Thomas; Federrath, Hannes

We propose a centralised platform for quantitative benchmarking of key performance indicators (KPI) among mutually distrustful organisations. Our platform offers users the opportunity to request an ad-hoc benchmarking for a specific KPI within a peer group of their choice. Architecture and protocol are designed to provide anonymity to its users and to hide the sensitive KPI values from other clients and the central server. To this end, we integrate user-centric peer group formation, exchangeable secure multi-party computation protocols, short-lived ephemeral key pairs as pseudonyms, and attribute certificates. We show by empirical evaluation of a prototype that the performance is acceptable for reasonably sized peer groups.

featsel: A framework for benchmarking of feature selection algorithms and cost functions

NASA Astrophysics Data System (ADS)

Reis, Marcelo S.; Estrela, Gustavo; Ferreira, Carlos Eduardo; Barrera, Junior

In this paper, we introduce featsel, a framework for benchmarking of feature selection algorithms and cost functions. This framework allows the user to deal with the search space as a Boolean lattice and has its core coded in C++ for computational efficiency purposes. Moreover, featsel includes Perl scripts to add new algorithms and/or cost functions, generate random instances, plot graphs and organize results into tables. Besides, this framework already comes with dozens of algorithms and cost functions for benchmarking experiments. We also provide illustrative examples, in which featsel outperforms the popular Weka workbench in feature selection procedures on data sets from the UCI Machine Learning Repository.

Algorithm and Architecture Independent Benchmarking with SEAK

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tallent, Nathan R.; Manzano Franco, Joseph B.; Gawande, Nitin A.

2016-05-23

Many applications of high performance embedded computing are limited by performance or power bottlenecks. We have designed the Suite for Embedded Applications & Kernels (SEAK), a new benchmark suite, (a) to capture these bottlenecks in a way that encourages creative solutions; and (b) to facilitate rigorous, objective, end-user evaluation for their solutions. To avoid biasing solutions toward existing algorithms, SEAK benchmarks use a mission-centric (abstracted from a particular algorithm) and goal-oriented (functional) specification. To encourage solutions that are any combination of software or hardware, we use an end-user black-box evaluation that can capture tradeoffs between performance, power, accuracy, size, andmore » weight. The tradeoffs are especially informative for procurement decisions. We call our benchmarks future proof because each mission-centric interface and evaluation remains useful despite shifting algorithmic preferences. It is challenging to create both concise and precise goal-oriented specifications for mission-centric problems. This paper describes the SEAK benchmark suite and presents an evaluation of sample solutions that highlights power and performance tradeoffs.« less

Parareal in time 3D numerical solver for the LWR Benchmark neutron diffusion transient model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baudron, Anne-Marie, E-mail: anne-marie.baudron@cea.fr; CEA-DRN/DMT/SERMA, CEN-Saclay, 91191 Gif sur Yvette Cedex; Lautard, Jean-Jacques, E-mail: jean-jacques.lautard@cea.fr

2014-12-15

In this paper we present a time-parallel algorithm for the 3D neutrons calculation of a transient model in a nuclear reactor core. The neutrons calculation consists in numerically solving the time dependent diffusion approximation equation, which is a simplified transport equation. The numerical resolution is done with finite elements method based on a tetrahedral meshing of the computational domain, representing the reactor core, and time discretization is achieved using a θ-scheme. The transient model presents moving control rods during the time of the reaction. Therefore, cross-sections (piecewise constants) are taken into account by interpolations with respect to the velocity ofmore » the control rods. The parallelism across the time is achieved by an adequate use of the parareal in time algorithm to the handled problem. This parallel method is a predictor corrector scheme that iteratively combines the use of two kinds of numerical propagators, one coarse and one fine. Our method is made efficient by means of a coarse solver defined with large time step and fixed position control rods model, while the fine propagator is assumed to be a high order numerical approximation of the full model. The parallel implementation of our method provides a good scalability of the algorithm. Numerical results show the efficiency of the parareal method on large light water reactor transient model corresponding to the Langenbuch–Maurer–Werner benchmark.« less

3D Space Radiation Transport in a Shielded ICRU Tissue Sphere

NASA Technical Reports Server (NTRS)

Wilson, John W.; Slaba, Tony C.; Badavi, Francis F.; Reddell, Brandon D.; Bahadori, Amir A.

2014-01-01

A computationally efficient 3DHZETRN code capable of simulating High Charge (Z) and Energy (HZE) and light ions (including neutrons) under space-like boundary conditions with enhanced neutron and light ion propagation was recently developed for a simple homogeneous shield object. Monte Carlo benchmarks were used to verify the methodology in slab and spherical geometry, and the 3D corrections were shown to provide significant improvement over the straight-ahead approximation in some cases. In the present report, the new algorithms with well-defined convergence criteria are extended to inhomogeneous media within a shielded tissue slab and a shielded tissue sphere and tested against Monte Carlo simulation to verify the solution methods. The 3D corrections are again found to more accurately describe the neutron and light ion fluence spectra as compared to the straight-ahead approximation. These computationally efficient methods provide a basis for software capable of space shield analysis and optimization.

A state interaction spin-orbit coupling density matrix renormalization group method

NASA Astrophysics Data System (ADS)

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

2016-06-01

We describe a state interaction spin-orbit (SISO) coupling method using density matrix renormalization group (DMRG) wavefunctions and the spin-orbit mean-field (SOMF) operator. We implement our DMRG-SISO scheme using a spin-adapted algorithm that computes transition density matrices between arbitrary matrix product states. To demonstrate the potential of the DMRG-SISO scheme we present accurate benchmark calculations for the zero-field splitting of the copper and gold atoms, comparing to earlier complete active space self-consistent-field and second-order complete active space perturbation theory results in the same basis. We also compute the effects of spin-orbit coupling on the spin-ladder of the iron-sulfur dimer complex [Fe2S2(SCH3)4]3-, determining the splitting of the lowest quartet and sextet states. We find that the magnitude of the zero-field splitting for the higher quartet and sextet states approaches a significant fraction of the Heisenberg exchange parameter.

NLO renormalization in the Hamiltonian truncation

NASA Astrophysics Data System (ADS)

Elias-Miró, Joan; Rychkov, Slava; Vitale, Lorenzo G.

2017-09-01

Hamiltonian truncation (also known as "truncated spectrum approach") is a numerical technique for solving strongly coupled quantum field theories, in which the full Hilbert space is truncated to a finite-dimensional low-energy subspace. The accuracy of the method is limited only by the available computational resources. The renormalization program improves the accuracy by carefully integrating out the high-energy states, instead of truncating them away. In this paper, we develop the most accurate ever variant of Hamiltonian Truncation, which implements renormalization at the cubic order in the interaction strength. The novel idea is to interpret the renormalization procedure as a result of integrating out exactly a certain class of high-energy "tail states." We demonstrate the power of the method with high-accuracy computations in the strongly coupled two-dimensional quartic scalar theory and benchmark it against other existing approaches. Our work will also be useful for the future goal of extending Hamiltonian truncation to higher spacetime dimensions.

Sub-Selective Quantization for Learning Binary Codes in Large-Scale Image Search.

PubMed

Li, Yeqing; Liu, Wei; Huang, Junzhou

2018-06-01

Recently with the explosive growth of visual content on the Internet, large-scale image search has attracted intensive attention. It has been shown that mapping high-dimensional image descriptors to compact binary codes can lead to considerable efficiency gains in both storage and performing similarity computation of images. However, most existing methods still suffer from expensive training devoted to large-scale binary code learning. To address this issue, we propose a sub-selection based matrix manipulation algorithm, which can significantly reduce the computational cost of code learning. As case studies, we apply the sub-selection algorithm to several popular quantization techniques including cases using linear and nonlinear mappings. Crucially, we can justify the resulting sub-selective quantization by proving its theoretic properties. Extensive experiments are carried out on three image benchmarks with up to one million samples, corroborating the efficacy of the sub-selective quantization method in terms of image retrieval.

The halogen bond: Nature and applications

NASA Astrophysics Data System (ADS)

Costa, Paulo J.

2017-10-01

The halogen bond, corresponding to an attractive interaction between an electrophilic region in a halogen (X) and a nucleophile (B) yielding a R-X⋯B contact, found applications in many fields such as supramolecular chemistry, crystal engineering, medicinal chemistry, and chemical biology. Their large range of applications also led to an increased interest in their study using computational methods aiming not only at understanding the phenomena at a fundamental level, but also to help in the interpretation of results and guide the experimental work. Herein, a succinct overview of the recent theoretical and experimental developments is given starting by discussing the nature of the halogen bond and the latest theoretical insights on this topic. Then, the effects of the surrounding environment on halogen bonds are presented followed by a presentation of the available method benchmarks. Finally, recent experimental applications where the contribution of computational chemistry was fundamental are discussed, thus highlighting the synergy between the lab and modeling techniques.

Ensuring the validity of calculated subcritical limits

DOE Office of Scientific and Technical Information (OSTI.GOV)

Clark, H.K.

1977-01-01

The care taken at the Savannah River Laboratory and Plant to ensure the validity of calculated subcritical limits is described. Close attention is given to ANSI N16.1-1975, ''Validation of Calculational Methods for Nuclear Criticality Safety.'' The computer codes used for criticality safety computations, which are listed and are briefly described, have been placed in the SRL JOSHUA system to facilitate calculation and to reduce input errors. A driver module, KOKO, simplifies and standardizes input and links the codes together in various ways. For any criticality safety evaluation, correlations of the calculational methods are made with experiment to establish bias. Occasionallymore » subcritical experiments are performed expressly to provide benchmarks. Calculated subcritical limits contain an adequate but not excessive margin to allow for uncertainty in the bias. The final step in any criticality safety evaluation is the writing of a report describing the calculations and justifying the margin.« less

User and Performance Impacts from Franklin Upgrades

DOE Office of Scientific and Technical Information (OSTI.GOV)

He, Yun

2009-05-10

The NERSC flagship computer Cray XT4 system"Franklin" has gone through three major upgrades: quad core upgrade, CLE 2.1 upgrade, and IO upgrade, during the past year. In this paper, we will discuss the various aspects of the user impacts such as user access, user environment, and user issues etc from these upgrades. The performance impacts on the kernel benchmarks and selected application benchmarks will also be presented.

Implementation of BT, SP, LU, and FT of NAS Parallel Benchmarks in Java

NASA Technical Reports Server (NTRS)

Schultz, Matthew; Frumkin, Michael; Jin, Hao-Qiang; Yan, Jerry

2000-01-01

A number of Java features make it an attractive but a debatable choice for High Performance Computing. We have implemented benchmarks working on single structured grid BT,SP,LU and FT in Java. The performance and scalability of the Java code shows that a significant improvement in Java compiler technology and in Java thread implementation are necessary for Java to compete with Fortran in HPC applications.

Quality management benchmarking: FDA compliance in pharmaceutical industry.

PubMed

Jochem, Roland; Landgraf, Katja

2010-01-01

By analyzing and comparing industry and business best practice, processes can be optimized and become more successful mainly because efficiency and competitiveness increase. This paper aims to focus on some examples. Case studies are used to show knowledge exchange in the pharmaceutical industry. Best practice solutions were identified in two companies using a benchmarking method and five-stage model. Despite large administrations, there is much potential regarding business process organization. This project makes it possible for participants to fully understand their business processes. The benchmarking method gives an opportunity to critically analyze value chains (a string of companies or players working together to satisfy market demands for a special product). Knowledge exchange is interesting for companies that like to be global players. Benchmarking supports information exchange and improves competitive ability between different enterprises. Findings suggest that the five-stage model improves efficiency and effectiveness. Furthermore, the model increases the chances for reaching targets. The method gives security to partners that did not have benchmarking experience. The study identifies new quality management procedures. Process management and especially benchmarking is shown to support pharmaceutical industry improvements.

Benchmarking the Use of a Rapid Response Team by Surgical Services at a Tertiary Care Hospital

PubMed Central

Barocas, Daniel A; Kulahalli, Chirag S; Ehrenfeld, Jesse M; Kapu, April N; Penson, David F; You, Chaochen (Chad); Weavind, Lisa; Dmochowski, Roger

2015-01-01

BACKGROUND Rapid response teams (RRT) are used to prevent adverse events in patients with acute clinical deterioration, and to save costs of unnecessary transfer in patients with lower-acuity problems. However, determining the optimal use of RRT services is challenging. One method of benchmarking performance is to determine whether a department's event rate is commensurate with its volume and acuity. STUDY DESIGN Using admissions between 2009 and 2011 to 18 distinct surgical services at a tertiary care center, we developed logistic regression models to predict RRT activation, accounting for days at-risk for RRT and patient acuity, using claims modifiers for risk of mortality (ROM) and severity of illness (SOI). The model was used to compute observed-to-expected (O/E) RRT use by service. RESULTS Of 45,651 admissions, 728 (1.6%, or 3.2 per 1,000 inpatient days) resulted in 1 or more RRT activations. Use varied widely across services (0.4% to 6.2% of admissions; 1.39 to 8.73 per 1,000 inpatient days, unadjusted). In the multivariable model, the greatest contributors to the likelihood of RRT were days at risk, SOI, and ROM. The O/E RRT use ranged from 0.32 to 2.82 across services, with 8 services having an observed value that was significantly higher or lower than predicted by the model. CONCLUSIONS We developed a tool for identifying outlying use of an important institutional medical resource. The O/E computation provides a starting point for further investigation into the reasons for variability among services, and a benchmark for quality and process improvement efforts in patient safety. PMID:24275072

Waveform distortion by 2-step modeling ground vibration from trains

NASA Astrophysics Data System (ADS)

Wang, F.; Chen, W.; Zhang, J.; Li, F.; Liu, H.; Chen, X.; Pan, Y.; Li, G.; Xiao, F.

