Applications of large-scale density functional theory in biology

NASA Astrophysics Data System (ADS)

Cole, Daniel J.; Hine, Nicholas D. M.

2016-10-01

Density functional theory (DFT) has become a routine tool for the computation of electronic structure in the physics, materials and chemistry fields. Yet the application of traditional DFT to problems in the biological sciences is hindered, to a large extent, by the unfavourable scaling of the computational effort with system size. Here, we review some of the major software and functionality advances that enable insightful electronic structure calculations to be performed on systems comprising many thousands of atoms. We describe some of the early applications of large-scale DFT to the computation of the electronic properties and structure of biomolecules, as well as to paradigmatic problems in enzymology, metalloproteins, photosynthesis and computer-aided drug design. With this review, we hope to demonstrate that first principles modelling of biological structure-function relationships are approaching a reality.

Expanding Computer Science Education in Schools: Understanding Teacher Experiences and Challenges

ERIC Educational Resources Information Center

Yadav, Aman; Gretter, Sarah; Hambrusch, Susanne; Sands, Phil

2017-01-01

The increased push for teaching computer science (CS) in schools in the United States requires training a large number of new K-12 teachers. The current efforts to increase the number of CS teachers have predominantly focused on training teachers from other content areas. In order to support these beginning CS teachers, we need to better…

Swept-Wing Ice Accretion Characterization and Aerodynamics

NASA Technical Reports Server (NTRS)

Broeren, Andy P.; Potapczuk, Mark G.; Riley, James T.; Villedieu, Philippe; Moens, Frederic; Bragg, Michael B.

2013-01-01

NASA, FAA, ONERA, the University of Illinois and Boeing have embarked on a significant, collaborative research effort to address the technical challenges associated with icing on large-scale, three-dimensional swept wings. The overall goal is to improve the fidelity of experimental and computational simulation methods for swept-wing ice accretion formation and resulting aerodynamic effect. A seven-phase research effort has been designed that incorporates ice-accretion and aerodynamic experiments and computational simulations. As the baseline, full-scale, swept-wing-reference geometry, this research will utilize the 65% scale Common Research Model configuration. Ice-accretion testing will be conducted in the NASA Icing Research Tunnel for three hybrid swept-wing models representing the 20%, 64% and 83% semispan stations of the baseline-reference wing. Three-dimensional measurement techniques are being developed and validated to document the experimental ice-accretion geometries. Artificial ice shapes of varying geometric fidelity will be developed for aerodynamic testing over a large Reynolds number range in the ONERA F1 pressurized wind tunnel and in a smaller-scale atmospheric wind tunnel. Concurrent research will be conducted to explore and further develop the use of computational simulation tools for ice accretion and aerodynamics on swept wings. The combined results of this research effort will result in an improved understanding of the ice formation and aerodynamic effects on swept wings. The purpose of this paper is to describe this research effort in more detail and report on the current results and status to date. 1

Swept-Wing Ice Accretion Characterization and Aerodynamics

NASA Technical Reports Server (NTRS)

Broeren, Andy P.; Potapczuk, Mark G.; Riley, James T.; Villedieu, Philippe; Moens, Frederic; Bragg, Michael B.

2013-01-01

NASA, FAA, ONERA, the University of Illinois and Boeing have embarked on a significant, collaborative research effort to address the technical challenges associated with icing on large-scale, three-dimensional swept wings. The overall goal is to improve the fidelity of experimental and computational simulation methods for swept-wing ice accretion formation and resulting aerodynamic effect. A seven-phase research effort has been designed that incorporates ice-accretion and aerodynamic experiments and computational simulations. As the baseline, full-scale, swept-wing-reference geometry, this research will utilize the 65 percent scale Common Research Model configuration. Ice-accretion testing will be conducted in the NASA Icing Research Tunnel for three hybrid swept-wing models representing the 20, 64 and 83 percent semispan stations of the baseline-reference wing. Threedimensional measurement techniques are being developed and validated to document the experimental ice-accretion geometries. Artificial ice shapes of varying geometric fidelity will be developed for aerodynamic testing over a large Reynolds number range in the ONERA F1 pressurized wind tunnel and in a smaller-scale atmospheric wind tunnel. Concurrent research will be conducted to explore and further develop the use of computational simulation tools for ice accretion and aerodynamics on swept wings. The combined results of this research effort will result in an improved understanding of the ice formation and aerodynamic effects on swept wings. The purpose of this paper is to describe this research effort in more detail and report on the current results and status to date.

Large eddy simulations and direct numerical simulations of high speed turbulent reacting flows

NASA Technical Reports Server (NTRS)

Givi, Peyman; Madnia, C. K.; Steinberger, C. J.; Tsai, A.

1991-01-01

This research is involved with the implementations of advanced computational schemes based on large eddy simulations (LES) and direct numerical simulations (DNS) to study the phenomenon of mixing and its coupling with chemical reactions in compressible turbulent flows. In the efforts related to LES, a research program was initiated to extend the present capabilities of this method for the treatment of chemically reacting flows, whereas in the DNS efforts, focus was on detailed investigations of the effects of compressibility, heat release, and nonequilibrium kinetics modeling in high speed reacting flows. The efforts to date were primarily focussed on simulations of simple flows, namely, homogeneous compressible flows and temporally developing hign speed mixing layers. A summary of the accomplishments is provided.

Practice of Organisational Strategies of Improving Computer Rooms for Promoting Smart Education Using ICT Equipment

ERIC Educational Resources Information Center

Ogawa, Nobuyuki; Shimizu, Akira

2017-01-01

This paper describes our concrete efforts to improve the functions of the computer rooms in the Information Processing Center from among several organisational strategies which can assume a large role in the next-generation education, while examining the practice of active learning by the faculty in all classes using ICT equipment. We implemented…

Building A Community Focused Data and Modeling Collaborative platform with Hardware Virtualization Technology

NASA Astrophysics Data System (ADS)

Michaelis, A.; Wang, W.; Melton, F. S.; Votava, P.; Milesi, C.; Hashimoto, H.; Nemani, R. R.; Hiatt, S. H.

2009-12-01

As the length and diversity of the global earth observation data records grow, modeling and analyses of biospheric conditions increasingly requires multiple terabytes of data from a diversity of models and sensors. With network bandwidth beginning to flatten, transmission of these data from centralized data archives presents an increasing challenge, and costs associated with local storage and management of data and compute resources are often significant for individual research and application development efforts. Sharing community valued intermediary data sets, results and codes from individual efforts with others that are not in direct funded collaboration can also be a challenge with respect to time, cost and expertise. We purpose a modeling, data and knowledge center that houses NASA satellite data, climate data and ancillary data where a focused community may come together to share modeling and analysis codes, scientific results, knowledge and expertise on a centralized platform, named Ecosystem Modeling Center (EMC). With the recent development of new technologies for secure hardware virtualization, an opportunity exists to create specific modeling, analysis and compute environments that are customizable, “archiveable” and transferable. Allowing users to instantiate such environments on large compute infrastructures that are directly connected to large data archives may significantly reduce costs and time associated with scientific efforts by alleviating users from redundantly retrieving and integrating data sets and building modeling analysis codes. The EMC platform also provides the possibility for users receiving indirect assistance from expertise through prefabricated compute environments, potentially reducing study “ramp up” times.

The SGI/CRAY T3E: Experiences and Insights

NASA Technical Reports Server (NTRS)

Bernard, Lisa Hamet

1999-01-01

The focus of the HPCC Earth and Space Sciences (ESS) Project is capability computing - pushing highly scalable computing testbeds to their performance limits. The drivers of this focus are the Grand Challenge problems in Earth and space science: those that could not be addressed in a capacity computing environment where large jobs must continually compete for resources. These Grand Challenge codes require a high degree of communication, large memory, and very large I/O (throughout the duration of the processing, not just in loading initial conditions and saving final results). This set of parameters led to the selection of an SGI/Cray T3E as the current ESS Computing Testbed. The T3E at the Goddard Space Flight Center is a unique computational resource within NASA. As such, it must be managed to effectively support the diverse research efforts across the NASA research community yet still enable the ESS Grand Challenge Investigator teams to achieve their performance milestones, for which the system was intended. To date, all Grand Challenge Investigator teams have achieved the 10 GFLOPS milestone, eight of nine have achieved the 50 GFLOPS milestone, and three have achieved the 100 GFLOPS milestone. In addition, many technical papers have been published highlighting results achieved on the NASA T3E, including some at this Workshop. The successes enabled by the NASA T3E computing environment are best illustrated by the 512 PE upgrade funded by the NASA Earth Science Enterprise earlier this year. Never before has an HPCC computing testbed been so well received by the general NASA science community that it was deemed critical to the success of a core NASA science effort. NASA looks forward to many more success stories before the conclusion of the NASA-SGI/Cray cooperative agreement in June 1999.

Determination of aerodynamic sensitivity coefficients based on the three-dimensional full potential equation

NASA Technical Reports Server (NTRS)

Elbanna, Hesham M.; Carlson, Leland A.

1992-01-01

The quasi-analytical approach is applied to the three-dimensional full potential equation to compute wing aerodynamic sensitivity coefficients in the transonic regime. Symbolic manipulation is used to reduce the effort associated with obtaining the sensitivity equations, and the large sensitivity system is solved using 'state of the art' routines. Results are compared to those obtained by the direct finite difference approach and both methods are evaluated to determine their computational accuracy and efficiency. The quasi-analytical approach is shown to be accurate and efficient for large aerodynamic systems.