2017-10-01

The 2-step procedure is widely used in numerical research on ground vibrations from trains. The ground is inconsistently represented by a simplified model in the first step and by a refined model in the second step, which may lead to distortions in the simulation results. In order to reveal this modeling error, time histories of ground-borne vibrations were computed based on the 2-step procedure and then compared with the results from a benchmark procedure of the whole system. All parameters involved were intentionally set as equal for the 2 methods, which ensures that differences in the results originated from the inconsistencies of the ground model. Excited by wheel loads of low speeds such as 60 km/h and low frequencies less than 8 Hz, the computed responses of the subgrade were quite close to the benchmarks. However, notable distortions were found in all loading cases at higher frequencies. Moreover, significant underestimation of intensity occurred when load frequencies equaled 16 Hz. This occurred not only at the subgrade but also at the points 10 m and 20 m away from the track. When the load speed was increased to 350 km/h, all computed waveforms were distorted, including the responses to the loads at very low frequencies. The modeling error found herein suggests that the ground models in the 2 steps should be calibrated in terms of frequency bands to be investigated, and the speed of train should be taken into account at the same time.

Accelerating cardiac bidomain simulations using graphics processing units.

PubMed

Neic, A; Liebmann, M; Hoetzl, E; Mitchell, L; Vigmond, E J; Haase, G; Plank, G

2012-08-01

Anatomically realistic and biophysically detailed multiscale computer models of the heart are playing an increasingly important role in advancing our understanding of integrated cardiac function in health and disease. Such detailed simulations, however, are computationally vastly demanding, which is a limiting factor for a wider adoption of in-silico modeling. While current trends in high-performance computing (HPC) hardware promise to alleviate this problem, exploiting the potential of such architectures remains challenging since strongly scalable algorithms are necessitated to reduce execution times. Alternatively, acceleration technologies such as graphics processing units (GPUs) are being considered. While the potential of GPUs has been demonstrated in various applications, benefits in the context of bidomain simulations where large sparse linear systems have to be solved in parallel with advanced numerical techniques are less clear. In this study, the feasibility of multi-GPU bidomain simulations is demonstrated by running strong scalability benchmarks using a state-of-the-art model of rabbit ventricles. The model is spatially discretized using the finite element methods (FEM) on fully unstructured grids. The GPU code is directly derived from a large pre-existing code, the Cardiac Arrhythmia Research Package (CARP), with very minor perturbation of the code base. Overall, bidomain simulations were sped up by a factor of 11.8 to 16.3 in benchmarks running on 6-20 GPUs compared to the same number of CPU cores. To match the fastest GPU simulation which engaged 20 GPUs, 476 CPU cores were required on a national supercomputing facility.

Accelerating Cardiac Bidomain Simulations Using Graphics Processing Units

PubMed Central

Neic, Aurel; Liebmann, Manfred; Hoetzl, Elena; Mitchell, Lawrence; Vigmond, Edward J.; Haase, Gundolf

2013-01-01

Anatomically realistic and biophysically detailed multiscale computer models of the heart are playing an increasingly important role in advancing our understanding of integrated cardiac function in health and disease. Such detailed simulations, however, are computationally vastly demanding, which is a limiting factor for a wider adoption of in-silico modeling. While current trends in high-performance computing (HPC) hardware promise to alleviate this problem, exploiting the potential of such architectures remains challenging since strongly scalable algorithms are necessitated to reduce execution times. Alternatively, acceleration technologies such as graphics processing units (GPUs) are being considered. While the potential of GPUs has been demonstrated in various applications, benefits in the context of bidomain simulations where large sparse linear systems have to be solved in parallel with advanced numerical techniques are less clear. In this study, the feasibility of multi-GPU bidomain simulations is demonstrated by running strong scalability benchmarks using a state-of-the-art model of rabbit ventricles. The model is spatially discretized using the finite element methods (FEM) on fully unstructured grids. The GPU code is directly derived from a large pre-existing code, the Cardiac Arrhythmia Research Package (CARP), with very minor perturbation of the code base. Overall, bidomain simulations were sped up by a factor of 11.8 to 16.3 in benchmarks running on 6–20 GPUs compared to the same number of CPU cores. To match the fastest GPU simulation which engaged 20GPUs, 476 CPU cores were required on a national supercomputing facility. PMID:22692867

Fictitious Domain Methods for Fracture Models in Elasticity.

NASA Astrophysics Data System (ADS)

Court, S.; Bodart, O.; Cayol, V.; Koko, J.

2014-12-01

As surface displacements depend non linearly on sources location and shape, simplifying assumptions are generally required to reduce computation time when inverting geodetic data. We present a generic Finite Element Method designed for pressurized or sheared cracks inside a linear elastic medium. A fictitious domain method is used to take the crack into account independently of the mesh. Besides the possibility of considering heterogeneous media, the approach permits the evolution of the crack through time or more generally through iterations: The goal is to change the less things we need when the crack geometry is modified; In particular no re-meshing is required (the boundary conditions at the level of the crack are imposed by Lagrange multipliers), leading to a gain of computation time and resources with respect to classic finite element methods. This method is also robust with respect to the geometry, since we expect to observe the same behavior whatever the shape and the position of the crack. We present numerical experiments which highlight the accuracy of our method (using convergence curves), the optimality of errors, and the robustness with respect to the geometry (with computation of errors on some quantities for all kind of geometric configurations). We will also provide 2D benchmark tests. The method is then applied to Piton de la Fournaise volcano, considering a pressurized crack - inside a 3-dimensional domain - and the corresponding computation time and accuracy are compared with results from a mixed Boundary element method. In order to determine the crack geometrical characteristics, and pressure, inversions are performed combining fictitious domain computations with a near neighborhood algorithm. Performances are compared with those obtained combining a mixed boundary element method with the same inversion algorithm.

Gradient optimization of finite projected entangled pair states

NASA Astrophysics Data System (ADS)

Liu, Wen-Yuan; Dong, Shao-Jun; Han, Yong-Jian; Guo, Guang-Can; He, Lixin

2017-05-01

Projected entangled pair states (PEPS) methods have been proven to be powerful tools to solve strongly correlated quantum many-body problems in two dimensions. However, due to the high computational scaling with the virtual bond dimension D , in a practical application, PEPS are often limited to rather small bond dimensions, which may not be large enough for some highly entangled systems, for instance, frustrated systems. Optimization of the ground state using the imaginary time evolution method with a simple update scheme may go to a larger bond dimension. However, the accuracy of the rough approximation to the environment of the local tensors is questionable. Here, we demonstrate that by combining the imaginary time evolution method with a simple update, Monte Carlo sampling techniques and gradient optimization will offer an efficient method to calculate the PEPS ground state. By taking advantage of massive parallel computing, we can study quantum systems with larger bond dimensions up to D =10 without resorting to any symmetry. Benchmark tests of the method on the J1-J2 model give impressive accuracy compared with exact results.

Local Discontinuous Galerkin (LDG) Method for Advection of Active Compositional Fields with Discontinuous Boundaries: Demonstration and Comparison with Other Methods in the Mantle Convection Code ASPECT

NASA Astrophysics Data System (ADS)

He, Y.; Billen, M. I.; Puckett, E. G.

2015-12-01

Flow in the Earth's mantle is driven by thermo-chemical convection in which the properties and geochemical signatures of rocks vary depending on their origin and composition. For example, tectonic plates are composed of compositionally-distinct layers of crust, residual lithosphere and fertile mantle, while in the lower-most mantle there are large compositionally distinct "piles" with thinner lenses of different material. Therefore, tracking of active or passive fields with distinct compositional, geochemical or rheologic properties is important for incorporating physical realism into mantle convection simulations, and for investigating the long term mixing properties of the mantle. The difficulty in numerically advecting fields arises because they are non-diffusive and have sharp boundaries, and therefore require different methods than usually used for temperature. Previous methods for tracking fields include the marker-chain, tracer particle, and field-correction (e.g., the Lenardic Filter) methods: each of these has different advantages or disadvantages, trading off computational speed with accuracy in tracking feature boundaries. Here we present a method for modeling active fields in mantle dynamics simulations using a new solver implemented in the deal.II package that underlies the ASPECT software. The new solver for the advection-diffusion equation uses a Local Discontinuous Galerkin (LDG) algorithm, which combines features of both finite element and finite volume methods, and is particularly suitable for problems with a dominant first-order term and discontinuities. Furthermore, we have applied a post-processing technique to insure that the solution satisfies a global maximum/minimum. One potential drawback for the LDG method is that the total number of degrees of freedom is larger than the finite element method. To demonstrate the capabilities of this new method we present results for two benchmarks used previously: a falling cube with distinct buoyancy and viscosity, and a Rayleigh-Taylor instability of a compositionally buoyant layer. To evaluate the trade-offs in computational speed and solution accuracy we present results for these same benchmarks using the two field tracking methods available in ASPECT: active tracer particles and the entropy viscosity method.

Deepthi Vaidhynathan | NREL

Science.gov Websites

Complex Systems Simulation and Optimization Group on performance analysis and benchmarking latest . Research Interests High Performance Computing|Embedded System |Microprocessors & Microcontrollers

A robust algorithm for optimisation and customisation of fractal dimensions of time series modified by nonlinearly scaling their time derivatives: mathematical theory and practical applications.

PubMed

Fuss, Franz Konstantin

2013-01-01

Standard methods for computing the fractal dimensions of time series are usually tested with continuous nowhere differentiable functions, but not benchmarked with actual signals. Therefore they can produce opposite results in extreme signals. These methods also use different scaling methods, that is, different amplitude multipliers, which makes it difficult to compare fractal dimensions obtained from different methods. The purpose of this research was to develop an optimisation method that computes the fractal dimension of a normalised (dimensionless) and modified time series signal with a robust algorithm and a running average method, and that maximises the difference between two fractal dimensions, for example, a minimum and a maximum one. The signal is modified by transforming its amplitude by a multiplier, which has a non-linear effect on the signal's time derivative. The optimisation method identifies the optimal multiplier of the normalised amplitude for targeted decision making based on fractal dimensions. The optimisation method provides an additional filter effect and makes the fractal dimensions less noisy. The method is exemplified by, and explained with, different signals, such as human movement, EEG, and acoustic signals.

A Robust Algorithm for Optimisation and Customisation of Fractal Dimensions of Time Series Modified by Nonlinearly Scaling Their Time Derivatives: Mathematical Theory and Practical Applications

PubMed Central

2013-01-01

Standard methods for computing the fractal dimensions of time series are usually tested with continuous nowhere differentiable functions, but not benchmarked with actual signals. Therefore they can produce opposite results in extreme signals. These methods also use different scaling methods, that is, different amplitude multipliers, which makes it difficult to compare fractal dimensions obtained from different methods. The purpose of this research was to develop an optimisation method that computes the fractal dimension of a normalised (dimensionless) and modified time series signal with a robust algorithm and a running average method, and that maximises the difference between two fractal dimensions, for example, a minimum and a maximum one. The signal is modified by transforming its amplitude by a multiplier, which has a non-linear effect on the signal's time derivative. The optimisation method identifies the optimal multiplier of the normalised amplitude for targeted decision making based on fractal dimensions. The optimisation method provides an additional filter effect and makes the fractal dimensions less noisy. The method is exemplified by, and explained with, different signals, such as human movement, EEG, and acoustic signals. PMID:24151522

Investigating the Transonic Flutter Boundary of the Benchmark Supercritical Wing

NASA Technical Reports Server (NTRS)

Heeg, Jennifer; Chwalowski, Pawel

2017-01-01

This paper builds on the computational aeroelastic results published previously and generated in support of the second Aeroelastic Prediction Workshop for the NASA Benchmark Supercritical Wing configuration. The computational results are obtained using FUN3D, an unstructured grid Reynolds-Averaged Navier-Stokes solver developed at the NASA Langley Research Center. The analysis results focus on understanding the dip in the transonic flutter boundary at a single Mach number (0.74), exploring an angle of attack range of ??1 to 8 and dynamic pressures from wind off to beyond flutter onset. The rigid analysis results are examined for insights into the behavior of the aeroelastic system. Both static and dynamic aeroelastic simulation results are also examined.

Lattice gas methods for computational aeroacoustics

NASA Technical Reports Server (NTRS)

Sparrow, Victor W.

1995-01-01

This paper presents the lattice gas solution to the category 1 problems of the ICASE/LaRC Workshop on Benchmark Problems in Computational Aeroacoustics. The first and second problems were solved for Delta t = Delta x = 1, and additionally the second problem was solved for Delta t = 1/4 and Delta x = 1/2. The results are striking: even for these large time and space grids the lattice gas numerical solutions are almost indistinguishable from the analytical solutions. A simple bug in the Mathematica code was found in the solutions submitted for comparison, and the comparison plots shown at the end of this volume show the bug. An Appendix to the present paper shows an example lattice gas solution with and without the bug.

Coupling of Multiple Coulomb Scattering with Energy Loss and Straggling in HZETRN

NASA Technical Reports Server (NTRS)

Mertens, Christopher J.; Wilson, John W.; Walker, Steven A.; Tweed, John

2007-01-01

The new version of the HZETRN deterministic transport code based on Green's function methods, and the incorporation of ground-based laboratory boundary conditions, has lead to the development of analytical and numerical procedures to include off-axis dispersion of primary ion beams due to small-angle multiple Coulomb scattering. In this paper we present the theoretical formulation and computational procedures to compute ion beam broadening and a methodology towards achieving a self-consistent approach to coupling multiple scattering interactions with ionization energy loss and straggling. Our initial benchmark case is a 60 MeV proton beam on muscle tissue, for which we can compare various attributes of beam broadening with Monte Carlo simulations reported in the open literature.