Strategic directions of computing at Fermilab

NASA Astrophysics Data System (ADS)

Wolbers, Stephen

1998-05-01

Fermilab computing has changed a great deal over the years, driven by the demands of the Fermilab experimental community to record and analyze larger and larger datasets, by the desire to take advantage of advances in computing hardware and software, and by the advances coming from the R&D efforts of the Fermilab Computing Division. The strategic directions of Fermilab Computing continue to be driven by the needs of the experimental program. The current fixed-target run will produce over 100 TBytes of raw data and systems must be in place to allow the timely analysis of the data. The collider run II, beginning in 1999, is projected to produce of order 1 PByte of data per year. There will be a major change in methodology and software language as the experiments move away from FORTRAN and into object-oriented languages. Increased use of automation and the reduction of operator-assisted tape mounts will be required to meet the needs of the large experiments and large data sets. Work will continue on higher-rate data acquisition systems for future experiments and projects. R&D projects will be pursued as necessary to provide software, tools, or systems which cannot be purchased or acquired elsewhere. A closer working relation with other high energy laboratories will be pursued to reduce duplication of effort and to allow effective collaboration on many aspects of HEP computing.

Computational modelling of oxygenation processes in enzymes and biomimetic model complexes.

PubMed

de Visser, Sam P; Quesne, Matthew G; Martin, Bodo; Comba, Peter; Ryde, Ulf

2014-01-11

With computational resources becoming more efficient and more powerful and at the same time cheaper, computational methods have become more and more popular for studies on biochemical and biomimetic systems. Although large efforts from the scientific community have gone into exploring the possibilities of computational methods for studies on large biochemical systems, such studies are not without pitfalls and often cannot be routinely done but require expert execution. In this review we summarize and highlight advances in computational methodology and its application to enzymatic and biomimetic model complexes. In particular, we emphasize on topical and state-of-the-art methodologies that are able to either reproduce experimental findings, e.g., spectroscopic parameters and rate constants, accurately or make predictions of short-lived intermediates and fast reaction processes in nature. Moreover, we give examples of processes where certain computational methods dramatically fail.

Fast and accurate genotype imputation in genome-wide association studies through pre-phasing

PubMed Central

Howie, Bryan; Fuchsberger, Christian; Stephens, Matthew; Marchini, Jonathan; Abecasis, Gonçalo R.

2013-01-01

Sequencing efforts, including the 1000 Genomes Project and disease-specific efforts, are producing large collections of haplotypes that can be used for genotype imputation in genome-wide association studies (GWAS). Imputing from these reference panels can help identify new risk alleles, but the use of large panels with existing methods imposes a high computational burden. To keep imputation broadly accessible, we introduce a strategy called “pre-phasing” that maintains the accuracy of leading methods while cutting computational costs by orders of magnitude. In brief, we first statistically estimate the haplotypes for each GWAS individual (“pre-phasing”) and then impute missing genotypes into these estimated haplotypes. This reduces the computational cost because: (i) the GWAS samples must be phased only once, whereas standard methods would implicitly re-phase with each reference panel update; (ii) it is much faster to match a phased GWAS haplotype to one reference haplotype than to match unphased GWAS genotypes to a pair of reference haplotypes. This strategy will be particularly valuable for repeated imputation as reference panels evolve. PMID:22820512

New Mexico district work-effort analysis computer program

USGS Publications Warehouse

Hiss, W.L.; Trantolo, A.P.; Sparks, J.L.

1972-01-01

The computer program (CAN 2) described in this report is one of several related programs used in the New Mexico District cost-analysis system. The work-effort information used in these programs is accumulated and entered to the nearest hour on forms completed by each employee. Tabulating cards are punched directly from these forms after visual examinations for errors are made. Reports containing detailed work-effort data itemized by employee within each project and account and by account and project for each employee are prepared for both current-month and year-to-date periods by the CAN 2 computer program. An option allowing preparation of reports for a specified 3-month period is provided. The total number of hours worked on each account and project and a grand total of hours worked in the New Mexico District is computed and presented in a summary report for each period. Work effort not chargeable directly to individual projects or accounts is considered as overhead and can be apportioned to the individual accounts and projects on the basis of the ratio of the total hours of work effort for the individual accounts or projects to the total New Mexico District work effort at the option of the user. The hours of work performed by a particular section, such as General Investigations or Surface Water, are prorated and charged to the projects or accounts within the particular section. A number of surveillance or buffer accounts are employed to account for the hours worked on special events or on those parts of large projects or accounts that require a more detailed analysis. Any part of the New Mexico District operation can be separated and analyzed in detail by establishing an appropriate buffer account. With the exception of statements associated with word size, the computer program is written in FORTRAN IV in a relatively low and standard language level to facilitate its use on different digital computers. The program has been run only on a Control Data Corporation 6600 computer system. Central processing computer time has seldom exceeded 5 minutes on the longest year-to-date runs.

Advances in computational design and analysis of airbreathing propulsion systems

NASA Technical Reports Server (NTRS)

Klineberg, John M.

1989-01-01

The development of commercial and military aircraft depends, to a large extent, on engine manufacturers being able to achieve significant increases in propulsion capability through improved component aerodynamics, materials, and structures. The recent history of propulsion has been marked by efforts to develop computational techniques that can speed up the propulsion design process and produce superior designs. The availability of powerful supercomputers, such as the NASA Numerical Aerodynamic Simulator, and the potential for even higher performance offered by parallel computer architectures, have opened the door to the use of multi-dimensional simulations to study complex physical phenomena in propulsion systems that have previously defied analysis or experimental observation. An overview of several NASA Lewis research efforts is provided that are contributing toward the long-range goal of a numerical test-cell for the integrated, multidisciplinary design, analysis, and optimization of propulsion systems. Specific examples in Internal Computational Fluid Mechanics, Computational Structural Mechanics, Computational Materials Science, and High Performance Computing are cited and described in terms of current capabilities, technical challenges, and future research directions.

Computational nuclear quantum many-body problem: The UNEDF project

NASA Astrophysics Data System (ADS)

Bogner, S.; Bulgac, A.; Carlson, J.; Engel, J.; Fann, G.; Furnstahl, R. J.; Gandolfi, S.; Hagen, G.; Horoi, M.; Johnson, C.; Kortelainen, M.; Lusk, E.; Maris, P.; Nam, H.; Navratil, P.; Nazarewicz, W.; Ng, E.; Nobre, G. P. A.; Ormand, E.; Papenbrock, T.; Pei, J.; Pieper, S. C.; Quaglioni, S.; Roche, K. J.; Sarich, J.; Schunck, N.; Sosonkina, M.; Terasaki, J.; Thompson, I.; Vary, J. P.; Wild, S. M.

2013-10-01

The UNEDF project was a large-scale collaborative effort that applied high-performance computing to the nuclear quantum many-body problem. The primary focus of the project was on constructing, validating, and applying an optimized nuclear energy density functional, which entailed a wide range of pioneering developments in microscopic nuclear structure and reactions, algorithms, high-performance computing, and uncertainty quantification. UNEDF demonstrated that close associations among nuclear physicists, mathematicians, and computer scientists can lead to novel physics outcomes built on algorithmic innovations and computational developments. This review showcases a wide range of UNEDF science results to illustrate this interplay.

An Assessment of Computer Science Degree Programs in Virginia. A Report to the Council of Higher Education and Virginia's State-Supported Institutions of Higher Education.

ERIC Educational Resources Information Center

Virginia State Council of Higher Education, Richmond.

This report presents the results of a review of all significant instructional efforts in the computer science discipline in Virginia institutions of higher education, with emphasis on those whose instructional activities constitute complete degree programs. The report is based largely on information provided by the institutions in self-studies. A…

Determination of aerodynamic sensitivity coefficients for wings in transonic flow

NASA Technical Reports Server (NTRS)

Carlson, Leland A.; El-Banna, Hesham M.

1992-01-01

The quasianalytical approach is applied to the 3-D full potential equation to compute wing aerodynamic sensitivity coefficients in the transonic regime. Symbolic manipulation is used to reduce the effort associated with obtaining the sensitivity equations, and the large sensitivity system is solved using 'state of the art' routines. The quasianalytical approach is believed to be reasonably accurate and computationally efficient for 3-D problems.

RELIABILITY, AVAILABILITY, AND SERVICEABILITY FOR PETASCALE HIGH-END COMPUTING AND BEYOND

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

Chokchai "Box" Leangsuksun

2011-05-31

Our project is a multi-institutional research effort that adopts interplay of RELIABILITY, AVAILABILITY, and SERVICEABILITY (RAS) aspects for solving resilience issues in highend scientific computing in the next generation of supercomputers. results lie in the following tracks: Failure prediction in a large scale HPC; Investigate reliability issues and mitigation techniques including in GPGPU-based HPC system; HPC resilience runtime & tools.

Computational strategies for alternative single-step Bayesian regression models with large numbers of genotyped and non-genotyped animals.

PubMed

Fernando, Rohan L; Cheng, Hao; Golden, Bruce L; Garrick, Dorian J

2016-12-08

Two types of models have been used for single-step genomic prediction and genome-wide association studies that include phenotypes from both genotyped animals and their non-genotyped relatives. The two types are breeding value models (BVM) that fit breeding values explicitly and marker effects models (MEM) that express the breeding values in terms of the effects of observed or imputed genotypes. MEM can accommodate a wider class of analyses, including variable selection or mixture model analyses. The order of the equations that need to be solved and the inverses required in their construction vary widely, and thus the computational effort required depends upon the size of the pedigree, the number of genotyped animals and the number of loci. We present computational strategies to avoid storing large, dense blocks of the MME that involve imputed genotypes. Furthermore, we present a hybrid model that fits a MEM for animals with observed genotypes and a BVM for those without genotypes. The hybrid model is computationally attractive for pedigree files containing millions of animals with a large proportion of those being genotyped. We demonstrate the practicality on both the original MEM and the hybrid model using real data with 6,179,960 animals in the pedigree with 4,934,101 phenotypes and 31,453 animals genotyped at 40,214 informative loci. To complete a single-trait analysis on a desk-top computer with four graphics cards required about 3 h using the hybrid model to obtain both preconditioned conjugate gradient solutions and 42,000 Markov chain Monte-Carlo (MCMC) samples of breeding values, which allowed making inferences from posterior means, variances and covariances. The MCMC sampling required one quarter of the effort when the hybrid model was used compared to the published MEM. We present a hybrid model that fits a MEM for animals with genotypes and a BVM for those without genotypes. Its practicality and considerable reduction in computing effort was demonstrated. This model can readily be extended to accommodate multiple traits, multiple breeds, maternal effects, and additional random effects such as polygenic residual effects.

Hypercube matrix computation task

NASA Technical Reports Server (NTRS)

Calalo, Ruel H.; Imbriale, William A.; Jacobi, Nathan; Liewer, Paulett C.; Lockhart, Thomas G.; Lyzenga, Gregory A.; Lyons, James R.; Manshadi, Farzin; Patterson, Jean E.

1988-01-01

A major objective of the Hypercube Matrix Computation effort at the Jet Propulsion Laboratory (JPL) is to investigate the applicability of a parallel computing architecture to the solution of large-scale electromagnetic scattering problems. Three scattering analysis codes are being implemented and assessed on a JPL/California Institute of Technology (Caltech) Mark 3 Hypercube. The codes, which utilize different underlying algorithms, give a means of evaluating the general applicability of this parallel architecture. The three analysis codes being implemented are a frequency domain method of moments code, a time domain finite difference code, and a frequency domain finite elements code. These analysis capabilities are being integrated into an electromagnetics interactive analysis workstation which can serve as a design tool for the construction of antennas and other radiating or scattering structures. The first two years of work on the Hypercube Matrix Computation effort is summarized. It includes both new developments and results as well as work previously reported in the Hypercube Matrix Computation Task: Final Report for 1986 to 1987 (JPL Publication 87-18).

Climatic response variability and machine learning: development of a modular technology framework for predicting bio-climatic change in pacific northwest ecosystems"

NASA Astrophysics Data System (ADS)

Seamon, E.; Gessler, P. E.; Flathers, E.

2015-12-01

The creation and use of large amounts of data in scientific investigations has become common practice. Data collection and analysis for large scientific computing efforts are not only increasing in volume as well as number, the methods and analysis procedures are evolving toward greater complexity (Bell, 2009, Clarke, 2009, Maimon, 2010). In addition, the growth of diverse data-intensive scientific computing efforts (Soni, 2011, Turner, 2014, Wu, 2008) has demonstrated the value of supporting scientific data integration. Efforts to bridge this gap between the above perspectives have been attempted, in varying degrees, with modular scientific computing analysis regimes implemented with a modest amount of success (Perez, 2009). This constellation of effects - 1) an increasing growth in the volume and amount of data, 2) a growing data-intensive science base that has challenging needs, and 3) disparate data organization and integration efforts - has created a critical gap. Namely, systems of scientific data organization and management typically do not effectively enable integrated data collaboration or data-intensive science-based communications. Our research efforts attempt to address this gap by developing a modular technology framework for data science integration efforts - with climate variation as the focus. The intention is that this model, if successful, could be generalized to other application areas. Our research aim focused on the design and implementation of a modular, deployable technology architecture for data integration. Developed using aspects of R, interactive python, SciDB, THREDDS, Javascript, and varied data mining and machine learning techniques, the Modular Data Response Framework (MDRF) was implemented to explore case scenarios for bio-climatic variation as they relate to pacific northwest ecosystem regions. Our preliminary results, using historical NETCDF climate data for calibration purposes across the inland pacific northwest region (Abatzoglou, Brown, 2011), show clear ecosystems shifting over a ten-year period (2001-2011), based on multiple supervised classifier methods for bioclimatic indicators.

Computation of Large Turbulence Structures and Noise of Supersonic Jets

NASA Technical Reports Server (NTRS)

Tam, Christopher

1996-01-01

Our research effort concentrated on obtaining an understanding of the generation mechanisms and the prediction of the three components of supersonic jet noise. In addition, we also developed a computational method for calculating the mean flow of turbulent high-speed jets. Below is a short description of the highlights of our contributions in each of these areas: (a) Broadband shock associated noise, (b) Turbulent mixing noise, (c) Screech tones and impingement tones, (d) Computation of the mean flow of turbulent jets.

Computational strategies for three-dimensional flow simulations on distributed computer systems

NASA Technical Reports Server (NTRS)

Sankar, Lakshmi N.; Weed, Richard A.

1995-01-01

This research effort is directed towards an examination of issues involved in porting large computational fluid dynamics codes in use within the industry to a distributed computing environment. This effort addresses strategies for implementing the distributed computing in a device independent fashion and load balancing. A flow solver called TEAM presently in use at Lockheed Aeronautical Systems Company was acquired to start this effort. The following tasks were completed: (1) The TEAM code was ported to a number of distributed computing platforms including a cluster of HP workstations located in the School of Aerospace Engineering at Georgia Tech; a cluster of DEC Alpha Workstations in the Graphics visualization lab located at Georgia Tech; a cluster of SGI workstations located at NASA Ames Research Center; and an IBM SP-2 system located at NASA ARC. (2) A number of communication strategies were implemented. Specifically, the manager-worker strategy and the worker-worker strategy were tested. (3) A variety of load balancing strategies were investigated. Specifically, the static load balancing, task queue balancing and the Crutchfield algorithm were coded and evaluated. (4) The classical explicit Runge-Kutta scheme in the TEAM solver was replaced with an LU implicit scheme. And (5) the implicit TEAM-PVM solver was extensively validated through studies of unsteady transonic flow over an F-5 wing, undergoing combined bending and torsional motion. These investigations are documented in extensive detail in the dissertation, 'Computational Strategies for Three-Dimensional Flow Simulations on Distributed Computing Systems', enclosed as an appendix.

Computational strategies for three-dimensional flow simulations on distributed computer systems

NASA Astrophysics Data System (ADS)

Sankar, Lakshmi N.; Weed, Richard A.

1995-08-01

This research effort is directed towards an examination of issues involved in porting large computational fluid dynamics codes in use within the industry to a distributed computing environment. This effort addresses strategies for implementing the distributed computing in a device independent fashion and load balancing. A flow solver called TEAM presently in use at Lockheed Aeronautical Systems Company was acquired to start this effort. The following tasks were completed: (1) The TEAM code was ported to a number of distributed computing platforms including a cluster of HP workstations located in the School of Aerospace Engineering at Georgia Tech; a cluster of DEC Alpha Workstations in the Graphics visualization lab located at Georgia Tech; a cluster of SGI workstations located at NASA Ames Research Center; and an IBM SP-2 system located at NASA ARC. (2) A number of communication strategies were implemented. Specifically, the manager-worker strategy and the worker-worker strategy were tested. (3) A variety of load balancing strategies were investigated. Specifically, the static load balancing, task queue balancing and the Crutchfield algorithm were coded and evaluated. (4) The classical explicit Runge-Kutta scheme in the TEAM solver was replaced with an LU implicit scheme. And (5) the implicit TEAM-PVM solver was extensively validated through studies of unsteady transonic flow over an F-5 wing, undergoing combined bending and torsional motion. These investigations are documented in extensive detail in the dissertation, 'Computational Strategies for Three-Dimensional Flow Simulations on Distributed Computing Systems', enclosed as an appendix.

Artificial Intelligence In Computational Fluid Dynamics

NASA Technical Reports Server (NTRS)

Vogel, Alison Andrews

1991-01-01

Paper compares four first-generation artificial-intelligence (Al) software systems for computational fluid dynamics. Includes: Expert Cooling Fan Design System (EXFAN), PAN AIR Knowledge System (PAKS), grid-adaptation program MITOSIS, and Expert Zonal Grid Generation (EZGrid). Focuses on knowledge-based ("expert") software systems. Analyzes intended tasks, kinds of knowledge possessed, magnitude of effort required to codify knowledge, how quickly constructed, performances, and return on investment. On basis of comparison, concludes Al most successful when applied to well-formulated problems solved by classifying or selecting preenumerated solutions. In contrast, application of Al to poorly understood or poorly formulated problems generally results in long development time and large investment of effort, with no guarantee of success.

Graphics Processing Unit Assisted Thermographic Compositing

NASA Technical Reports Server (NTRS)

Ragasa, Scott; Russell, Samuel S.

2012-01-01

Objective Develop a software application utilizing high performance computing techniques, including general purpose graphics processing units (GPGPUs), for the analysis and visualization of large thermographic data sets. Over the past several years, an increasing effort among scientists and engineers to utilize graphics processing units (GPUs) in a more general purpose fashion is allowing for previously unobtainable levels of computation by individual workstations. As data sets grow, the methods to work them grow at an equal, and often greater, pace. Certain common computations can take advantage of the massively parallel and optimized hardware constructs of the GPU which yield significant increases in performance. These common computations have high degrees of data parallelism, that is, they are the same computation applied to a large set of data where the result does not depend on other data elements. Image processing is one area were GPUs are being used to greatly increase the performance of certain analysis and visualization techniques.

Blading Design for Axial Turbomachines

DTIC Science & Technology

1989-05-01

three- dimensional, viscous computation systems appear to have a long development period ahead, in which fluid shear stress modeling and computation time ...and n directions and T is the shear stress , As a consequence the solution time is longer than for integral methods, dependent largely on thc accuracy of...distributions over airfoils is an adaptation of thin plate deflection theory from stress analysis. At the same time , it minimizes designer effort

Automated segmentation and dose-volume analysis with DICOMautomaton

NASA Astrophysics Data System (ADS)

Clark, H.; Thomas, S.; Moiseenko, V.; Lee, R.; Gill, B.; Duzenli, C.; Wu, J.