Parallel replica dynamics method for bistable stochastic reaction networks: Simulation and sensitivity analysis

NASA Astrophysics Data System (ADS)

Wang, Ting; Plecháč, Petr

2017-12-01

Stochastic reaction networks that exhibit bistable behavior are common in systems biology, materials science, and catalysis. Sampling of stationary distributions is crucial for understanding and characterizing the long-time dynamics of bistable stochastic dynamical systems. However, simulations are often hindered by the insufficient sampling of rare transitions between the two metastable regions. In this paper, we apply the parallel replica method for a continuous time Markov chain in order to improve sampling of the stationary distribution in bistable stochastic reaction networks. The proposed method uses parallel computing to accelerate the sampling of rare transitions. Furthermore, it can be combined with the path-space information bounds for parametric sensitivity analysis. With the proposed methodology, we study three bistable biological networks: the Schlögl model, the genetic switch network, and the enzymatic futile cycle network. We demonstrate the algorithmic speedup achieved in these numerical benchmarks. More significant acceleration is expected when multi-core or graphics processing unit computer architectures and programming tools such as CUDA are employed.

Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer.

PubMed

Świderek, Katarzyna; Arafet, Kemel; Kohen, Amnon; Moliner, Vicent

2017-03-14

Given the ubiquity of hydride-transfer reactions in enzyme-catalyzed processes, identifying the appropriate computational method for evaluating such biological reactions is crucial to perform theoretical studies of these processes. In this paper, the hydride-transfer step catalyzed by thymidylate synthase (TSase) is studied by examining hybrid quantum mechanics/molecular mechanics (QM/MM) potentials via multiple semiempirical methods and the M06-2X hybrid density functional. Calculations of protium and tritium transfer in these reactions across a range of temperatures allowed calculation of the temperature dependence of kinetic isotope effects (KIE). Dynamics and quantum-tunneling effects are revealed to have little effect on the reaction rate, but are significant in determining the KIEs and their temperature dependence. A good agreement with experiments is found, especially when computed for RM1/MM simulations. The small temperature dependence of quantum tunneling corrections and the quasiclassical contribution term cancel each other, while the recrossing transmission coefficient seems to be temperature-independent over the interval of 5-40 °C.

Improved Ant Colony Clustering Algorithm and Its Performance Study

PubMed Central

Gao, Wei

2016-01-01

Clustering analysis is used in many disciplines and applications; it is an important tool that descriptively identifies homogeneous groups of objects based on attribute values. The ant colony clustering algorithm is a swarm-intelligent method used for clustering problems that is inspired by the behavior of ant colonies that cluster their corpses and sort their larvae. A new abstraction ant colony clustering algorithm using a data combination mechanism is proposed to improve the computational efficiency and accuracy of the ant colony clustering algorithm. The abstraction ant colony clustering algorithm is used to cluster benchmark problems, and its performance is compared with the ant colony clustering algorithm and other methods used in existing literature. Based on similar computational difficulties and complexities, the results show that the abstraction ant colony clustering algorithm produces results that are not only more accurate but also more efficiently determined than the ant colony clustering algorithm and the other methods. Thus, the abstraction ant colony clustering algorithm can be used for efficient multivariate data clustering. PMID:26839533

Computer ray tracing speeds.

PubMed

Robb, P; Pawlowski, B

1990-05-01

The results of measuring the ray trace speed and compilation speed of thirty-nine computers in fifty-seven configurations, ranging from personal computers to super computers, are described. A correlation of ray trace speed has been made with the LINPACK benchmark which allows the ray trace speed to be estimated using LINPACK performance data. The results indicate that the latest generation of workstations, using CPUs based on RISC (Reduced Instruction Set Computer) technology, are as fast or faster than mainframe computers in compute-bound situations.

Aircraft Engine Gas Path Diagnostic Methods: Public Benchmarking Results

NASA Technical Reports Server (NTRS)

Simon, Donald L.; Borguet, Sebastien; Leonard, Olivier; Zhang, Xiaodong (Frank)

2013-01-01

Recent technology reviews have identified the need for objective assessments of aircraft engine health management (EHM) technologies. To help address this issue, a gas path diagnostic benchmark problem has been created and made publicly available. This software tool, referred to as the Propulsion Diagnostic Method Evaluation Strategy (ProDiMES), has been constructed based on feedback provided by the aircraft EHM community. It provides a standard benchmark problem enabling users to develop, evaluate and compare diagnostic methods. This paper will present an overview of ProDiMES along with a description of four gas path diagnostic methods developed and applied to the problem. These methods, which include analytical and empirical diagnostic techniques, will be described and associated blind-test-case metric results will be presented and compared. Lessons learned along with recommendations for improving the public benchmarking processes will also be presented and discussed.

A diffusive information preservation method for small Knudsen number flows

NASA Astrophysics Data System (ADS)

Fei, Fei; Fan, Jing

2013-06-01

The direct simulation Monte Carlo (DSMC) method is a powerful particle-based method for modeling gas flows. It works well for relatively large Knudsen (Kn) numbers, typically larger than 0.01, but quickly becomes computationally intensive as Kn decreases due to its time step and cell size limitations. An alternative approach was proposed to relax or remove these limitations, based on replacing pairwise collisions with a stochastic model corresponding to the Fokker-Planck equation [J. Comput. Phys., 229, 1077 (2010); J. Fluid Mech., 680, 574 (2011)]. Similar to the DSMC method, the downside of that approach suffers from computationally statistical noise. To solve the problem, a diffusion-based information preservation (D-IP) method has been developed. The main idea is to track the motion of a simulated molecule from the diffusive standpoint, and obtain the flow velocity and temperature through sampling and averaging the IP quantities. To validate the idea and the corresponding model, several benchmark problems with Kn ˜ 10-3-10-4 have been investigated. It is shown that the IP calculations are not only accurate, but also efficient because they make possible using a time step and cell size over an order of magnitude larger than the mean collision time and mean free path, respectively.

A new approach to three-dimensional neutron transport solution based on the method of characteristics and linear axial approximation

NASA Astrophysics Data System (ADS)

Zheng, Youqi; Choi, Sooyoung; Lee, Deokjung

2017-12-01

A new approach based on the method of characteristics (MOC) is proposed to solve the neutron transport equation. A new three-dimensional (3D) spatial discretization is applied to avoid the instability issue of the transverse leakage iteration of the traditional 2D/1D approach. In this new approach, the axial and radial variables are discretized in two different ways: the linear expansion is performed in the axial direction, then, the 3D solution of the angular flux is transformed to be the planar solution of 2D angular expansion moments, which are solved by the planar MOC sweeping. Based on the boundary and interface continuity conditions, the 2D expansion moment solution is equivalently transformed to be the solution of the axially averaged angular flux. Using the piecewise averaged angular flux at the top and bottom surfaces of 3D meshes, the planes are coupled to give the 3D angular flux distribution. The 3D CMFD linear system is established from the surface net current of every 3D pin-mesh to accelerate the convergence of power iteration. The STREAM code is extended to be capable of handling 3D problems based on the new approach. Several benchmarks are tested to verify its feasibility and accuracy, including the 3D homogeneous benchmarks and heterogeneous benchmarks. The computational sensitivity is discussed. The results show good accuracy in all tests. With the CMFD acceleration, the convergence is stable. In addition, a pin-cell problem with void gap is calculated. This shows the advantage compared to the traditional 2D/1D MOC methods.

Assessing the predictive capability of randomized tree-based ensembles in streamflow modelling

NASA Astrophysics Data System (ADS)

Galelli, S.; Castelletti, A.

2013-02-01

Combining randomization methods with ensemble prediction is emerging as an effective option to balance accuracy and computational efficiency in data-driven modeling. In this paper we investigate the prediction capability of extremely randomized trees (Extra-Trees), in terms of accuracy, explanation ability and computational efficiency, in a streamflow modeling exercise. Extra-Trees are a totally randomized tree-based ensemble method that (i) alleviates the poor generalization property and tendency to overfitting of traditional standalone decision trees (e.g. CART); (ii) is computationally very efficient; and, (iii) allows to infer the relative importance of the input variables, which might help in the ex-post physical interpretation of the model. The Extra-Trees potential is analyzed on two real-world case studies (Marina catchment (Singapore) and Canning River (Western Australia)) representing two different morphoclimatic contexts comparatively with other tree-based methods (CART and M5) and parametric data-driven approaches (ANNs and multiple linear regression). Results show that Extra-Trees perform comparatively well to the best of the benchmarks (i.e. M5) in both the watersheds, while outperforming the other approaches in terms of computational requirement when adopted on large datasets. In addition, the ranking of the input variable provided can be given a physically meaningful interpretation.

Assessing the predictive capability of randomized tree-based ensembles in streamflow modelling

NASA Astrophysics Data System (ADS)

Galelli, S.; Castelletti, A.

2013-07-01

Combining randomization methods with ensemble prediction is emerging as an effective option to balance accuracy and computational efficiency in data-driven modelling. In this paper, we investigate the prediction capability of extremely randomized trees (Extra-Trees), in terms of accuracy, explanation ability and computational efficiency, in a streamflow modelling exercise. Extra-Trees are a totally randomized tree-based ensemble method that (i) alleviates the poor generalisation property and tendency to overfitting of traditional standalone decision trees (e.g. CART); (ii) is computationally efficient; and, (iii) allows to infer the relative importance of the input variables, which might help in the ex-post physical interpretation of the model. The Extra-Trees potential is analysed on two real-world case studies - Marina catchment (Singapore) and Canning River (Western Australia) - representing two different morphoclimatic contexts. The evaluation is performed against other tree-based methods (CART and M5) and parametric data-driven approaches (ANNs and multiple linear regression). Results show that Extra-Trees perform comparatively well to the best of the benchmarks (i.e. M5) in both the watersheds, while outperforming the other approaches in terms of computational requirement when adopted on large datasets. In addition, the ranking of the input variable provided can be given a physically meaningful interpretation.

A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bruneval, Fabien; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720; Department of Physics, University of California, Berkeley, California 94720

2015-06-28

The predictive power of the ab initio Bethe-Salpeter equation (BSE) approach, rigorously based on many-body Green’s function theory but incorporating information from density functional theory, has already been demonstrated for the optical gaps and spectra of solid-state systems. Interest in photoactive hybrid organic/inorganic systems has recently increased and so has the use of the BSE for computing neutral excitations of organic molecules. However, no systematic benchmarks of the BSE for neutral electronic excitations of organic molecules exist. Here, we study the performance of the BSE for the 28 small molecules in Thiel’s widely used time-dependent density functional theory benchmark setmore » [Schreiber et al., J. Chem. Phys. 128, 134110 (2008)]. We observe that the BSE produces results that depend critically on the mean-field starting point employed in the perturbative approach. We find that this starting point dependence is mainly introduced through the quasiparticle energies obtained at the intermediate GW step and that with a judicious choice of starting mean-field, singlet excitation energies obtained from BSE are in excellent quantitative agreement with higher-level wavefunction methods. The quality of the triplet excitations is slightly less satisfactory.« less

Sustainable aggregate production planning in the chemical process industry - A benchmark problem and dataset.

PubMed

Brandenburg, Marcus; Hahn, Gerd J

2018-06-01

Process industries typically involve complex manufacturing operations and thus require adequate decision support for aggregate production planning (APP). The need for powerful and efficient approaches to solve complex APP problems persists. Problem-specific solution approaches are advantageous compared to standardized approaches that are designed to provide basic decision support for a broad range of planning problems but inadequate to optimize under consideration of specific settings. This in turn calls for methods to compare different approaches regarding their computational performance and solution quality. In this paper, we present a benchmarking problem for APP in the chemical process industry. The presented problem focuses on (i) sustainable operations planning involving multiple alternative production modes/routings with specific production-related carbon emission and the social dimension of varying operating rates and (ii) integrated campaign planning with production mix/volume on the operational level. The mutual trade-offs between economic, environmental and social factors can be considered as externalized factors (production-related carbon emission and overtime working hours) as well as internalized ones (resulting costs). We provide data for all problem parameters in addition to a detailed verbal problem statement. We refer to Hahn and Brandenburg [1] for a first numerical analysis based on and for future research perspectives arising from this benchmarking problem.

Benchmarking Outpatient Rehabilitation Clinics Using Functional Status Outcomes.

PubMed

Gozalo, Pedro L; Resnik, Linda J; Silver, Benjamin

2016-04-01

To utilize functional status (FS) outcomes to benchmark outpatient therapy clinics. Outpatient therapy data from clinics using Focus on Therapeutic Outcomes (FOTO) assessments. Retrospective analysis of 538 clinics, involving 2,040 therapists and 90,392 patients admitted July 2006-June 2008. FS at discharge was modeled using hierarchical regression methods with patients nested within therapists within clinics. Separate models were estimated for all patients, for those with lumbar, and for those with shoulder impairments. All models risk-adjusted for intake FS, age, gender, onset, surgery count, functional comorbidity index, fear-avoidance level, and payer type. Inverse probability weighting adjusted for censoring. Functional status was captured using computer adaptive testing at intake and at discharge. Clinic and therapist effects explained 11.6 percent of variation in FS. Clinics ranked in the lowest quartile had significantly different outcomes than those in the highest quartile (p < .01). Clinics ranked similarly in lumbar and shoulder impairments (correlation = 0.54), but some clinics ranked in the highest quintile for one condition and in the lowest for the other. Benchmarking models based on validated FS measures clearly separated high-quality from low-quality clinics, and they could be used to inform value-based-payment policies. © Health Research and Educational Trust.

Can Humans Fly Action Understanding with Multiple Classes of Actors

DTIC Science & Technology

2015-06-08

recognition using structure from motion point clouds. In European Conference on Computer Vision, 2008. [5] R. Caruana. Multitask learning. Machine Learning...tonomous driving ? the kitti vision benchmark suite. In IEEE Conference on Computer Vision and Pattern Recognition, 2012. [12] L. Gorelick, M. Blank

Quantum computing applied to calculations of molecular energies: CH2 benchmark.