2014-03-01

Purpose: Exploration of historical data for regional organ dose sensitivity is limited by the effort needed to (sub-)segment large numbers of contours. A system has been developed which can rapidly perform autonomous contour sub-segmentation and generic dose-volume computations, substantially reducing the effort required for exploratory analyses. Methods: A contour-centric approach is taken which enables lossless, reversible segmentation and dramatically reduces computation time compared with voxel-centric approaches. Segmentation can be specified on a per-contour, per-organ, or per-patient basis, and can be performed along either an embedded plane or in terms of the contour's bounds (e.g., split organ into fractional-volume/dose pieces along any 3D unit vector). More complex segmentation techniques are available. Anonymized data from 60 head-and-neck cancer patients were used to compare dose-volume computations with Varian's EclipseTM (Varian Medical Systems, Inc.). Results: Mean doses and Dose-volume-histograms computed agree strongly with Varian's EclipseTM. Contours which have been segmented can be injected back into patient data permanently and in a Digital Imaging and Communication in Medicine (DICOM)-conforming manner. Lossless segmentation persists across such injection, and remains fully reversible. Conclusions: DICOMautomaton allows researchers to rapidly, accurately, and autonomously segment large amounts of data into intricate structures suitable for analyses of regional organ dose sensitivity.

Exemplar for simulation challenges: Large-deformation micromechanics of Sylgard 184/glass microballoon syntactic foams.

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

Brown, Judith Alice; Long, Kevin Nicholas

2018-05-01

Sylgard® 184/Glass Microballoon (GMB) potting material is currently used in many NW systems. Analysts need a macroscale constitutive model that can predict material behavior under complex loading and damage evolution. To address this need, ongoing modeling and experimental efforts have focused on study of damage evolution in these materials. Micromechanical finite element simulations that resolve individual GMB and matrix components promote discovery and better understanding of the material behavior. With these simulations, we can study the role of the GMB volume fraction, time-dependent damage, behavior under confined vs. unconfined compression, and the effects of partial damage. These simulations are challengingmore » and push the boundaries of capability even with the high performance computing tools available at Sandia. We summarize the major challenges and the current state of this modeling effort, as an exemplar of micromechanical modeling needs that can motivate advances in future computing efforts.« less

Development and application of optimum sensitivity analysis of structures

NASA Technical Reports Server (NTRS)

Barthelemy, J. F. M.; Hallauer, W. L., Jr.

1984-01-01

The research focused on developing an algorithm applying optimum sensitivity analysis for multilevel optimization. The research efforts have been devoted to assisting NASA Langley's Interdisciplinary Research Office (IRO) in the development of a mature methodology for a multilevel approach to the design of complex (large and multidisciplinary) engineering systems. An effort was undertaken to identify promising multilevel optimization algorithms. In the current reporting period, the computer program generating baseline single level solutions was completed and tested out.

Daily Magnetograms for 1978 from the AFGL (Air Force Geophysics Laboratory) Network.

DTIC Science & Technology

1985-01-08

school student , carried out much of the computer work that produced the edited data shown in these plots and who lost his life in October 1982 while...dedicated efforts of a group of college and high-school students . Armand Paboojian supervised and personally undertook much of the production of the...F. IDevane. S.I., directed the contractual effort of Boston College under which most of the students worked. Ri" Laperriere carried out a large

Automated Design of Complex Dynamic Systems

PubMed Central

Hermans, Michiel; Schrauwen, Benjamin; Bienstman, Peter; Dambre, Joni

2014-01-01

Several fields of study are concerned with uniting the concept of computation with that of the design of physical systems. For example, a recent trend in robotics is to design robots in such a way that they require a minimal control effort. Another example is found in the domain of photonics, where recent efforts try to benefit directly from the complex nonlinear dynamics to achieve more efficient signal processing. The underlying goal of these and similar research efforts is to internalize a large part of the necessary computations within the physical system itself by exploiting its inherent non-linear dynamics. This, however, often requires the optimization of large numbers of system parameters, related to both the system's structure as well as its material properties. In addition, many of these parameters are subject to fabrication variability or to variations through time. In this paper we apply a machine learning algorithm to optimize physical dynamic systems. We show that such algorithms, which are normally applied on abstract computational entities, can be extended to the field of differential equations and used to optimize an associated set of parameters which determine their behavior. We show that machine learning training methodologies are highly useful in designing robust systems, and we provide a set of both simple and complex examples using models of physical dynamical systems. Interestingly, the derived optimization method is intimately related to direct collocation a method known in the field of optimal control. Our work suggests that the application domains of both machine learning and optimal control have a largely unexplored overlapping area which envelopes a novel design methodology of smart and highly complex physical systems. PMID:24497969

CFD Based Computations of Flexible Helicopter Blades for Stability Analysis

NASA Technical Reports Server (NTRS)

Guruswamy, Guru P.

2011-01-01

As a collaborative effort among government aerospace research laboratories an advanced version of a widely used computational fluid dynamics code, OVERFLOW, was recently released. This latest version includes additions to model flexible rotating multiple blades. In this paper, the OVERFLOW code is applied to improve the accuracy of airload computations from the linear lifting line theory that uses displacements from beam model. Data transfers required at every revolution are managed through a Unix based script that runs jobs on large super-cluster computers. Results are demonstrated for the 4-bladed UH-60A helicopter. Deviations of computed data from flight data are evaluated. Fourier analysis post-processing that is suitable for aeroelastic stability computations are performed.

Enabling large-scale viscoelastic calculations via neural network acceleration

NASA Astrophysics Data System (ADS)

Robinson DeVries, P.; Thompson, T. B.; Meade, B. J.

2017-12-01

One of the most significant challenges involved in efforts to understand the effects of repeated earthquake cycle activity are the computational costs of large-scale viscoelastic earthquake cycle models. Deep artificial neural networks (ANNs) can be used to discover new, compact, and accurate computational representations of viscoelastic physics. Once found, these efficient ANN representations may replace computationally intensive viscoelastic codes and accelerate large-scale viscoelastic calculations by more than 50,000%. This magnitude of acceleration enables the modeling of geometrically complex faults over thousands of earthquake cycles across wider ranges of model parameters and at larger spatial and temporal scales than have been previously possible. Perhaps most interestingly from a scientific perspective, ANN representations of viscoelastic physics may lead to basic advances in the understanding of the underlying model phenomenology. We demonstrate the potential of artificial neural networks to illuminate fundamental physical insights with specific examples.

Numerical Simulation of High-Speed Turbulent Reacting Flows

NASA Technical Reports Server (NTRS)

Jaberi, F. A.; Colucci, P. J.; James, S.; Givi, P.

1996-01-01

The purpose of this research is to continue our efforts in advancing the state of knowledge in large eddy simulation (LES) methods for computational analysis of high-speed reacting turbulent flows. We have just completed the first year of Phase 3 of this research.

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

Special issue of Computers and Fluids in honor of Cecil E. (Chuck) Leith

DOE PAGES

Zhou, Ye; Herring, Jackson

2017-05-12

Here, this special issue of Computers and Fluids is dedicated to Cecil E. (Chuck) Leith in honor of his research contributions, leadership in the areas of statistical fluid mechanics, computational fluid dynamics, and climate theory. Leith's contribution to these fields emerged from his interest in solving complex fluid flow problems--even those at high Mach numbers--in an era well before large scale supercomputing became the dominant mode of inquiry into these fields. Yet the issues raised and solved by his research effort are still of vital interest today.

Special issue of Computers and Fluids in honor of Cecil E. (Chuck) Leith

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

Zhou, Ye; Herring, Jackson

Here, this special issue of Computers and Fluids is dedicated to Cecil E. (Chuck) Leith in honor of his research contributions, leadership in the areas of statistical fluid mechanics, computational fluid dynamics, and climate theory. Leith's contribution to these fields emerged from his interest in solving complex fluid flow problems--even those at high Mach numbers--in an era well before large scale supercomputing became the dominant mode of inquiry into these fields. Yet the issues raised and solved by his research effort are still of vital interest today.

Open source tools for large-scale neuroscience.

PubMed

Freeman, Jeremy

2015-06-01

New technologies for monitoring and manipulating the nervous system promise exciting biology but pose challenges for analysis and computation. Solutions can be found in the form of modern approaches to distributed computing, machine learning, and interactive visualization. But embracing these new technologies will require a cultural shift: away from independent efforts and proprietary methods and toward an open source and collaborative neuroscience. Copyright © 2015 The Author. Published by Elsevier Ltd.. All rights reserved.

Large eddy simulations and direct numerical simulations of high speed turbulent reacting flows

NASA Technical Reports Server (NTRS)

Givi, Peyman; Madnia, Cyrus K.; Steinberger, Craig J.

1990-01-01

This research is involved with the implementation of advanced computational schemes based on large eddy simulations (LES) and direct numerical simulations (DNS) to study the phenomenon of mixing and its coupling with chemical reactions in compressible turbulent flows. In the efforts related to LES, a research program to extend the present capabilities of this method was initiated for the treatment of chemically reacting flows. In the DNS efforts, the focus is on detailed investigations of the effects of compressibility, heat release, and non-equilibrium kinetics modelings in high speed reacting flows. Emphasis was on the simulations of simple flows, namely homogeneous compressible flows, and temporally developing high speed mixing layers.

Automatic Dynamic Aircraft Modeler (ADAM) for the Computer Program NASTRAN

NASA Technical Reports Server (NTRS)

Griffis, H.

1985-01-01

Large general purpose finite element programs require users to develop large quantities of input data. General purpose pre-processors are used to decrease the effort required to develop structural models. Further reduction of effort can be achieved by specific application pre-processors. Automatic Dynamic Aircraft Modeler (ADAM) is one such application specific pre-processor. General purpose pre-processors use points, lines and surfaces to describe geometric shapes. Specifying that ADAM is used only for aircraft structures allows generic structural sections, wing boxes and bodies, to be pre-defined. Hence with only gross dimensions, thicknesses, material properties and pre-defined boundary conditions a complete model of an aircraft can be created.

Cloud computing for comparative genomics

PubMed Central

2010-01-01

Background Large comparative genomics studies and tools are becoming increasingly more compute-expensive as the number of available genome sequences continues to rise. The capacity and cost of local computing infrastructures are likely to become prohibitive with the increase, especially as the breadth of questions continues to rise. Alternative computing architectures, in particular cloud computing environments, may help alleviate this increasing pressure and enable fast, large-scale, and cost-effective comparative genomics strategies going forward. To test this, we redesigned a typical comparative genomics algorithm, the reciprocal smallest distance algorithm (RSD), to run within Amazon's Elastic Computing Cloud (EC2). We then employed the RSD-cloud for ortholog calculations across a wide selection of fully sequenced genomes. Results We ran more than 300,000 RSD-cloud processes within the EC2. These jobs were farmed simultaneously to 100 high capacity compute nodes using the Amazon Web Service Elastic Map Reduce and included a wide mix of large and small genomes. The total computation time took just under 70 hours and cost a total of $6,302 USD. Conclusions The effort to transform existing comparative genomics algorithms from local compute infrastructures is not trivial. However, the speed and flexibility of cloud computing environments provides a substantial boost with manageable cost. The procedure designed to transform the RSD algorithm into a cloud-ready application is readily adaptable to similar comparative genomics problems. PMID:20482786

Cloud computing for comparative genomics.

PubMed

Wall, Dennis P; Kudtarkar, Parul; Fusaro, Vincent A; Pivovarov, Rimma; Patil, Prasad; Tonellato, Peter J

2010-05-18

Large comparative genomics studies and tools are becoming increasingly more compute-expensive as the number of available genome sequences continues to rise. The capacity and cost of local computing infrastructures are likely to become prohibitive with the increase, especially as the breadth of questions continues to rise. Alternative computing architectures, in particular cloud computing environments, may help alleviate this increasing pressure and enable fast, large-scale, and cost-effective comparative genomics strategies going forward. To test this, we redesigned a typical comparative genomics algorithm, the reciprocal smallest distance algorithm (RSD), to run within Amazon's Elastic Computing Cloud (EC2). We then employed the RSD-cloud for ortholog calculations across a wide selection of fully sequenced genomes. We ran more than 300,000 RSD-cloud processes within the EC2. These jobs were farmed simultaneously to 100 high capacity compute nodes using the Amazon Web Service Elastic Map Reduce and included a wide mix of large and small genomes. The total computation time took just under 70 hours and cost a total of $6,302 USD. The effort to transform existing comparative genomics algorithms from local compute infrastructures is not trivial. However, the speed and flexibility of cloud computing environments provides a substantial boost with manageable cost. The procedure designed to transform the RSD algorithm into a cloud-ready application is readily adaptable to similar comparative genomics problems.

Emergent Network Defense

ERIC Educational Resources Information Center

Crane, Earl Newell

2013-01-01

The research problem that inspired this effort is the challenge of managing the security of systems in large-scale heterogeneous networked environments. Human intervention is slow and limited: humans operate at much slower speeds than networked computer communications and there are few humans associated with each network. Enabling each node in the…

Large-Scale Distributed Computational Fluid Dynamics on the Information Power Grid Using Globus

NASA Technical Reports Server (NTRS)

Barnard, Stephen; Biswas, Rupak; Saini, Subhash; VanderWijngaart, Robertus; Yarrow, Maurice; Zechtzer, Lou; Foster, Ian; Larsson, Olle

1999-01-01

This paper describes an experiment in which a large-scale scientific application development for tightly-coupled parallel machines is adapted to the distributed execution environment of the Information Power Grid (IPG). A brief overview of the IPG and a description of the computational fluid dynamics (CFD) algorithm are given. The Globus metacomputing toolkit is used as the enabling device for the geographically-distributed computation. Modifications related to latency hiding and Load balancing were required for an efficient implementation of the CFD application in the IPG environment. Performance results on a pair of SGI Origin 2000 machines indicate that real scientific applications can be effectively implemented on the IPG; however, a significant amount of continued effort is required to make such an environment useful and accessible to scientists and engineers.

Graphics Processing Unit Assisted Thermographic Compositing

NASA Technical Reports Server (NTRS)

Ragasa, Scott; McDougal, Matthew; Russell, Sam

2013-01-01

Objective: To develop a software application utilizing general purpose graphics processing units (GPUs) for the analysis of large sets of thermographic data. Background: Over the past few years, an increasing effort among scientists and engineers to utilize the GPU in a more general purpose fashion is allowing for supercomputer level results at individual workstations. As data sets grow, the methods to work them grow at an equal, and often greater, pace. Certain common computations can take advantage of the massively parallel and optimized hardware constructs of the GPU to allow for throughput that was previously reserved for compute clusters. These common computations have high degrees of data parallelism, that is, they are the same computation applied to a large set of data where the result does not depend on other data elements. Signal (image) processing is one area were GPUs are being used to greatly increase the performance of certain algorithms and analysis techniques.

Topical perspective on massive threading and parallelism.

PubMed

Farber, Robert M

2011-09-01

Unquestionably computer architectures have undergone a recent and noteworthy paradigm shift that now delivers multi- and many-core systems with tens to many thousands of concurrent hardware processing elements per workstation or supercomputer node. GPGPU (General Purpose Graphics Processor Unit) technology in particular has attracted significant attention as new software development capabilities, namely CUDA (Compute Unified Device Architecture) and OpenCL™, have made it possible for students as well as small and large research organizations to achieve excellent speedup for many applications over more conventional computing architectures. The current scientific literature reflects this shift with numerous examples of GPGPU applications that have achieved one, two, and in some special cases, three-orders of magnitude increased computational performance through the use of massive threading to exploit parallelism. Multi-core architectures are also evolving quickly to exploit both massive-threading and massive-parallelism such as the 1.3 million threads Blue Waters supercomputer. The challenge confronting scientists in planning future experimental and theoretical research efforts--be they individual efforts with one computer or collaborative efforts proposing to use the largest supercomputers in the world is how to capitalize on these new massively threaded computational architectures--especially as not all computational problems will scale to massive parallelism. In particular, the costs associated with restructuring software (and potentially redesigning algorithms) to exploit the parallelism of these multi- and many-threaded machines must be considered along with application scalability and lifespan. This perspective is an overview of the current state of threading and parallelize with some insight into the future. Published by Elsevier Inc.

NASTRAN users' experience of Avco Aerostructures Division

NASA Technical Reports Server (NTRS)

Blackburn, C. L.; Wilhelm, C. A.

1973-01-01

The NASTRAN experiences of a major structural design and fabrication subcontractor that has less engineering personnel and computer facilities than those available to large prime contractors are discussed. Efforts to obtain sufficient computer capacity and the development and implementation of auxiliary programs to reduce manpower requirements are described. Applications of the NASTRAN program for training users, checking out auxiliary programs, performing in-house research and development, and structurally analyzing an Avco designed and manufactured missile case are presented.

Dynamic optimization of chemical processes using ant colony framework.

PubMed

Rajesh, J; Gupta, K; Kusumakar, H S; Jayaraman, V K; Kulkarni, B D

2001-11-01

Ant colony framework is illustrated by considering dynamic optimization of six important bench marking examples. This new computational tool is simple to implement and can tackle problems with state as well as terminal constraints in a straightforward fashion. It requires fewer grid points to reach the global optimum at relatively very low computational effort. The examples with varying degree of complexities, analyzed here, illustrate its potential for solving a large class of process optimization problems in chemical engineering.

How adverse outcome pathways can aid the development and use of computational prediction models for regulatory toxicology

EPA Science Inventory

Efforts are underway to transform regulatory toxicology and chemical safety assessment from a largely empirical science based on direct observation of apical toxicity outcomes in whole organism toxicity tests to a predictive one in which outcomes and risk are inferred from accumu...

MONSOON Image Acquisition System | CTIO

Science.gov Websites

Visitor's Computer Guidelines Network Connection Request Instruments Instruments by Telescope IR Instruments flexible solution for the acquisition of pixel data from scientific CDD and IR detectors. The architecture requirements for both IR and CCD large focal planes that NOAO developed for instrumentation efforts in the

SURFACE WATER FLOW IN LANDSCAPE MODELS: 1. EVERGLADES CASE STUDY. (R824766)

EPA Science Inventory

Many landscape models require extensive computational effort using a large array of grid cells that represent the landscape. The number of spatial cells may be in the thousands and millions, while the ecological component run in each of the cells to account for landscape dynamics...

Speech Perception as a Cognitive Process: The Interactive Activation Model.

ERIC Educational Resources Information Center

Elman, Jeffrey L.; McClelland, James L.

Research efforts to model speech perception in terms of a processing system in which knowledge and processing are distributed over large numbers of highly interactive--but computationally primative--elements are described in this report. After discussing the properties of speech that demand a parallel interactive processing system, the report…

Techniques for Enhancing Web-Based Education.

ERIC Educational Resources Information Center

Barbieri, Kathy; Mehringer, Susan

The Virtual Workshop is a World Wide Web-based set of modules on high performance computing developed at the Cornell Theory Center (CTC) (New York). This approach reaches a large audience, leverages staff effort, and poses challenges for developing interesting presentation techniques. This paper describes the following techniques with their…

Boundary formulations for sensitivity analysis without matrix derivatives

NASA Technical Reports Server (NTRS)

Kane, J. H.; Guru Prasad, K.

1993-01-01

A new hybrid approach to continuum structural shape sensitivity analysis employing boundary element analysis (BEA) is presented. The approach uses iterative reanalysis to obviate the need to factor perturbed matrices in the determination of surface displacement and traction sensitivities via a univariate perturbation/finite difference (UPFD) step. The UPFD approach makes it possible to immediately reuse existing subroutines for computation of BEA matrix coefficients in the design sensitivity analysis process. The reanalysis technique computes economical response of univariately perturbed models without factoring perturbed matrices. The approach provides substantial computational economy without the burden of a large-scale reprogramming effort.