PubMed

Veis, Libor; Pittner, Jiří

2010-11-21

Quantum computers are appealing for their ability to solve some tasks much faster than their classical counterparts. It was shown in [Aspuru-Guzik et al., Science 309, 1704 (2005)] that they, if available, would be able to perform the full configuration interaction (FCI) energy calculations with a polynomial scaling. This is in contrast to conventional computers where FCI scales exponentially. We have developed a code for simulation of quantum computers and implemented our version of the quantum FCI algorithm. We provide a detailed description of this algorithm and the results of the assessment of its performance on the four lowest lying electronic states of CH(2) molecule. This molecule was chosen as a benchmark, since its two lowest lying (1)A(1) states exhibit a multireference character at the equilibrium geometry. It has been shown that with a suitably chosen initial state of the quantum register, one is able to achieve the probability amplification regime of the iterative phase estimation algorithm even in this case.

EPA's Benchmark Dose Modeling Software

EPA Science Inventory

The EPA developed the Benchmark Dose Software (BMDS) as a tool to help Agency risk assessors facilitate applying benchmark dose (BMD) method’s to EPA’s human health risk assessment (HHRA) documents. The application of BMD methods overcomes many well know limitations ...

Mono- and binuclear non-heme iron chemistry from a theoretical perspective.

PubMed

Rokob, Tibor András; Chalupský, Jakub; Bím, Daniel; Andrikopoulos, Prokopis C; Srnec, Martin; Rulíšek, Lubomír

2016-09-01

In this minireview, we provide an account of the current state-of-the-art developments in the area of mono- and binuclear non-heme enzymes (NHFe and NHFe2) and the smaller NHFe(2) synthetic models, mostly from a theoretical and computational perspective. The sheer complexity, and at the same time the beauty, of the NHFe(2) world represents a challenge for experimental as well as theoretical methods. We emphasize that the concerted progress on both theoretical and experimental side is a conditio sine qua non for future understanding, exploration and utilization of the NHFe(2) systems. After briefly discussing the current challenges and advances in the computational methodology, we review the recent spectroscopic and computational studies of NHFe(2) enzymatic and inorganic systems and highlight the correlations between various experimental data (spectroscopic, kinetic, thermodynamic, electrochemical) and computations. Throughout, we attempt to keep in mind the most fascinating and attractive phenomenon in the NHFe(2) chemistry, which is the fact that despite the strong oxidative power of many reactive intermediates, the NHFe(2) enzymes perform catalysis with high selectivity. We conclude with our personal viewpoint and hope that further developments in quantum chemistry and especially in the field of multireference wave function methods are needed to have a solid theoretical basis for the NHFe(2) studies, mostly by providing benchmarking and calibration of the computationally efficient and easy-to-use DFT methods.

Fast Eigensolver for Computing 3D Earth's Normal Modes

NASA Astrophysics Data System (ADS)

Shi, J.; De Hoop, M. V.; Li, R.; Xi, Y.; Saad, Y.

2017-12-01

We present a novel parallel computational approach to compute Earth's normal modes. We discretize Earth via an unstructured tetrahedral mesh and apply the continuous Galerkin finite element method to the elasto-gravitational system. To resolve the eigenvalue pollution issue, following the analysis separating the seismic point spectrum, we utilize explicitly a representation of the displacement for describing the oscillations of the non-seismic modes in the fluid outer core. Effectively, we separate out the essential spectrum which is naturally related to the Brunt-Väisälä frequency. We introduce two Lanczos approaches with polynomial and rational filtering for solving this generalized eigenvalue problem in prescribed intervals. The polynomial filtering technique only accesses the matrix pair through matrix-vector products and is an ideal candidate for solving three-dimensional large-scale eigenvalue problems. The matrix-free scheme allows us to deal with fluid separation and self-gravitation in an efficient way, while the standard shift-and-invert method typically needs an explicit shifted matrix and its factorization. The rational filtering method converges much faster than the standard shift-and-invert procedure when computing all the eigenvalues inside an interval. Both two Lanczos approaches solve for the internal eigenvalues extremely accurately, comparing with the standard eigensolver. In our computational experiments, we compare our results with the radial earth model benchmark, and visualize the normal modes using vector plots to illustrate the properties of the displacements in different modes.

Development of a Boundary Layer Property Interpolation Tool in Support of Orbiter Return To Flight

NASA Technical Reports Server (NTRS)

Greene, Francis A.; Hamilton, H. Harris

2006-01-01

A new tool was developed to predict the boundary layer quantities required by several physics-based predictive/analytic methods that assess damaged Orbiter tile. This new tool, the Boundary Layer Property Prediction (BLPROP) tool, supplies boundary layer values used in correlations that determine boundary layer transition onset and surface heating-rate augmentation/attenuation factors inside tile gouges (i.e. cavities). BLPROP interpolates through a database of computed solutions and provides boundary layer and wall data (delta, theta, Re(sub theta)/M(sub e), Re(sub theta)/M(sub e), Re(sub theta), P(sub w), and q(sub w)) based on user input surface location and free stream conditions. Surface locations are limited to the Orbiter s windward surface. Constructed using predictions from an inviscid w/boundary-layer method and benchmark viscous CFD, the computed database covers the hypersonic continuum flight regime based on two reference flight trajectories. First-order one-dimensional Lagrange interpolation accounts for Mach number and angle-of-attack variations, whereas non-dimensional normalization accounts for differences between the reference and input Reynolds number. Employing the same computational methods used to construct the database, solutions at other trajectory points taken from previous STS flights were computed: these results validate the BLPROP algorithm. Percentage differences between interpolated and computed values are presented and are used to establish the level of uncertainty of the new tool.

Space proton transport in one dimension

NASA Technical Reports Server (NTRS)

Lamkin, S. L.; Khandelwal, G. S.; Shinn, J. L.; Wilson, J. W.

1994-01-01

An approximate evaluation procedure is derived for a second-order theory of coupled nucleon transport in one dimension. An analytical solution with a simplified interaction model is used to determine quadrature parameters to minimize truncation error. Effects of the improved method on transport solutions with the BRYNTRN data base are evaluated. Comparisons with Monte Carlo benchmarks are given. Using different shield materials, the computational procedure is used to study the physics of space protons. A transition effect occurs in tissue near the shield interface and is most important in shields of high atomic number.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reiche, Helmut Matthias; Vogel, Sven C.

New in situ data for the U-C system are presented, with the goal of improving knowledge of the phase diagram to enable production of new ceramic fuels. The none quenchable, cubic, δ-phase, which in turn is fundamental to computational methods, was identified. Rich datasets of the formation synthesis of uranium carbide yield kinetics data which allow the benchmarking of modeling, thermodynamic parameters etc. The order-disorder transition (carbon sublattice melting) was observed due to equal sensitivity of neutrons to both elements. This dynamic has not been accurately described in some recent simulation-based publications.

A Two-Step Approach to Uncertainty Quantification of Core Simulators

DOE PAGES

Yankov, Artem; Collins, Benjamin; Klein, Markus; ...

2012-01-01

For the multiple sources of error introduced into the standard computational regime for simulating reactor cores, rigorous uncertainty analysis methods are available primarily to quantify the effects of cross section uncertainties. Two methods for propagating cross section uncertainties through core simulators are the XSUSA statistical approach and the “two-step” method. The XSUSA approach, which is based on the SUSA code package, is fundamentally a stochastic sampling method. Alternatively, the two-step method utilizes generalized perturbation theory in the first step and stochastic sampling in the second step. The consistency of these two methods in quantifying uncertainties in the multiplication factor andmore » in the core power distribution was examined in the framework of phase I-3 of the OECD Uncertainty Analysis in Modeling benchmark. With the Three Mile Island Unit 1 core as a base model for analysis, the XSUSA and two-step methods were applied with certain limitations, and the results were compared to those produced by other stochastic sampling-based codes. Based on the uncertainty analysis results, conclusions were drawn as to the method that is currently more viable for computing uncertainties in burnup and transient calculations.« less

Novel metaheuristic for parameter estimation in nonlinear dynamic biological systems

PubMed Central

Rodriguez-Fernandez, Maria; Egea, Jose A; Banga, Julio R

2006-01-01

Background We consider the problem of parameter estimation (model calibration) in nonlinear dynamic models of biological systems. Due to the frequent ill-conditioning and multi-modality of many of these problems, traditional local methods usually fail (unless initialized with very good guesses of the parameter vector). In order to surmount these difficulties, global optimization (GO) methods have been suggested as robust alternatives. Currently, deterministic GO methods can not solve problems of realistic size within this class in reasonable computation times. In contrast, certain types of stochastic GO methods have shown promising results, although the computational cost remains large. Rodriguez-Fernandez and coworkers have presented hybrid stochastic-deterministic GO methods which could reduce computation time by one order of magnitude while guaranteeing robustness. Our goal here was to further reduce the computational effort without loosing robustness. Results We have developed a new procedure based on the scatter search methodology for nonlinear optimization of dynamic models of arbitrary (or even unknown) structure (i.e. black-box models). In this contribution, we describe and apply this novel metaheuristic, inspired by recent developments in the field of operations research, to a set of complex identification problems and we make a critical comparison with respect to the previous (above mentioned) successful methods. Conclusion Robust and efficient methods for parameter estimation are of key importance in systems biology and related areas. The new metaheuristic presented in this paper aims to ensure the proper solution of these problems by adopting a global optimization approach, while keeping the computational effort under reasonable values. This new metaheuristic was applied to a set of three challenging parameter estimation problems of nonlinear dynamic biological systems, outperforming very significantly all the methods previously used for these benchmark problems. PMID:17081289

Novel metaheuristic for parameter estimation in nonlinear dynamic biological systems.

PubMed

Rodriguez-Fernandez, Maria; Egea, Jose A; Banga, Julio R

2006-11-02

We consider the problem of parameter estimation (model calibration) in nonlinear dynamic models of biological systems. Due to the frequent ill-conditioning and multi-modality of many of these problems, traditional local methods usually fail (unless initialized with very good guesses of the parameter vector). In order to surmount these difficulties, global optimization (GO) methods have been suggested as robust alternatives. Currently, deterministic GO methods can not solve problems of realistic size within this class in reasonable computation times. In contrast, certain types of stochastic GO methods have shown promising results, although the computational cost remains large. Rodriguez-Fernandez and coworkers have presented hybrid stochastic-deterministic GO methods which could reduce computation time by one order of magnitude while guaranteeing robustness. Our goal here was to further reduce the computational effort without loosing robustness. We have developed a new procedure based on the scatter search methodology for nonlinear optimization of dynamic models of arbitrary (or even unknown) structure (i.e. black-box models). In this contribution, we describe and apply this novel metaheuristic, inspired by recent developments in the field of operations research, to a set of complex identification problems and we make a critical comparison with respect to the previous (above mentioned) successful methods. Robust and efficient methods for parameter estimation are of key importance in systems biology and related areas. The new metaheuristic presented in this paper aims to ensure the proper solution of these problems by adopting a global optimization approach, while keeping the computational effort under reasonable values. This new metaheuristic was applied to a set of three challenging parameter estimation problems of nonlinear dynamic biological systems, outperforming very significantly all the methods previously used for these benchmark problems.

GeneNetWeaver: in silico benchmark generation and performance profiling of network inference methods.

PubMed

Schaffter, Thomas; Marbach, Daniel; Floreano, Dario

2011-08-15

Over the last decade, numerous methods have been developed for inference of regulatory networks from gene expression data. However, accurate and systematic evaluation of these methods is hampered by the difficulty of constructing adequate benchmarks and the lack of tools for a differentiated analysis of network predictions on such benchmarks. Here, we describe a novel and comprehensive method for in silico benchmark generation and performance profiling of network inference methods available to the community as an open-source software called GeneNetWeaver (GNW). In addition to the generation of detailed dynamical models of gene regulatory networks to be used as benchmarks, GNW provides a network motif analysis that reveals systematic prediction errors, thereby indicating potential ways of improving inference methods. The accuracy of network inference methods is evaluated using standard metrics such as precision-recall and receiver operating characteristic curves. We show how GNW can be used to assess the performance and identify the strengths and weaknesses of six inference methods. Furthermore, we used GNW to provide the international Dialogue for Reverse Engineering Assessments and Methods (DREAM) competition with three network inference challenges (DREAM3, DREAM4 and DREAM5). GNW is available at http://gnw.sourceforge.net along with its Java source code, user manual and supporting data. Supplementary data are available at Bioinformatics online. dario.floreano@epfl.ch.

Large eddy simulation of the FDA benchmark nozzle for a Reynolds number of 6500.

PubMed

Janiga, Gábor

2014-04-01

This work investigates the flow in a benchmark nozzle model of an idealized medical device proposed by the FDA using computational fluid dynamics (CFD). It was in particular shown that a proper modeling of the transitional flow features is particularly challenging, leading to large discrepancies and inaccurate predictions from the different research groups using Reynolds-averaged Navier-Stokes (RANS) modeling. In spite of the relatively simple, axisymmetric computational geometry, the resulting turbulent flow is fairly complex and non-axisymmetric, in particular due to the sudden expansion. The resulting flow cannot be well predicted with simple modeling approaches. Due to the varying diameters and flow velocities encountered in the nozzle, different typical flow regions and regimes can be distinguished, from laminar to transitional and to weakly turbulent. The purpose of the present work is to re-examine the FDA-CFD benchmark nozzle model at a Reynolds number of 6500 using large eddy simulation (LES). The LES results are compared with published experimental data obtained by Particle Image Velocimetry (PIV) and an excellent agreement can be observed considering the temporally averaged flow velocities. Different flow regimes are characterized by computing the temporal energy spectra at different locations along the main axis. Copyright © 2014 Elsevier Ltd. All rights reserved.

Theory comparison and numerical benchmarking on neoclassical toroidal viscosity torque

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Zhirui; Park, Jong-Kyu; Logan, Nikolas

Systematic comparison and numerical benchmarking have been successfully carried out among three different approaches of neoclassical toroidal viscosity (NTV) theory and the corresponding codes: IPEC-PENT is developed based on the combined NTV theory but without geometric simplifications [Park et al., Phys. Rev. Lett. 102, 065002 (2009)]; MARS-Q includes smoothly connected NTV formula [Shaing et al., Nucl. Fusion 50, 025022 (2010)] based on Shaing's analytic formulation in various collisionality regimes; MARS-K, originally computing the drift kinetic energy, is upgraded to compute the NTV torque based on the equivalence between drift kinetic energy and NTV torque [J.-K. Park, Phys. Plasma 18, 110702more » (2011)]. The derivation and numerical results both indicate that the imaginary part of drift kinetic energy computed by MARS-K is equivalent to the NTV torque in IPEC-PENT. In the benchmark of precession resonance between MARS-Q and MARS-K/IPEC-PENT, the agreement and correlation between the connected NTV formula and the combined NTV theory in different collisionality regimes are shown for the first time. Additionally, both IPEC-PENT and MARS-K indicate the importance of the bounce harmonic resonance which can greatly enhance the NTV torque when E×B drift frequency reaches the bounce resonance condition.« less

An automated protocol for performance benchmarking a widefield fluorescence microscope.

PubMed

Halter, Michael; Bier, Elianna; DeRose, Paul C; Cooksey, Gregory A; Choquette, Steven J; Plant, Anne L; Elliott, John T

2014-11-01

Widefield fluorescence microscopy is a highly used tool for visually assessing biological samples and for quantifying cell responses. Despite its widespread use in high content analysis and other imaging applications, few published methods exist for evaluating and benchmarking the analytical performance of a microscope. Easy-to-use benchmarking methods would facilitate the use of fluorescence imaging as a quantitative analytical tool in research applications, and would aid the determination of instrumental method validation for commercial product development applications. We describe and evaluate an automated method to characterize a fluorescence imaging system's performance by benchmarking the detection threshold, saturation, and linear dynamic range to a reference material. The benchmarking procedure is demonstrated using two different materials as the reference material, uranyl-ion-doped glass and Schott 475 GG filter glass. Both are suitable candidate reference materials that are homogeneously fluorescent and highly photostable, and the Schott 475 GG filter glass is currently commercially available. In addition to benchmarking the analytical performance, we also demonstrate that the reference materials provide for accurate day to day intensity calibration. Published 2014 Wiley Periodicals Inc. Published 2014 Wiley Periodicals Inc. This article is a US government work and, as such, is in the public domain in the United States of America.

Benchmarking Strategies for Measuring the Quality of Healthcare: Problems and Prospects

PubMed Central

Lovaglio, Pietro Giorgio

2012-01-01

Over the last few years, increasing attention has been directed toward the problems inherent to measuring the quality of healthcare and implementing benchmarking strategies. Besides offering accreditation and certification processes, recent approaches measure the performance of healthcare institutions in order to evaluate their effectiveness, defined as the capacity to provide treatment that modifies and improves the patient's state of health. This paper, dealing with hospital effectiveness, focuses on research methods for effectiveness analyses within a strategy comparing different healthcare institutions. The paper, after having introduced readers to the principle debates on benchmarking strategies, which depend on the perspective and type of indicators used, focuses on the methodological problems related to performing consistent benchmarking analyses. Particularly, statistical methods suitable for controlling case-mix, analyzing aggregate data, rare events, and continuous outcomes measured with error are examined. Specific challenges of benchmarking strategies, such as the risk of risk adjustment (case-mix fallacy, underreporting, risk of comparing noncomparable hospitals), selection bias, and possible strategies for the development of consistent benchmarking analyses, are discussed. Finally, to demonstrate the feasibility of the illustrated benchmarking strategies, an application focused on determining regional benchmarks for patient satisfaction (using 2009 Lombardy Region Patient Satisfaction Questionnaire) is proposed. PMID:22666140

Benchmarking strategies for measuring the quality of healthcare: problems and prospects.

PubMed

Lovaglio, Pietro Giorgio

2012-01-01

Over the last few years, increasing attention has been directed toward the problems inherent to measuring the quality of healthcare and implementing benchmarking strategies. Besides offering accreditation and certification processes, recent approaches measure the performance of healthcare institutions in order to evaluate their effectiveness, defined as the capacity to provide treatment that modifies and improves the patient's state of health. This paper, dealing with hospital effectiveness, focuses on research methods for effectiveness analyses within a strategy comparing different healthcare institutions. The paper, after having introduced readers to the principle debates on benchmarking strategies, which depend on the perspective and type of indicators used, focuses on the methodological problems related to performing consistent benchmarking analyses. Particularly, statistical methods suitable for controlling case-mix, analyzing aggregate data, rare events, and continuous outcomes measured with error are examined. Specific challenges of benchmarking strategies, such as the risk of risk adjustment (case-mix fallacy, underreporting, risk of comparing noncomparable hospitals), selection bias, and possible strategies for the development of consistent benchmarking analyses, are discussed. Finally, to demonstrate the feasibility of the illustrated benchmarking strategies, an application focused on determining regional benchmarks for patient satisfaction (using 2009 Lombardy Region Patient Satisfaction Questionnaire) is proposed.

Issues to consider in the derivation of water quality benchmarks for the protection of aquatic life.

PubMed

Schneider, Uwe

2014-01-01

While water quality benchmarks for the protection of aquatic life have been in use in some jurisdictions for several decades (USA, Canada, several European countries), more and more countries are now setting up their own national water quality benchmark development programs. In doing so, they either adopt an existing method from another jurisdiction, update on an existing approach, or develop their own new derivation method. Each approach has its own advantages and disadvantages, and many issues have to be addressed when setting up a water quality benchmark development program or when deriving a water quality benchmark. Each of these tasks requires a special expertise. They may seem simple, but are complex in their details. The intention of this paper was to provide some guidance for this process of water quality benchmark development on the program level, for the derivation methodology development, and in the actual benchmark derivation step, as well as to point out some issues (notably the inclusion of adapted populations and cryptic species and points to consider in the use of the species sensitivity distribution approach) and future opportunities (an international data repository and international collaboration in water quality benchmark development).

A TRACER METHOD FOR COMPUTING TYPE IA SUPERNOVA YIELDS: BURNING MODEL CALIBRATION, RECONSTRUCTION OF THICKENED FLAMES, AND VERIFICATION FOR PLANAR DETONATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Townsley, Dean M.; Miles, Broxton J.; Timmes, F. X.

2016-07-01

We refine our previously introduced parameterized model for explosive carbon–oxygen fusion during thermonuclear Type Ia supernovae (SNe Ia) by adding corrections to post-processing of recorded Lagrangian fluid-element histories to obtain more accurate isotopic yields. Deflagration and detonation products are verified for propagation in a medium of uniform density. A new method is introduced for reconstructing the temperature–density history within the artificially thick model deflagration front. We obtain better than 5% consistency between the electron capture computed by the burning model and yields from post-processing. For detonations, we compare to a benchmark calculation of the structure of driven steady-state planar detonationsmore » performed with a large nuclear reaction network and error-controlled integration. We verify that, for steady-state planar detonations down to a density of 5 × 10{sup 6} g cm{sup −3}, our post-processing matches the major abundances in the benchmark solution typically to better than 10% for times greater than 0.01 s after the passage of the shock front. As a test case to demonstrate the method, presented here with post-processing for the first time, we perform a two-dimensional simulation of a SN Ia in the scenario of a Chandrasekhar-mass deflagration–detonation transition (DDT). We find that reconstruction of deflagration tracks leads to slightly more complete silicon burning than without reconstruction. The resulting abundance structure of the ejecta is consistent with inferences from spectroscopic studies of observed SNe Ia. We confirm the absence of a central region of stable Fe-group material for the multi-dimensional DDT scenario. Detailed isotopic yields are tabulated and change only modestly when using deflagration reconstruction.« less

Computation of the free energy due to electron density fluctuation of a solute in solution: A QM/MM method with perturbation approach combined with a theory of solutions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Suzuoka, Daiki; Takahashi, Hideaki, E-mail: hideaki@m.tohoku.ac.jp; Morita, Akihiro

2014-04-07

We developed a perturbation approach to compute solvation free energy Δμ within the framework of QM (quantum mechanical)/MM (molecular mechanical) method combined with a theory of energy representation (QM/MM-ER). The energy shift η of the whole system due to the electronic polarization of the solute is evaluated using the second-order perturbation theory (PT2), where the electric field formed by surrounding solvent molecules is treated as the perturbation to the electronic Hamiltonian of the isolated solute. The point of our approach is that the energy shift η, thus obtained, is to be adopted for a novel energy coordinate of the distributionmore » functions which serve as fundamental variables in the free energy functional developed in our previous work. The most time-consuming part in the QM/MM-ER simulation can be, thus, avoided without serious loss of accuracy. For our benchmark set of molecules, it is demonstrated that the PT2 approach coupled with QM/MM-ER gives hydration free energies in excellent agreements with those given by the conventional method utilizing the Kohn-Sham SCF procedure except for a few molecules in the benchmark set. A variant of the approach is also proposed to deal with such difficulties associated with the problematic systems. The present approach is also advantageous to parallel implementations. We examined the parallel efficiency of our PT2 code on multi-core processors and found that the speedup increases almost linearly with respect to the number of cores. Thus, it was demonstrated that QM/MM-ER coupled with PT2 deserves practical applications to systems of interest.« less

Determining Wheel-Soil Interaction Loads Using a Meshfree Finite Element Approach Assisting Future Missions with Rover Wheel Design

NASA Technical Reports Server (NTRS)

Contreras, Michael T.; Peng, Chia-Yen; Wang, Dongdong; Chen, Jiun-Shyan

2012-01-01

A wheel experiencing sinkage and slippage events poses a high risk to rover missions as evidenced by recent mobility challenges on the Mars Exploration Rover (MER) project. Because several factors contribute to wheel sinkage and slippage conditions such as soil composition, large deformation soil behavior, wheel geometry, nonlinear contact forces, terrain irregularity, etc., there are significant benefits to modeling these events to a sufficient degree of complexity. For the purposes of modeling wheel sinkage and slippage at an engineering scale, meshfree finite element approaches enable simulations that capture sufficient detail of wheel-soil interaction while remaining computationally feasible. This study demonstrates some of the large deformation modeling capability of meshfree methods and the realistic solutions obtained by accounting for the soil material properties. A benchmark wheel-soil interaction problem is developed and analyzed using a specific class of meshfree methods called Reproducing Kernel Particle Method (RKPM). The benchmark problem is also analyzed using a commercially available finite element approach with Lagrangian meshing for comparison. RKPM results are comparable to classical pressure-sinkage terramechanics relationships proposed by Bekker-Wong. Pending experimental calibration by future work, the meshfree modeling technique will be a viable simulation tool for trade studies assisting rover wheel design.

Ray tracing method for the evaluation of grazing incidence x-ray telescopes described by spatially sampled surfaces.

PubMed

Yu, Jun; Shen, Zhengxiang; Sheng, Pengfeng; Wang, Xiaoqiang; Hailey, Charles J; Wang, Zhanshan

2018-03-01

The nested grazing incidence telescope can achieve a large collecting area in x-ray astronomy, with a large number of closely packed, thin conical mirrors. Exploiting the surface metrological data, the ray tracing method used to reconstruct the shell surface topography and evaluate the imaging performance is a powerful tool to assist iterative improvement in the fabrication process. However, current two-dimensional (2D) ray tracing codes, especially when utilized with densely sampled surface shape data, may not provide sufficient accuracy of reconstruction and are computationally cumbersome. In particular, 2D ray tracing currently employed considers coplanar rays and thus simulates only these rays along the meridional plane. This captures axial figure errors but leaves other important errors, such as roundness errors, unaccounted for. We introduce a semianalytic, three-dimensional (3D) ray tracing approach for x-ray optics that overcomes these shortcomings. And the present method is both computationally fast and accurate. We first introduce the principles and the computational details of this 3D ray tracing method. Then the computer simulations of this approach compared to 2D ray tracing are demonstrated, using an ideal conic Wolter-I telescope for benchmarking. Finally, the present 3D ray tracing is used to evaluate the performance of a prototype x-ray telescope fabricated for the enhanced x-ray timing and polarization mission.

In Search of a Time Efficient Approach to Crack and Delamination Growth Predictions in Composites

NASA Technical Reports Server (NTRS)

Krueger, Ronald; Carvalho, Nelson

2016-01-01

Analysis benchmarking was used to assess the accuracy and time efficiency of algorithms suitable for automated delamination growth analysis. First, the Floating Node Method (FNM) was introduced and its combination with a simple exponential growth law (Paris Law) and Virtual Crack Closure technique (VCCT) was discussed. Implementation of the method into a user element (UEL) in Abaqus/Standard(Registered TradeMark) was also presented. For the assessment of growth prediction capabilities, an existing benchmark case based on the Double Cantilever Beam (DCB) specimen was briefly summarized. Additionally, the development of new benchmark cases based on the Mixed-Mode Bending (MMB) specimen to assess the growth prediction capabilities under mixed-mode I/II conditions was discussed in detail. A comparison was presented, in which the benchmark cases were used to assess the existing low-cycle fatigue analysis tool in Abaqus/Standard(Registered TradeMark) in comparison to the FNM-VCCT fatigue growth analysis implementation. The low-cycle fatigue analysis tool in Abaqus/Standard(Registered TradeMark) was able to yield results that were in good agreement with the DCB benchmark example. Results for the MMB benchmark cases, however, only captured the trend correctly. The user element (FNM-VCCT) always yielded results that were in excellent agreement with all benchmark cases, at a fraction of the analysis time. The ability to assess the implementation of two methods in one finite element code illustrated the value of establishing benchmark solutions.