Computer Network Security- The Challenges of Securing a Computer Network

NASA Technical Reports Server (NTRS)

Scotti, Vincent, Jr.

2011-01-01

This article is intended to give the reader an overall perspective on what it takes to design, implement, enforce and secure a computer network in the federal and corporate world to insure the confidentiality, integrity and availability of information. While we will be giving you an overview of network design and security, this article will concentrate on the technology and human factors of securing a network and the challenges faced by those doing so. It will cover the large number of policies and the limits of technology and physical efforts to enforce such policies.

A structure adapted multipole method for electrostatic interactions in protein dynamics

NASA Astrophysics Data System (ADS)

Niedermeier, Christoph; Tavan, Paul

1994-07-01

We present an algorithm for rapid approximate evaluation of electrostatic interactions in molecular dynamics simulations of proteins. Traditional algorithms require computational work of the order O(N2) for a system of N particles. Truncation methods which try to avoid that effort entail untolerably large errors in forces, energies and other observables. Hierarchical multipole expansion algorithms, which can account for the electrostatics to numerical accuracy, scale with O(N log N) or even with O(N) if they become augmented by a sophisticated scheme for summing up forces. To further reduce the computational effort we propose an algorithm that also uses a hierarchical multipole scheme but considers only the first two multipole moments (i.e., charges and dipoles). Our strategy is based on the consideration that numerical accuracy may not be necessary to reproduce protein dynamics with sufficient correctness. As opposed to previous methods, our scheme for hierarchical decomposition is adjusted to structural and dynamical features of the particular protein considered rather than chosen rigidly as a cubic grid. As compared to truncation methods we manage to reduce errors in the computation of electrostatic forces by a factor of 10 with only marginal additional effort.

Simple video format for mobile applications

NASA Astrophysics Data System (ADS)

Smith, John R.; Miao, Zhourong; Li, Chung-Sheng

2000-04-01

With the advent of pervasive computing, there is a growing demand for enabling multimedia applications on mobile devices. Large numbers of pervasive computing devices, such as personal digital assistants (PDAs), hand-held computer (HHC), smart phones, portable audio players, automotive computing devices, and wearable computers are gaining access to online information sources. However, the pervasive computing devices are often constrained along a number of dimensions, such as processing power, local storage, display size and depth, connectivity, and communication bandwidth, which makes it difficult to access rich image and video content. In this paper, we report on our initial efforts in designing a simple scalable video format with low-decoding and transcoding complexity for pervasive computing. The goal is to enable image and video access for mobile applications such as electronic catalog shopping, video conferencing, remote surveillance and video mail using pervasive computing devices.

Definition of ground test for verification of large space structure control

NASA Technical Reports Server (NTRS)

Doane, G. B., III; Glaese, J. R.; Tollison, D. K.; Howsman, T. G.; Curtis, S. (Editor); Banks, B.

1984-01-01

Control theory and design, dynamic system modelling, and simulation of test scenarios are the main ideas discussed. The overall effort is the achievement at Marshall Space Flight Center of a successful ground test experiment of a large space structure. A simplified planar model of ground test experiment of a large space structure. A simplified planar model of ground test verification was developed. The elimination from that model of the uncontrollable rigid body modes was also examined. Also studied was the hardware/software of computation speed.

Architecture independent environment for developing engineering software on MIMD computers

NASA Technical Reports Server (NTRS)

Valimohamed, Karim A.; Lopez, L. A.

1990-01-01

Engineers are constantly faced with solving problems of increasing complexity and detail. Multiple Instruction stream Multiple Data stream (MIMD) computers have been developed to overcome the performance limitations of serial computers. The hardware architectures of MIMD computers vary considerably and are much more sophisticated than serial computers. Developing large scale software for a variety of MIMD computers is difficult and expensive. There is a need to provide tools that facilitate programming these machines. First, the issues that must be considered to develop those tools are examined. The two main areas of concern were architecture independence and data management. Architecture independent software facilitates software portability and improves the longevity and utility of the software product. It provides some form of insurance for the investment of time and effort that goes into developing the software. The management of data is a crucial aspect of solving large engineering problems. It must be considered in light of the new hardware organizations that are available. Second, the functional design and implementation of a software environment that facilitates developing architecture independent software for large engineering applications are described. The topics of discussion include: a description of the model that supports the development of architecture independent software; identifying and exploiting concurrency within the application program; data coherence; engineering data base and memory management.

Achievements in optical data storage and retrieval

NASA Technical Reports Server (NTRS)

Nelson, R. H.; Shuman, C. A.

1977-01-01

The present paper deals with the current achievements in two technology efforts, one of which is a wideband holographic recorder which uses multichannel recording of data in the form of holograms on roll film for storage and retrieval of large unit records at hundreds of megabit per second. The second effort involves a system (termed DIGIMEN) which uses binary spot recording on photographic film in the form of microfiche to provide a mass storage capability with automatic computer-controlled random access to stored records. Some potential design improvements are noted.

Steady RANS methodology for calculating pressure drop in an in-line molten salt compact crossflow heat exchanger

DOE PAGES

Carasik, Lane B.; Shaver, Dillon R.; Haefner, Jonah B.; ...

2017-08-21

We report the development of molten salt cooled reactors (MSR) and fluoride-salt cooled high temperature reactors (FHR) requires the use of advanced design tools for the primary heat exchanger design. Due to geometric and flow characteristics, compact (pitch to diameter ratios equal to or less than 1.25) heat exchangers with a crossflow flow arrangement can become desirable for these reactors. Unfortunately, the available experimental data is limited for compact tube bundles or banks in crossflow. Computational Fluid Dynamics can be used to alleviate the lack of experimental data in these tube banks. Previous computational efforts have been primarily focused onmore » large S/D ratios (larger than 1.4) using unsteady Reynolds averaged Navier-Stokes and Large Eddy Simulation frameworks. These approaches are useful, but have large computational requirements that make comprehensive design studies impractical. A CFD study was conducted with steady RANS in an effort to provide a starting point for future design work. The study was performed for an in-line tube bank geometry with FLiBe (LiF-BeF2), a frequently selected molten salt, as the working fluid. Based on the estimated pressure drops, the pressure and velocity distributions in the domain, an appropriate meshing strategy was determined and presented. Periodic boundaries in the spanwise direction transverse flow were determined to be an appropriate boundary condition for reduced computational domains. The domain size was investigated and a minimum of 2-flow channels for a domain is recommended to ensure the behavior is accounted for. Finally, the standard low Re κ-ε (Lien) turbulence model was determined to be the most appropriate for steady RANS of this case at the time of writing.« less

Steady RANS methodology for calculating pressure drop in an in-line molten salt compact crossflow heat exchanger

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

Carasik, Lane B.; Shaver, Dillon R.; Haefner, Jonah B.

We report the development of molten salt cooled reactors (MSR) and fluoride-salt cooled high temperature reactors (FHR) requires the use of advanced design tools for the primary heat exchanger design. Due to geometric and flow characteristics, compact (pitch to diameter ratios equal to or less than 1.25) heat exchangers with a crossflow flow arrangement can become desirable for these reactors. Unfortunately, the available experimental data is limited for compact tube bundles or banks in crossflow. Computational Fluid Dynamics can be used to alleviate the lack of experimental data in these tube banks. Previous computational efforts have been primarily focused onmore » large S/D ratios (larger than 1.4) using unsteady Reynolds averaged Navier-Stokes and Large Eddy Simulation frameworks. These approaches are useful, but have large computational requirements that make comprehensive design studies impractical. A CFD study was conducted with steady RANS in an effort to provide a starting point for future design work. The study was performed for an in-line tube bank geometry with FLiBe (LiF-BeF2), a frequently selected molten salt, as the working fluid. Based on the estimated pressure drops, the pressure and velocity distributions in the domain, an appropriate meshing strategy was determined and presented. Periodic boundaries in the spanwise direction transverse flow were determined to be an appropriate boundary condition for reduced computational domains. The domain size was investigated and a minimum of 2-flow channels for a domain is recommended to ensure the behavior is accounted for. Finally, the standard low Re κ-ε (Lien) turbulence model was determined to be the most appropriate for steady RANS of this case at the time of writing.« less

Epilepsy Forewarning Using A Hand-Held Device

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

Hively, LM

2005-02-21

Over the last decade, ORNL has developed and patented a novel approach for forewarning of a large variety of machine and biomedical events. The present implementation uses desktop computers to analyze archival data. This report describes the next logical step in this effort, namely use of a hand-held device for the analysis.

Improving Student Writing through E-Mail Mentoring

ERIC Educational Resources Information Center

Burns, Mary

2006-01-01

Computer technology has become an indispensable tool in writing. Those of us who have spent any time in schools can attest to the prevalence of word processing, concept mapping, Web editing, and electronic presentation software, all deployed, to a large extent, in the collective effort to enhance student writing. The degree to which such tools…

Log Defect Recognition Using CT-images and Neural Net Classifiers

Treesearch

Daniel L. Schmoldt; Pei Li; A. Lynn Abbott

1995-01-01

Although several approaches have been introduced to automatically identify internal log defects using computed tomography (CT) imagery, most of these have been feasibility efforts and consequently have had several limitations: (1) reports of classification accuracy are largely subjective, not statistical, (2) there has been no attempt to achieve real-time operation,...

An Approach to Integrate a Space-Time GIS Data Model with High Performance Computers

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

Wang, Dali; Zhao, Ziliang; Shaw, Shih-Lung

2011-01-01

In this paper, we describe an approach to integrate a Space-Time GIS data model on a high performance computing platform. The Space-Time GIS data model has been developed on a desktop computing environment. We use the Space-Time GIS data model to generate GIS module, which organizes a series of remote sensing data. We are in the process of porting the GIS module into an HPC environment, in which the GIS modules handle large dataset directly via parallel file system. Although it is an ongoing project, authors hope this effort can inspire further discussions on the integration of GIS on highmore » performance computing platforms.« less

MoCog1: A computer simulation of recognition-primed human decision making, considering emotions

NASA Technical Reports Server (NTRS)

Gevarter, William B.

1992-01-01

The successful results of the first stage of a research effort to develop a versatile computer model of motivated human cognitive behavior are reported. Most human decision making appears to be an experience-based, relatively straightforward, largely automatic response to situations, utilizing cues and opportunities perceived from the current environment. The development, considering emotions, of the architecture and computer program associated with such 'recognition-primed' decision-making is described. The resultant computer program (MoCog1) was successfully utilized as a vehicle to simulate earlier findings that relate how an individual's implicit theories orient the individual toward particular goals, with resultant cognitions, affects, and behavior in response to their environment.

MoCog1: A computer simulation of recognition-primed human decision making

NASA Technical Reports Server (NTRS)

Gevarter, William B.

1991-01-01

The results of the first stage of a research effort to develop a 'sophisticated' computer model of human cognitive behavior are described. Most human decision making is an experience-based, relatively straight-forward, largely automatic response to internal goals and drives, utilizing cues and opportunities perceived from the current environment. The development of the architecture and computer program (MoCog1) associated with such 'recognition-primed' decision making is discussed. The resultant computer program was successfully utilized as a vehicle to simulate earlier findings that relate how an individual's implicit theories orient the individual toward particular goals, with resultant cognitions, affects, and behavior in response to their environment.

Report on the Human Genome Initiative for the Office of Health and Environmental Research

DOE R&D Accomplishments Database

Tinoco, I.; Cahill, G.; Cantor, C.; Caskey, T.; Dulbecco, R.; Engelhardt, D. L.; Hood, L.; Lerman, L. S.; Mendelsohn, M. L.; Sinsheimer, R. L.; Smith, T.; Soll, D.; Stormo, G.; White, R. L.

1987-04-01

The report urges DOE and the Nation to commit to a large, multi-year, multidisciplinary, technological undertaking to order and sequence the human genome. This effort will first require significant innovation in general capability to manipulate DNA, major new analytical methods for ordering and sequencing, theoretical developments in computer science and mathematical biology, and great expansions in our ability to store and manipulate the information and to interface it with other large and diverse genetic databases. The actual ordering and sequencing involves the coordinated processing of some 3 billion bases from a reference human genome. Science is poised on the rudimentary edge of being able to read and understand human genes. A concerted, broadly based, scientific effort to provide new methods of sufficient power and scale should transform this activity from an inefficient one-gene-at-a-time, single laboratory effort into a coordinated, worldwide, comprehensive reading of "the book of man". The effort will be extraordinary in scope and magnitude, but so will be the benefit to biological understanding, new technology and the diagnosis and treatment of human disease.

Computer-Aided Drug Discovery Approaches against the Tropical Infectious Diseases Malaria, Tuberculosis, Trypanosomiasis, and Leishmaniasis.

PubMed

Njogu, Peter M; Guantai, Eric M; Pavadai, Elumalai; Chibale, Kelly

2016-01-08

Despite the tremendous improvement in overall global health heralded by the adoption of the Millennium Declaration in the year 2000, tropical infections remain a major health problem in the developing world. Recent estimates indicate that the major tropical infectious diseases, namely, malaria, tuberculosis, trypanosomiasis, and leishmaniasis, account for more than 2.2 million deaths and a loss of approximately 85 million disability-adjusted life years annually. The crucial role of chemotherapy in curtailing the deleterious health and economic impacts of these infections has invigorated the search for new drugs against tropical infectious diseases. The research efforts have involved increased application of computational technologies in mainstream drug discovery programs at the hit identification, hit-to-lead, and lead optimization stages. This review highlights various computer-aided drug discovery approaches that have been utilized in efforts to identify novel antimalarial, antitubercular, antitrypanosomal, and antileishmanial agents. The focus is largely on developments over the past 5 years (2010-2014).

Elimination sequence optimization for SPAR

NASA Technical Reports Server (NTRS)

Hogan, Harry A.

1986-01-01

SPAR is a large-scale computer program for finite element structural analysis. The program allows user specification of the order in which the joints of a structure are to be eliminated since this order can have significant influence over solution performance, in terms of both storage requirements and computer time. An efficient elimination sequence can improve performance by over 50% for some problems. Obtaining such sequences, however, requires the expertise of an experienced user and can take hours of tedious effort to affect. Thus, an automatic elimination sequence optimizer would enhance productivity by reducing the analysts' problem definition time and by lowering computer costs. Two possible methods for automating the elimination sequence specifications were examined. Several algorithms based on the graph theory representations of sparse matrices were studied with mixed results. Significant improvement in the program performance was achieved, but sequencing by an experienced user still yields substantially better results. The initial results provide encouraging evidence that the potential benefits of such an automatic sequencer would be well worth the effort.

A Computational Chemistry Database for Semiconductor Processing

NASA Technical Reports Server (NTRS)

Jaffe, R.; Meyyappan, M.; Arnold, J. O. (Technical Monitor)

1998-01-01

The concept of 'virtual reactor' or 'virtual prototyping' has received much attention recently in the semiconductor industry. Commercial codes to simulate thermal CVD and plasma processes have become available to aid in equipment and process design efforts, The virtual prototyping effort would go nowhere if codes do not come with a reliable database of chemical and physical properties of gases involved in semiconductor processing. Commercial code vendors have no capabilities to generate such a database, rather leave the task to the user of finding whatever is needed. While individual investigations of interesting chemical systems continue at Universities, there has not been any large scale effort to create a database. In this presentation, we outline our efforts in this area. Our effort focuses on the following five areas: 1. Thermal CVD reaction mechanism and rate constants. 2. Thermochemical properties. 3. Transport properties.4. Electron-molecule collision cross sections. and 5. Gas-surface interactions.

Neuromorphic neural interfaces: from neurophysiological inspiration to biohybrid coupling with nervous systems

NASA Astrophysics Data System (ADS)

Broccard, Frédéric D.; Joshi, Siddharth; Wang, Jun; Cauwenberghs, Gert

2017-08-01

Objective. Computation in nervous systems operates with different computational primitives, and on different hardware, than traditional digital computation and is thus subjected to different constraints from its digital counterpart regarding the use of physical resources such as time, space and energy. In an effort to better understand neural computation on a physical medium with similar spatiotemporal and energetic constraints, the field of neuromorphic engineering aims to design and implement electronic systems that emulate in very large-scale integration (VLSI) hardware the organization and functions of neural systems at multiple levels of biological organization, from individual neurons up to large circuits and networks. Mixed analog/digital neuromorphic VLSI systems are compact, consume little power and operate in real time independently of the size and complexity of the model. Approach. This article highlights the current efforts to interface neuromorphic systems with neural systems at multiple levels of biological organization, from the synaptic to the system level, and discusses the prospects for future biohybrid systems with neuromorphic circuits of greater complexity. Main results. Single silicon neurons have been interfaced successfully with invertebrate and vertebrate neural networks. This approach allowed the investigation of neural properties that are inaccessible with traditional techniques while providing a realistic biological context not achievable with traditional numerical modeling methods. At the network level, populations of neurons are envisioned to communicate bidirectionally with neuromorphic processors of hundreds or thousands of silicon neurons. Recent work on brain-machine interfaces suggests that this is feasible with current neuromorphic technology. Significance. Biohybrid interfaces between biological neurons and VLSI neuromorphic systems of varying complexity have started to emerge in the literature. Primarily intended as a computational tool for investigating fundamental questions related to neural dynamics, the sophistication of current neuromorphic systems now allows direct interfaces with large neuronal networks and circuits, resulting in potentially interesting clinical applications for neuroengineering systems, neuroprosthetics and neurorehabilitation.

Graphics Processing Unit Assisted Thermographic Compositing

NASA Technical Reports Server (NTRS)

Ragasa, Scott; McDougal, Matthew; Russell, Sam

2012-01-01

Objective: To develop a software application utilizing general purpose graphics processing units (GPUs) for the analysis of large sets of thermographic data. Background: Over the past few years, an increasing effort among scientists and engineers to utilize the GPU in a more general purpose fashion is allowing for supercomputer level results at individual workstations. As data sets grow, the methods to work them grow at an equal, and often great, pace. Certain common computations can take advantage of the massively parallel and optimized hardware constructs of the GPU to allow for throughput that was previously reserved for compute clusters. These common computations have high degrees of data parallelism, that is, they are the same computation applied to a large set of data where the result does not depend on other data elements. Signal (image) processing is one area were GPUs are being used to greatly increase the performance of certain algorithms and analysis techniques. Technical Methodology/Approach: Apply massively parallel algorithms and data structures to the specific analysis requirements presented when working with thermographic data sets.

Citizens unite for computational immunology!

PubMed

Belden, Orrin S; Baker, Sarah Catherine; Baker, Brian M

2015-07-01

Recruiting volunteers who can provide computational time, programming expertise, or puzzle-solving talent has emerged as a powerful tool for biomedical research. Recent projects demonstrate the potential for such 'crowdsourcing' efforts in immunology. Tools for developing applications, new funding opportunities, and an eager public make crowdsourcing a serious option for creative solutions for computationally-challenging problems. Expanded uses of crowdsourcing in immunology will allow for more efficient large-scale data collection and analysis. It will also involve, inspire, educate, and engage the public in a variety of meaningful ways. The benefits are real - it is time to jump in! Copyright © 2015 Elsevier Ltd. All rights reserved.