Restricted Boltzmann machines based oversampling and semi-supervised learning for false positive reduction in breast CAD.

PubMed

Cao, Peng; Liu, Xiaoli; Bao, Hang; Yang, Jinzhu; Zhao, Dazhe

2015-01-01

The false-positive reduction (FPR) is a crucial step in the computer aided detection system for the breast. The issues of imbalanced data distribution and the limitation of labeled samples complicate the classification procedure. To overcome these challenges, we propose oversampling and semi-supervised learning methods based on the restricted Boltzmann machines (RBMs) to solve the classification of imbalanced data with a few labeled samples. To evaluate the proposed method, we conducted a comprehensive performance study and compared its results with the commonly used techniques. Experiments on benchmark dataset of DDSM demonstrate the effectiveness of the RBMs based oversampling and semi-supervised learning method in terms of geometric mean (G-mean) for false positive reduction in Breast CAD.

Atomization simulations using an Eulerian-VOF-Lagrangian method

NASA Technical Reports Server (NTRS)

Chen, Yen-Sen; Shang, Huan-Min; Liaw, Paul; Chen, C. P.

1994-01-01

This paper summarizes the technical development and validation of a multiphase computational fluid dynamics (CFD) numerical method using the volume-of-fluid (VOF) model and a Lagrangian tracking model which can be employed to analyze general multiphase flow problems with free surface mechanism. The gas-liquid interface mass, momentum and energy conservations are modeled by continuum surface mechanisms. A new solution method is developed such that the present VOF model can be applied for all-speed flow regimes. The objectives of the present study are to develop and verify the fractional volume-of-fluid cell partitioning approach into a predictor-corrector algorithm and to demonstrate the effectiveness of the present innovative approach by simulating benchmark problems including the coaxial jet atomization.

Weak Galerkin finite element methods for Darcy flow: Anisotropy and heterogeneity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, Guang; Liu, Jiangguo; Mu, Lin

2014-11-01

This paper presents a family of weak Galerkin finite element methods (WGFEMs) for Darcy flow computation. The WGFEMs are new numerical methods that rely on the novel concept of discrete weak gradients. The WGFEMs solve for pressure unknowns both in element interiors and on the mesh skeleton. The numerical velocity is then obtained from the discrete weak gradient of the numerical pressure. The new methods are quite different than many existing numerical methods in that they are locally conservative by design, the resulting discrete linear systems are symmetric and positive-definite, and there is no need for tuning problem-dependent penalty factors.more » We test the WGFEMs on benchmark problems to demonstrate the strong potential of these new methods in handling strong anisotropy and heterogeneity in Darcy flow.« less

OpenMP performance for benchmark 2D shallow water equations using LBM

NASA Astrophysics Data System (ADS)

Sabri, Khairul; Rabbani, Hasbi; Gunawan, Putu Harry

2018-03-01

Shallow water equations or commonly referred as Saint-Venant equations are used to model fluid phenomena. These equations can be solved numerically using several methods, like Lattice Boltzmann method (LBM), SIMPLE-like Method, Finite Difference Method, Godunov-type Method, and Finite Volume Method. In this paper, the shallow water equation will be approximated using LBM or known as LABSWE and will be simulated in performance of parallel programming using OpenMP. To evaluate the performance between 2 and 4 threads parallel algorithm, ten various number of grids Lx and Ly are elaborated. The results show that using OpenMP platform, the computational time for solving LABSWE can be decreased. For instance using grid sizes 1000 × 500, the speedup of 2 and 4 threads is observed 93.54 s and 333.243 s respectively.

Computational singular perturbation analysis of stochastic chemical systems with stiffness

NASA Astrophysics Data System (ADS)

Wang, Lijin; Han, Xiaoying; Cao, Yanzhao; Najm, Habib N.

2017-04-01

Computational singular perturbation (CSP) is a useful method for analysis, reduction, and time integration of stiff ordinary differential equation systems. It has found dominant utility, in particular, in chemical reaction systems with a large range of time scales at continuum and deterministic level. On the other hand, CSP is not directly applicable to chemical reaction systems at micro or meso-scale, where stochasticity plays an non-negligible role and thus has to be taken into account. In this work we develop a novel stochastic computational singular perturbation (SCSP) analysis and time integration framework, and associated algorithm, that can be used to not only construct accurately and efficiently the numerical solutions to stiff stochastic chemical reaction systems, but also analyze the dynamics of the reduced stochastic reaction systems. The algorithm is illustrated by an application to a benchmark stochastic differential equation model, and numerical experiments are carried out to demonstrate the effectiveness of the construction.

Center for Extended Magnetohydrodynamic Modeling Cooperative Agreement

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carl R. Sovinec

The Center for Extended Magnetohydrodynamic Modeling (CEMM) is developing computer simulation models for predicting the behavior of magnetically confined plasmas. Over the first phase of support from the Department of Energy’s Scientific Discovery through Advanced Computing (SciDAC) initiative, the focus has been on macroscopic dynamics that alter the confinement properties of magnetic field configurations. The ultimate objective is to provide computational capabilities to predict plasma behavior—not unlike computational weather prediction—to optimize performance and to increase the reliability of magnetic confinement for fusion energy. Numerical modeling aids theoretical research by solving complicated mathematical models of plasma behavior including strong nonlinear effectsmore » and the influences of geometrical shaping of actual experiments. The numerical modeling itself remains an area of active research, due to challenges associated with simulating multiple temporal and spatial scales. The research summarized in this report spans computational and physical topics associated with state of the art simulation of magnetized plasmas. The tasks performed for this grant are categorized according to whether they are primarily computational, algorithmic, or application-oriented in nature. All involve the development and use of the Non-Ideal Magnetohydrodynamics with Rotation, Open Discussion (NIMROD) code, which is described at http://nimrodteam.org. With respect to computation, we have tested and refined methods for solving the large algebraic systems of equations that result from our numerical approximations of the physical model. Collaboration with the Terascale Optimal PDE Solvers (TOPS) SciDAC center led us to the SuperLU_DIST software library [http://crd.lbl.gov/~xiaoye/SuperLU/] for solving large sparse matrices using direct methods on parallel computers. Switching to this solver library boosted NIMROD’s performance by a factor of five in typical large nonlinear simulations, which has been publicized as a success story of SciDAC-fostered collaboration. Furthermore, the SuperLU software does not assume any mathematical symmetry, and its generality provides an important capability for extending the physical model beyond magnetohydrodynamics (MHD). With respect to algorithmic and model development, our most significant accomplishment is the development of a new method for solving plasma models that treat electrons as an independent plasma component. These ‘two-fluid’ models encompass MHD and add temporal and spatial scales that are beyond the response of the ion species. Implementation and testing of a previously published algorithm did not prove successful for NIMROD, and the new algorithm has since been devised, analyzed, and implemented. Two-fluid modeling, an important objective of the original NIMROD project, is now routine in 2D applications. Algorithmic components for 3D modeling are in place and tested; though, further computational work is still needed for efficiency. Other algorithmic work extends the ion-fluid stress tensor to include models for parallel and gyroviscous stresses. In addition, our hot-particle simulation capability received important refinements that permitted completion of a benchmark with the M3D code. A highlight of our applications work is the edge-localized mode (ELM) modeling, which was part of the first-ever computational Performance Target for the DOE Office of Fusion Energy Science, see http://www.science.doe.gov/ofes/performancetargets.shtml. Our efforts allowed MHD simulations to progress late into the nonlinear stage, where energy is conducted to the wall location. They also produced a two-fluid ELM simulation starting from experimental information and demonstrating critical drift effects that are characteristic of two-fluid physics. Another important application is the internal kink mode in a tokamak. Here, the primary purpose of the study has been to benchmark the two main code development lines of CEMM, NIMROD and M3D, on a relevant nonlinear problem. Results from the two codes show repeating nonlinear relaxation events driven by the kink mode over quantitatively comparable timescales. The work has launched a more comprehensive nonlinear benchmarking exercise, where realistic transport effects have an important role.« less

High Performance Computing at NASA

NASA Technical Reports Server (NTRS)

Bailey, David H.; Cooper, D. M. (Technical Monitor)

1994-01-01

The speaker will give an overview of high performance computing in the U.S. in general and within NASA in particular, including a description of the recently signed NASA-IBM cooperative agreement. The latest performance figures of various parallel systems on the NAS Parallel Benchmarks will be presented. The speaker was one of the authors of the NAS (National Aerospace Standards) Parallel Benchmarks, which are now widely cited in the industry as a measure of sustained performance on realistic high-end scientific applications. It will be shown that significant progress has been made by the highly parallel supercomputer industry during the past year or so, with several new systems, based on high-performance RISC processors, that now deliver superior performance per dollar compared to conventional supercomputers. Various pitfalls in reporting performance will be discussed. The speaker will then conclude by assessing the general state of the high performance computing field.

Integrating CFD, CAA, and Experiments Towards Benchmark Datasets for Airframe Noise Problems

NASA Technical Reports Server (NTRS)

Choudhari, Meelan M.; Yamamoto, Kazuomi

2012-01-01

Airframe noise corresponds to the acoustic radiation due to turbulent flow in the vicinity of airframe components such as high-lift devices and landing gears. The combination of geometric complexity, high Reynolds number turbulence, multiple regions of separation, and a strong coupling with adjacent physical components makes the problem of airframe noise highly challenging. Since 2010, the American Institute of Aeronautics and Astronautics has organized an ongoing series of workshops devoted to Benchmark Problems for Airframe Noise Computations (BANC). The BANC workshops are aimed at enabling a systematic progress in the understanding and high-fidelity predictions of airframe noise via collaborative investigations that integrate state of the art computational fluid dynamics, computational aeroacoustics, and in depth, holistic, and multifacility measurements targeting a selected set of canonical yet realistic configurations. This paper provides a brief summary of the BANC effort, including its technical objectives, strategy, and selective outcomes thus far.

The Equivalent Thermal Resistance of Tile Roofs with and without Batten Systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, William A

Clay and concrete tile roofs were installed on a fully instrumented attic test facility operating in East Tennessee s climate. Roof, attic and deck temperatures and heat flows were recorded for each of the tile roofs and also on an adjacent attic cavity covered with a conventionally pigmented and direct-nailed asphalt shingle roof. The data were used to benchmark a computer tool for simulation of roofs and attics and the tool used to develop an approach for computing an equivalent seasonal R-value for sub-tile venting. The approach computed equal heat fluxes through the ceilings of roofs having different combinations ofmore » surface radiation properties and or building constructions. A direct nailed shingle roof served as a control for estimating the equivalent thermal resistance of the air space. Simulations were benchmarked to data in the ASHRAE Fundamentals for the thermal resistance of inclined and closed air spaces.« less

Prediction of physical protein protein interactions

NASA Astrophysics Data System (ADS)

Szilágyi, András; Grimm, Vera; Arakaki, Adrián K.; Skolnick, Jeffrey

2005-06-01

Many essential cellular processes such as signal transduction, transport, cellular motion and most regulatory mechanisms are mediated by protein-protein interactions. In recent years, new experimental techniques have been developed to discover the protein-protein interaction networks of several organisms. However, the accuracy and coverage of these techniques have proven to be limited, and computational approaches remain essential both to assist in the design and validation of experimental studies and for the prediction of interaction partners and detailed structures of protein complexes. Here, we provide a critical overview of existing structure-independent and structure-based computational methods. Although these techniques have significantly advanced in the past few years, we find that most of them are still in their infancy. We also provide an overview of experimental techniques for the detection of protein-protein interactions. Although the developments are promising, false positive and false negative results are common, and reliable detection is possible only by taking a consensus of different experimental approaches. The shortcomings of experimental techniques affect both the further development and the fair evaluation of computational prediction methods. For an adequate comparative evaluation of prediction and high-throughput experimental methods, an appropriately large benchmark set of biophysically characterized protein complexes would be needed, but is sorely lacking.

Towards a framework for testing general relativity with extreme-mass-ratio-inspiral observations

NASA Astrophysics Data System (ADS)

Chua, A. J. K.; Hee, S.; Handley, W. J.; Higson, E.; Moore, C. J.; Gair, J. R.; Hobson, M. P.; Lasenby, A. N.

2018-07-01

Extreme-mass-ratio-inspiral observations from future space-based gravitational-wave detectors such as LISA will enable strong-field tests of general relativity with unprecedented precision, but at prohibitive computational cost if existing statistical techniques are used. In one such test that is currently employed for LIGO black hole binary mergers, generic deviations from relativity are represented by N deformation parameters in a generalized waveform model; the Bayesian evidence for each of its 2N combinatorial submodels is then combined into a posterior odds ratio for modified gravity over relativity in a null-hypothesis test. We adapt and apply this test to a generalized model for extreme-mass-ratio inspirals constructed on deformed black hole spacetimes, and focus our investigation on how computational efficiency can be increased through an evidence-free method of model selection. This method is akin to the algorithm known as product-space Markov chain Monte Carlo, but uses nested sampling and improved error estimates from a rethreading technique. We perform benchmarking and robustness checks for the method, and find order-of-magnitude computational gains over regular nested sampling in the case of synthetic data generated from the null model.

Localized Ambient Solidity Separation Algorithm Based Computer User Segmentation.

PubMed

Sun, Xiao; Zhang, Tongda; Chai, Yueting; Liu, Yi

2015-01-01

Most of popular clustering methods typically have some strong assumptions of the dataset. For example, the k-means implicitly assumes that all clusters come from spherical Gaussian distributions which have different means but the same covariance. However, when dealing with datasets that have diverse distribution shapes or high dimensionality, these assumptions might not be valid anymore. In order to overcome this weakness, we proposed a new clustering algorithm named localized ambient solidity separation (LASS) algorithm, using a new isolation criterion called centroid distance. Compared with other density based isolation criteria, our proposed centroid distance isolation criterion addresses the problem caused by high dimensionality and varying density. The experiment on a designed two-dimensional benchmark dataset shows that our proposed LASS algorithm not only inherits the advantage of the original dissimilarity increments clustering method to separate naturally isolated clusters but also can identify the clusters which are adjacent, overlapping, and under background noise. Finally, we compared our LASS algorithm with the dissimilarity increments clustering method on a massive computer user dataset with over two million records that contains demographic and behaviors information. The results show that LASS algorithm works extremely well on this computer user dataset and can gain more knowledge from it.

Application of an Upwind High Resolution Finite-Differencing Scheme and Multigrid Method in Steady-State Incompressible Flow Simulations

NASA Technical Reports Server (NTRS)

Yang, Cheng I.; Guo, Yan-Hu; Liu, C.- H.

1996-01-01

The analysis and design of a submarine propulsor requires the ability to predict the characteristics of both laminar and turbulent flows to a higher degree of accuracy. This report presents results of certain benchmark computations based on an upwind, high-resolution, finite-differencing Navier-Stokes solver. The purpose of the computations is to evaluate the ability, the accuracy and the performance of the solver in the simulation of detailed features of viscous flows. Features of interest include flow separation and reattachment, surface pressure and skin friction distributions. Those features are particularly relevant to the propulsor analysis. Test cases with a wide range of Reynolds numbers are selected; therefore, the effects of the convective and the diffusive terms of the solver can be evaluated separately. Test cases include flows over bluff bodies, such as circular cylinders and spheres, at various low Reynolds numbers, flows over a flat plate with and without turbulence effects, and turbulent flows over axisymmetric bodies with and without propulsor effects. Finally, to enhance the iterative solution procedure, a full approximation scheme V-cycle multigrid method is implemented. Preliminary results indicate that the method significantly reduces the computational effort.

Localized Ambient Solidity Separation Algorithm Based Computer User Segmentation

PubMed Central

Sun, Xiao; Zhang, Tongda; Chai, Yueting; Liu, Yi

2015-01-01

Most of popular clustering methods typically have some strong assumptions of the dataset. For example, the k-means implicitly assumes that all clusters come from spherical Gaussian distributions which have different means but the same covariance. However, when dealing with datasets that have diverse distribution shapes or high dimensionality, these assumptions might not be valid anymore. In order to overcome this weakness, we proposed a new clustering algorithm named localized ambient solidity separation (LASS) algorithm, using a new isolation criterion called centroid distance. Compared with other density based isolation criteria, our proposed centroid distance isolation criterion addresses the problem caused by high dimensionality and varying density. The experiment on a designed two-dimensional benchmark dataset shows that our proposed LASS algorithm not only inherits the advantage of the original dissimilarity increments clustering method to separate naturally isolated clusters but also can identify the clusters which are adjacent, overlapping, and under background noise. Finally, we compared our LASS algorithm with the dissimilarity increments clustering method on a massive computer user dataset with over two million records that contains demographic and behaviors information. The results show that LASS algorithm works extremely well on this computer user dataset and can gain more knowledge from it. PMID:26221133

Towards a framework for testing general relativity with extreme-mass-ratio-inspiral observations

NASA Astrophysics Data System (ADS)

Chua, A. J. K.; Hee, S.; Handley, W. J.; Higson, E.; Moore, C. J.; Gair, J. R.; Hobson, M. P.; Lasenby, A. N.

2018-04-01

Extreme-mass-ratio-inspiral observations from future space-based gravitational-wave detectors such as LISA will enable strong-field tests of general relativity with unprecedented precision, but at prohibitive computational cost if existing statistical techniques are used. In one such test that is currently employed for LIGO black-hole binary mergers, generic deviations from relativity are represented by N deformation parameters in a generalised waveform model; the Bayesian evidence for each of its 2N combinatorial submodels is then combined into a posterior odds ratio for modified gravity over relativity in a null-hypothesis test. We adapt and apply this test to a generalised model for extreme-mass-ratio inspirals constructed on deformed black-hole spacetimes, and focus our investigation on how computational efficiency can be increased through an evidence-free method of model selection. This method is akin to the algorithm known as product-space Markov chain Monte Carlo, but uses nested sampling and improved error estimates from a rethreading technique. We perform benchmarking and robustness checks for the method, and find order-of-magnitude computational gains over regular nested sampling in the case of synthetic data generated from the null model.

Hermite regularization of the lattice Boltzmann method for open source computational aeroacoustics.

PubMed

Brogi, F; Malaspinas, O; Chopard, B; Bonadonna, C

2017-10-01

The lattice Boltzmann method (LBM) is emerging as a powerful engineering tool for aeroacoustic computations. However, the LBM has been shown to present accuracy and stability issues in the medium-low Mach number range, which is of interest for aeroacoustic applications. Several solutions have been proposed but are often too computationally expensive, do not retain the simplicity and the advantages typical of the LBM, or are not described well enough to be usable by the community due to proprietary software policies. An original regularized collision operator is proposed, based on the expansion of Hermite polynomials, that greatly improves the accuracy and stability of the LBM without significantly altering its algorithm. The regularized LBM can be easily coupled with both non-reflective boundary conditions and a multi-level grid strategy, essential ingredients for aeroacoustic simulations. Excellent agreement was found between this approach and both experimental and numerical data on two different benchmarks: the laminar, unsteady flow past a 2D cylinder and the 3D turbulent jet. Finally, most of the aeroacoustic computations with LBM have been done with commercial software, while here the entire theoretical framework is implemented using an open source library (palabos).

Parallel algorithms for quantum chemistry. I. Integral transformations on a hypercube multiprocessor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Whiteside, R.A.; Binkley, J.S.; Colvin, M.E.

1987-02-15

For many years it has been recognized that fundamental physical constraints such as the speed of light will limit the ultimate speed of single processor computers to less than about three billion floating point operations per second (3 GFLOPS). This limitation is becoming increasingly restrictive as commercially available machines are now within an order of magnitude of this asymptotic limit. A natural way to avoid this limit is to harness together many processors to work on a single computational problem. In principle, these parallel processing computers have speeds limited only by the number of processors one chooses to acquire. Themore » usefulness of potentially unlimited processing speed to a computationally intensive field such as quantum chemistry is obvious. If these methods are to be applied to significantly larger chemical systems, parallel schemes will have to be employed. For this reason we have developed distributed-memory algorithms for a number of standard quantum chemical methods. We are currently implementing these on a 32 processor Intel hypercube. In this paper we present our algorithm and benchmark results for one of the bottleneck steps in quantum chemical calculations: the four index integral transformation.« less

Parameterized Micro-benchmarking: An Auto-tuning Approach for Complex Applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ma, Wenjing; Krishnamoorthy, Sriram; Agrawal, Gagan

2012-05-15

Auto-tuning has emerged as an important practical method for creating highly optimized implementations of key computational kernels and applications. However, the growing complexity of architectures and applications is creating new challenges for auto-tuning. Complex applications can involve a prohibitively large search space that precludes empirical auto-tuning. Similarly, architectures are becoming increasingly complicated, making it hard to model performance. In this paper, we focus on the challenge to auto-tuning presented by applications with a large number of kernels and kernel instantiations. While these kernels may share a somewhat similar pattern, they differ considerably in problem sizes and the exact computation performed.more » We propose and evaluate a new approach to auto-tuning which we refer to as parameterized micro-benchmarking. It is an alternative to the two existing classes of approaches to auto-tuning: analytical model-based and empirical search-based. Particularly, we argue that the former may not be able to capture all the architectural features that impact performance, whereas the latter might be too expensive for an application that has several different kernels. In our approach, different expressions in the application, different possible implementations of each expression, and the key architectural features, are used to derive a simple micro-benchmark and a small parameter space. This allows us to learn the most significant features of the architecture that can impact the choice of implementation for each kernel. We have evaluated our approach in the context of GPU implementations of tensor contraction expressions encountered in excited state calculations in quantum chemistry. We have focused on two aspects of GPUs that affect tensor contraction execution: memory access patterns and kernel consolidation. Using our parameterized micro-benchmarking approach, we obtain a speedup of up to 2 over the version that used default optimizations, but no auto-tuning. We demonstrate that observations made from microbenchmarks match the behavior seen from real expressions. In the process, we make important observations about the memory hierarchy of two of the most recent NVIDIA GPUs, which can be used in other optimization frameworks as well.« less

Three-dimensional compound comparison methods and their application in drug discovery.

PubMed

Shin, Woong-Hee; Zhu, Xiaolei; Bures, Mark Gregory; Kihara, Daisuke

2015-07-16

Virtual screening has been widely used in the drug discovery process. Ligand-based virtual screening (LBVS) methods compare a library of compounds with a known active ligand. Two notable advantages of LBVS methods are that they do not require structural information of a target receptor and that they are faster than structure-based methods. LBVS methods can be classified based on the complexity of ligand structure information utilized: one-dimensional (1D), two-dimensional (2D), and three-dimensional (3D). Unlike 1D and 2D methods, 3D methods can have enhanced performance since they treat the conformational flexibility of compounds. In this paper, a number of 3D methods will be reviewed. In addition, four representative 3D methods were benchmarked to understand their performance in virtual screening. Specifically, we tested overall performance in key aspects including the ability to find dissimilar active compounds, and computational speed.

Decentralized PID controller for TITO systems using characteristic ratio assignment with an experimental application.

PubMed

Hajare, V D; Patre, B M

2015-11-01

This paper presents a decentralized PID controller design method for two input two output (TITO) systems with time delay using characteristic ratio assignment (CRA) method. The ability of CRA method to design controller for desired transient response has been explored for TITO systems. The design methodology uses an ideal decoupler to reduce the interaction. Each decoupled subsystem is reduced to first order plus dead time (FOPDT) model to design independent diagonal controllers. Based on specified overshoot and settling time, the controller parameters are computed using CRA method. To verify performance of the proposed controller, two benchmark simulation examples are presented. To demonstrate applicability of the proposed controller, experimentation is performed on real life interacting coupled tank level system. Copyright © 2015 ISA. Published by Elsevier Ltd. All rights reserved.

Search-free license plate localization based on saliency and local variance estimation

NASA Astrophysics Data System (ADS)

Safaei, Amin; Tang, H. L.; Sanei, S.

2015-02-01

In recent years, the performance and accuracy of automatic license plate number recognition (ALPR) systems have greatly improved, however the increasing number of applications for such systems have made ALPR research more challenging than ever. The inherent computational complexity of search dependent algorithms remains a major problem for current ALPR systems. This paper proposes a novel search-free method of localization based on the estimation of saliency and local variance. Gabor functions are then used to validate the choice of candidate license plate. The algorithm was applied to three image datasets with different levels of complexity and the results compared with a number of benchmark methods, particularly in terms of speed. The proposed method outperforms the state of the art methods and can be used for real time applications.

A 3D global-to-local deformable mesh model based registration and anatomy-constrained segmentation method for image guided prostate radiotherapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou Jinghao; Kim, Sung; Jabbour, Salma

2010-03-15

Purpose: In the external beam radiation treatment of prostate cancers, successful implementation of adaptive radiotherapy and conformal radiation dose delivery is highly dependent on precise and expeditious segmentation and registration of the prostate volume between the simulation and the treatment images. The purpose of this study is to develop a novel, fast, and accurate segmentation and registration method to increase the computational efficiency to meet the restricted clinical treatment time requirement in image guided radiotherapy. Methods: The method developed in this study used soft tissues to capture the transformation between the 3D planning CT (pCT) images and 3D cone-beam CTmore » (CBCT) treatment images. The method incorporated a global-to-local deformable mesh model based registration framework as well as an automatic anatomy-constrained robust active shape model (ACRASM) based segmentation algorithm in the 3D CBCT images. The global registration was based on the mutual information method, and the local registration was to minimize the Euclidian distance of the corresponding nodal points from the global transformation of deformable mesh models, which implicitly used the information of the segmented target volume. The method was applied on six data sets of prostate cancer patients. Target volumes delineated by the same radiation oncologist on the pCT and CBCT were chosen as the benchmarks and were compared to the segmented and registered results. The distance-based and the volume-based estimators were used to quantitatively evaluate the results of segmentation and registration. Results: The ACRASM segmentation algorithm was compared to the original active shape model (ASM) algorithm by evaluating the values of the distance-based estimators. With respect to the corresponding benchmarks, the mean distance ranged from -0.85 to 0.84 mm for ACRASM and from -1.44 to 1.17 mm for ASM. The mean absolute distance ranged from 1.77 to 3.07 mm for ACRASM and from 2.45 to 6.54 mm for ASM. The volume overlap ratio ranged from 79% to 91% for ACRASM and from 44% to 80% for ASM. These data demonstrated that the segmentation results of ACRASM were in better agreement with the corresponding benchmarks than those of ASM. The developed registration algorithm was quantitatively evaluated by comparing the registered target volumes from the pCT to the benchmarks on the CBCT. The mean distance and the root mean square error ranged from 0.38 to 2.2 mm and from 0.45 to 2.36 mm, respectively, between the CBCT images and the registered pCT. The mean overlap ratio of the prostate volumes ranged from 85.2% to 95% after registration. The average time of the ACRASM-based segmentation was under 1 min. The average time of the global transformation was from 2 to 4 min on two 3D volumes and the average time of the local transformation was from 20 to 34 s on two deformable superquadrics mesh models. Conclusions: A novel and fast segmentation and deformable registration method was developed to capture the transformation between the planning and treatment images for external beam radiotherapy of prostate cancers. This method increases the computational efficiency and may provide foundation to achieve real time adaptive radiotherapy.« less

Similarity indices of meteo-climatic gauging stations: definition and comparison.

PubMed

Barca, Emanuele; Bruno, Delia Evelina; Passarella, Giuseppe

2016-07-01

Space-time dependencies among monitoring network stations have been investigated to detect and quantify similarity relationships among gauging stations. In this work, besides the well-known rank correlation index, two new similarity indices have been defined and applied to compute the similarity matrix related to the Apulian meteo-climatic monitoring network. The similarity matrices can be applied to address reliably the issue of missing data in space-time series. In order to establish the effectiveness of the similarity indices, a simulation test was then designed and performed with the aim of estimating missing monthly rainfall rates in a suitably selected gauging station. The results of the simulation allowed us to evaluate the effectiveness of the proposed similarity indices. Finally, the multiple imputation by chained equations method was used as a benchmark to have an absolute yardstick for comparing the outcomes of the test. In conclusion, the new proposed multiplicative similarity index resulted at least as reliable as the selected benchmark.

Community-based benchmarking improves spike rate inference from two-photon calcium imaging data.

PubMed

Berens, Philipp; Freeman, Jeremy; Deneux, Thomas; Chenkov, Nikolay; McColgan, Thomas; Speiser, Artur; Macke, Jakob H; Turaga, Srinivas C; Mineault, Patrick; Rupprecht, Peter; Gerhard, Stephan; Friedrich, Rainer W; Friedrich, Johannes; Paninski, Liam; Pachitariu, Marius; Harris, Kenneth D; Bolte, Ben; Machado, Timothy A; Ringach, Dario; Stone, Jasmine; Rogerson, Luke E; Sofroniew, Nicolas J; Reimer, Jacob; Froudarakis, Emmanouil; Euler, Thomas; Román Rosón, Miroslav; Theis, Lucas; Tolias, Andreas S; Bethge, Matthias

2018-05-01

In recent years, two-photon calcium imaging has become a standard tool to probe the function of neural circuits and to study computations in neuronal populations. However, the acquired signal is only an indirect measurement of neural activity due to the comparatively slow dynamics of fluorescent calcium indicators. Different algorithms for estimating spike rates from noisy calcium measurements have been proposed in the past, but it is an open question how far performance can be improved. Here, we report the results of the spikefinder challenge, launched to catalyze the development of new spike rate inference algorithms through crowd-sourcing. We present ten of the submitted algorithms which show improved performance compared to previously evaluated methods. Interestingly, the top-performing algorithms are based on a wide range of principles from deep neural networks to generative models, yet provide highly correlated estimates of the neural activity. The competition shows that benchmark challenges can drive algorithmic developments in neuroscience.

Moving template analysis of crack growth. 1: Procedure development

NASA Astrophysics Data System (ADS)

Padovan, Joe; Guo, Y. H.

1994-06-01

Based on a moving template procedure, this two part series will develop a method to follow the crack tip physics in a self-adaptive manner which provides a uniformly accurate prediction of crack growth. For multiple crack environments, this is achieved by attaching a moving template to each crack tip. The templates are each individually oriented to follow the associated growth orientation and rate. In this part, the essentials of the procedure are derived for application to fatigue crack environments. Overall the scheme derived possesses several hierarchical levels, i.e. the global model, the interpolatively tied moving template, and a multilevel element death option to simulate the crack wake. To speed up computation, the hierarchical polytree scheme is used to reorganize the global stiffness inversion process. In addition to developing the various features of the scheme, the accuracy of predictions for various crack lengths is also benchmarked. Part 2 extends the scheme to multiple crack problems. Extensive benchmarking is also presented to verify the scheme.

Developing a dashboard for benchmarking the productivity of a medication therapy management program.

PubMed

Umbreit, Audrey; Holm, Emily; Gander, Kelsey; Davis, Kelsie; Dittrich, Kristina; Jandl, Vanda; Odell, Laura; Sweeten, Perry

To describe a method for internal benchmarking of medication therapy management (MTM) pharmacist activities. Multisite MTM pharmacist practices within an integrated health care system. MTM pharmacists are located within primary care clinics and provide medication management through collaborative practice. MTM pharmacist activity is grouped into 3 categories: direct patient care, nonvisit patient care, and professional activities. MTM pharmacist activities were tracked with the use of the computer-based application Pharmacist Ambulatory Resource Management System (PhARMS) over a 12-month period to measure growth during a time of expansion. A total of 81% of MTM pharmacist time was recorded. A total of 1655.1 hours (41%) was nonvisit patient care, 1185.2 hours (29%) was direct patient care, and 1190.4 hours (30%) was professional activities. The number of patient visits per month increased during the study period. There were 1496 direct patient care encounters documented. Of those, 1051 (70.2%) were face-to-face visits, 257 (17.2%) were by telephone, and 188 (12.6%) were chart reviews. Nonvisit patient care and professional activities also increased during the period. PhARMS reported MTM pharmacist activities and captured nonvisit patient care work not tracked elsewhere. Internal benchmarking data proved to be useful for justifying increases in MTM pharmacist personnel resources. Reviewing data helped to identify best practices from high-performing sites. Limitations include potential for self-reporting bias and lack of patient outcomes data. Implementing PhARMS facilitated internal benchmarking of patient care and nonpatient care activities in a regional MTM program. Copyright © 2017 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

AGREEMENT AND COVERAGE OF INDICATORS OF RESPONSE TO INTERVENTION: A MULTI-METHOD COMPARISON AND SIMULATION

PubMed Central

Fletcher, Jack M.; Stuebing, Karla K.; Barth, Amy E.; Miciak, Jeremy; Francis, David J.; Denton, Carolyn A.

2013-01-01

Purpose Agreement across methods for identifying students as inadequate responders or as learning disabled is often poor. We report (1) an empirical examination of final status (post-intervention benchmarks) and dual-discrepancy growth methods based on growth during the intervention and final status for assessing response to intervention; and (2) a statistical simulation of psychometric issues that may explain low agreement. Methods After a Tier 2 intervention, final status benchmark criteria were used to identify 104 inadequate and 85 adequate responders to intervention, with comparisons of agreement and coverage for these methods and a dual-discrepancy method. Factors affecting agreement were investigated using computer simulation to manipulate reliability, the intercorrelation between measures, cut points, normative samples, and sample size. Results Identification of inadequate responders based on individual measures showed that single measures tended not to identify many members of the pool of 104 inadequate responders. Poor to fair levels of agreement for identifying inadequate responders were apparent between pairs of measures In the simulation, comparisons across two simulated measures generated indices of agreement (kappa) that were generally low because of multiple psychometric issues inherent in any test. Conclusions Expecting excellent agreement between two correlated tests with even small amounts of unreliability may not be realistic. Assessing outcomes based on multiple measures, such as level of CBM performance and short norm-referenced assessments of fluency may improve the reliability of diagnostic decisions. PMID:25364090

Experimental flutter boundaries with unsteady pressure distributions for the NACA 0012 Benchmark Model

NASA Technical Reports Server (NTRS)

Rivera, Jose A., Jr.; Dansberry, Bryan E.; Farmer, Moses G.; Eckstrom, Clinton V.; Seidel, David A.; Bennett, Robert M.

1991-01-01

The Structural Dynamics Div. at NASA-Langley has started a wind tunnel activity referred to as the Benchmark Models Program. The objective is to acquire test data that will be useful for developing and evaluating aeroelastic type Computational Fluid Dynamics codes currently in use or under development. The progress is described which was achieved in testing the first model in the Benchmark Models Program. Experimental flutter boundaries are presented for a rigid semispan model (NACA 0012 airfoil section) mounted on a flexible mount system. Also, steady and unsteady pressure measurements taken at the flutter condition are presented. The pressure data were acquired over the entire model chord located at the 60 pct. span station.

M-Isomap: Orthogonal Constrained Marginal Isomap for Nonlinear Dimensionality Reduction.

PubMed

Zhang, Zhao; Chow, Tommy W S; Zhao, Mingbo

2013-02-01

Isomap is a well-known nonlinear dimensionality reduction (DR) method, aiming at preserving geodesic distances of all similarity pairs for delivering highly nonlinear manifolds. Isomap is efficient in visualizing synthetic data sets, but it usually delivers unsatisfactory results in benchmark cases. This paper incorporates the pairwise constraints into Isomap and proposes a marginal Isomap (M-Isomap) for manifold learning. The pairwise Cannot-Link and Must-Link constraints are used to specify the types of neighborhoods. M-Isomap computes the shortest path distances over constrained neighborhood graphs and guides the nonlinear DR through separating the interclass neighbors. As a result, large margins between both interand intraclass clusters are delivered and enhanced compactness of intracluster points is achieved at the same time. The validity of M-Isomap is examined by extensive simulations over synthetic, University of California, Irvine, and benchmark real Olivetti Research Library, YALE, and CMU Pose, Illumination, and Expression databases. The data visualization and clustering power of M-Isomap are compared with those of six related DR methods. The visualization results show that M-Isomap is able to deliver more separate clusters. Clustering evaluations also demonstrate that M-Isomap delivers comparable or even better results than some state-of-the-art DR algorithms.

Experimental power density distribution benchmark in the TRIGA Mark II reactor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Snoj, L.; Stancar, Z.; Radulovic, V.

2012-07-01

In order to improve the power calibration process and to benchmark the existing computational model of the TRIGA Mark II reactor at the Josef Stefan Inst. (JSI), a bilateral project was started as part of the agreement between the French Commissariat a l'energie atomique et aux energies alternatives (CEA) and the Ministry of higher education, science and technology of Slovenia. One of the objectives of the project was to analyze and improve the power calibration process of the JSI TRIGA reactor (procedural improvement and uncertainty reduction) by using absolutely calibrated CEA fission chambers (FCs). This is one of the fewmore » available power density distribution benchmarks for testing not only the fission rate distribution but also the absolute values of the fission rates. Our preliminary calculations indicate that the total experimental uncertainty of the measured reaction rate is sufficiently low that the experiments could be considered as benchmark experiments. (authors)« less

Benchmarking, Total Quality Management, and Libraries.

ERIC Educational Resources Information Center

Shaughnessy, Thomas W.

1993-01-01

Discussion of the use of Total Quality Management (TQM) in higher education and academic libraries focuses on the identification, collection, and use of reliable data. Methods for measuring quality, including benchmarking, are described; performance measures are considered; and benchmarking techniques are examined. (11 references) (MES)

Predicting Ligand Binding Sites on Protein Surfaces by 3-Dimensional Probability Density Distributions of Interacting Atoms

PubMed Central

Jian, Jhih-Wei; Elumalai, Pavadai; Pitti, Thejkiran; Wu, Chih Yuan; Tsai, Keng-Chang; Chang, Jeng-Yih; Peng, Hung-Pin; Yang, An-Suei

2016-01-01

Predicting ligand binding sites (LBSs) on protein structures, which are obtained either from experimental or computational methods, is a useful first step in functional annotation or structure-based drug design for the protein structures. In this work, the structure-based machine learning algorithm ISMBLab-LIG was developed to predict LBSs on protein surfaces with input attributes derived from the three-dimensional probability density maps of interacting atoms, which were reconstructed on the query protein surfaces and were relatively insensitive to local conformational variations of the tentative ligand binding sites. The prediction accuracy of the ISMBLab-LIG predictors is comparable to that of the best LBS predictors benchmarked on several well-established testing datasets. More importantly, the ISMBLab-LIG algorithm has substantial tolerance to the prediction uncertainties of computationally derived protein structure models. As such, the method is particularly useful for predicting LBSs not only on experimental protein structures without known LBS templates in the database but also on computationally predicted model protein structures with structural uncertainties in the tentative ligand binding sites. PMID:27513851

PHD TUTORIAL: A complete numerical approach to electron hydrogen collisions

NASA Astrophysics Data System (ADS)

Bartlett, Philip L.

2006-11-01

This tutorial presents an extensive computational study of electron-impact scattering and ionization of atomic hydrogen and hydrogenic ions, through the solution of the non-relativistic Schrödinger equation in coordinate space using propagating exterior complex scaling (PECS). It details the complete numerical and computational development of the PECS method, which enables highly computationally-efficient solution of these collision systems. Benchmark results are presented for a complete range of electron-hydrogen collisions, including discrete elastic and inelastic scattering both below and above the ionization threshold energy, very low-energy ionizing collisions through to moderately high-energy ionizing collisions, ground-state and excited-state targets and charged hydrogenic targets with Z <= 4. Total ionization cross sections through to fully differential cross sections, both in-plane and out-of-plane, are given and are found to be in excellent accord with other state-of-the-art methods and measurements, where available. We also review our recent confirmation (Bartlett and Stelbovics 2004 Phys. Rev. Lett. 93 233201) of the Wannier and related threshold laws for e-H collisions.

An Improved Lattice Boltzmann Model for Non-Newtonian Flows with Applications to Solid-Fluid Interactions in External Flows

NASA Astrophysics Data System (ADS)

Adam, Saad; Premnath, Kannan

2016-11-01

Fluid mechanics of non-Newtonian fluids, which arise in numerous settings, are characterized by non-linear constitutive models that pose certain unique challenges for computational methods. Here, we consider the lattice Boltzmann method (LBM), which offers some computational advantages due to its kinetic basis and its simpler stream-and-collide procedure enabling efficient simulations. However, further improvements are necessary to improve its numerical stability and accuracy for computations involving broader parameter ranges. Hence, in this study, we extend the cascaded LBM formulation by modifying its moment equilibria and relaxation parameters to handle a variety of non-Newtonian constitutive equations, including power-law and Bingham fluids, with improved stability. In addition, we include corrections to the moment equilibria to obtain an inertial frame invariant scheme without cubic-velocity defects. After preforming its validation study for various benchmark flows, we study the physics of non-Newtonian flow over pairs of circular and square cylinders in a tandem arrangement, especially the wake structure interactions and their effects on resulting forces in each cylinder, and elucidate the effect of the various characteristic parameters.