Computational Combustion

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

Westbrook, C K; Mizobuchi, Y; Poinsot, T J

2004-08-26

Progress in the field of computational combustion over the past 50 years is reviewed. Particular attention is given to those classes of models that are common to most system modeling efforts, including fluid dynamics, chemical kinetics, liquid sprays, and turbulent flame models. The developments in combustion modeling are placed into the time-dependent context of the accompanying exponential growth in computer capabilities and Moore's Law. Superimposed on this steady growth, the occasional sudden advances in modeling capabilities are identified and their impacts are discussed. Integration of submodels into system models for spark ignition, diesel and homogeneous charge, compression ignition engines, surfacemore » and catalytic combustion, pulse combustion, and detonations are described. Finally, the current state of combustion modeling is illustrated by descriptions of a very large jet lifted 3D turbulent hydrogen flame with direct numerical simulation and 3D large eddy simulations of practical gas burner combustion devices.« less

Massive parallelization of serial inference algorithms for a complex generalized linear model

PubMed Central

Suchard, Marc A.; Simpson, Shawn E.; Zorych, Ivan; Ryan, Patrick; Madigan, David

2014-01-01

Following a series of high-profile drug safety disasters in recent years, many countries are redoubling their efforts to ensure the safety of licensed medical products. Large-scale observational databases such as claims databases or electronic health record systems are attracting particular attention in this regard, but present significant methodological and computational concerns. In this paper we show how high-performance statistical computation, including graphics processing units, relatively inexpensive highly parallel computing devices, can enable complex methods in large databases. We focus on optimization and massive parallelization of cyclic coordinate descent approaches to fit a conditioned generalized linear model involving tens of millions of observations and thousands of predictors in a Bayesian context. We find orders-of-magnitude improvement in overall run-time. Coordinate descent approaches are ubiquitous in high-dimensional statistics and the algorithms we propose open up exciting new methodological possibilities with the potential to significantly improve drug safety. PMID:25328363

Interactive Computing and Processing of NASA Land Surface Observations Using Google Earth Engine

NASA Technical Reports Server (NTRS)

Molthan, Andrew; Burks, Jason; Bell, Jordan

2016-01-01

Google's Earth Engine offers a "big data" approach to processing large volumes of NASA and other remote sensing products. h\\ps://earthengine.google.com/ Interfaces include a Javascript or Python-based API, useful for accessing and processing over large periods of record for Landsat and MODIS observations. Other data sets are frequently added, including weather and climate model data sets, etc. Demonstrations here focus on exploratory efforts to perform land surface change detection related to severe weather, and other disaster events.

Does Correct Answer Distribution Influence Student Choices When Writing Multiple Choice Examinations?

ERIC Educational Resources Information Center

Carnegie, Jacqueline A.

2017-01-01

Summative evaluation for large classes of first- and second-year undergraduate courses often involves the use of multiple choice question (MCQ) exams in order to provide timely feedback. Several versions of those exams are often prepared via computer-based question scrambling in an effort to deter cheating. An important parameter to consider when…

Influencing the Self-Efficacy of Middle Eastern Women through the Use of a Bulletin Board

ERIC Educational Resources Information Center

Alkhalifa, Eshaa

2008-01-01

Gender studies across the world have produced a wealth of information generated by studies that seek to investigate the existence of a distinction between genders in mathematical-based courses, such as Computer Science courses. However, the Middle Eastern Region remained unexplored largely throughout this effort due to gender segregation during…

Allocation model for firefighting resources ... a progress report

Treesearch

Frederick W. Bratten

1970-01-01

A study is underway at the Pacific Southwest Forest and Range Experiment Station to develop computer techniques for planning suppression efforts in large wildfires. A mathematical model for allocation of firefighting resources in a going fire has been developed. Explicit definitions are given for strategic and tactical planning functions. How the model might be used is...

From Computer-interpretable Guidelines to Computer-interpretable Quality Indicators: A Case for an Ontology.

PubMed

White, Pam; Roudsari, Abdul

2014-01-01

In the United Kingdom's National Health Service, quality indicators are generally measured electronically by using queries and data extraction, resulting in overlap and duplication of query components. Electronic measurement of health care quality indicators could be improved through an ontology intended to reduce duplication of effort during healthcare quality monitoring. While much research has been published on ontologies for computer-interpretable guidelines, quality indicators have lagged behind. We aimed to determine progress on the use of ontologies to facilitate computer-interpretable healthcare quality indicators. We assessed potential for improvements to computer-interpretable healthcare quality indicators in England. We concluded that an ontology for a large, diverse set of healthcare quality indicators could benefit the NHS and reduce workload, with potential lessons for other countries.

Large Scale Computing and Storage Requirements for High Energy Physics

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

Gerber, Richard A.; Wasserman, Harvey

2010-11-24

The National Energy Research Scientific Computing Center (NERSC) is the leading scientific computing facility for the Department of Energy's Office of Science, providing high-performance computing (HPC) resources to more than 3,000 researchers working on about 400 projects. NERSC provides large-scale computing resources and, crucially, the support and expertise needed for scientists to make effective use of them. In November 2009, NERSC, DOE's Office of Advanced Scientific Computing Research (ASCR), and DOE's Office of High Energy Physics (HEP) held a workshop to characterize the HPC resources needed at NERSC to support HEP research through the next three to five years. Themore » effort is part of NERSC's legacy of anticipating users needs and deploying resources to meet those demands. The workshop revealed several key points, in addition to achieving its goal of collecting and characterizing computing requirements. The chief findings: (1) Science teams need access to a significant increase in computational resources to meet their research goals; (2) Research teams need to be able to read, write, transfer, store online, archive, analyze, and share huge volumes of data; (3) Science teams need guidance and support to implement their codes on future architectures; and (4) Projects need predictable, rapid turnaround of their computational jobs to meet mission-critical time constraints. This report expands upon these key points and includes others. It also presents a number of case studies as representative of the research conducted within HEP. Workshop participants were asked to codify their requirements in this case study format, summarizing their science goals, methods of solution, current and three-to-five year computing requirements, and software and support needs. Participants were also asked to describe their strategy for computing in the highly parallel, multi-core environment that is expected to dominate HPC architectures over the next few years. The report includes a section that describes efforts already underway or planned at NERSC that address requirements collected at the workshop. NERSC has many initiatives in progress that address key workshop findings and are aligned with NERSC's strategic plans.« less

Biocellion: accelerating computer simulation of multicellular biological system models

PubMed Central

Kang, Seunghwa; Kahan, Simon; McDermott, Jason; Flann, Nicholas; Shmulevich, Ilya

2014-01-01

Motivation: Biological system behaviors are often the outcome of complex interactions among a large number of cells and their biotic and abiotic environment. Computational biologists attempt to understand, predict and manipulate biological system behavior through mathematical modeling and computer simulation. Discrete agent-based modeling (in combination with high-resolution grids to model the extracellular environment) is a popular approach for building biological system models. However, the computational complexity of this approach forces computational biologists to resort to coarser resolution approaches to simulate large biological systems. High-performance parallel computers have the potential to address the computing challenge, but writing efficient software for parallel computers is difficult and time-consuming. Results: We have developed Biocellion, a high-performance software framework, to solve this computing challenge using parallel computers. To support a wide range of multicellular biological system models, Biocellion asks users to provide their model specifics by filling the function body of pre-defined model routines. Using Biocellion, modelers without parallel computing expertise can efficiently exploit parallel computers with less effort than writing sequential programs from scratch. We simulate cell sorting, microbial patterning and a bacterial system in soil aggregate as case studies. Availability and implementation: Biocellion runs on x86 compatible systems with the 64 bit Linux operating system and is freely available for academic use. Visit http://biocellion.com for additional information. Contact: seunghwa.kang@pnnl.gov PMID:25064572

Solving optimization problems on computational grids.

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

Wright, S. J.; Mathematics and Computer Science

2001-05-01

Multiprocessor computing platforms, which have become more and more widely available since the mid-1980s, are now heavily used by organizations that need to solve very demanding computational problems. Parallel computing is now central to the culture of many research communities. Novel parallel approaches were developed for global optimization, network optimization, and direct-search methods for nonlinear optimization. Activity was particularly widespread in parallel branch-and-bound approaches for various problems in combinatorial and network optimization. As the cost of personal computers and low-end workstations has continued to fall, while the speed and capacity of processors and networks have increased dramatically, 'cluster' platforms havemore » become popular in many settings. A somewhat different type of parallel computing platform know as a computational grid (alternatively, metacomputer) has arisen in comparatively recent times. Broadly speaking, this term refers not to a multiprocessor with identical processing nodes but rather to a heterogeneous collection of devices that are widely distributed, possibly around the globe. The advantage of such platforms is obvious: they have the potential to deliver enormous computing power. Just as obviously, however, the complexity of grids makes them very difficult to use. The Condor team, headed by Miron Livny at the University of Wisconsin, were among the pioneers in providing infrastructure for grid computations. More recently, the Globus project has developed technologies to support computations on geographically distributed platforms consisting of high-end computers, storage and visualization devices, and other scientific instruments. In 1997, we started the metaneos project as a collaborative effort between optimization specialists and the Condor and Globus groups. Our aim was to address complex, difficult optimization problems in several areas, designing and implementing the algorithms and the software infrastructure need to solve these problems on computational grids. This article describes some of the results we have obtained during the first three years of the metaneos project. Our efforts have led to development of the runtime support library MW for implementing algorithms with master-worker control structure on Condor platforms. This work is discussed here, along with work on algorithms and codes for integer linear programming, the quadratic assignment problem, and stochastic linear programmming. Our experiences in the metaneos project have shown that cheap, powerful computational grids can be used to tackle large optimization problems of various types. In an industrial or commercial setting, the results demonstrate that one may not have to buy powerful computational servers to solve many of the large problems arising in areas such as scheduling, portfolio optimization, or logistics; the idle time on employee workstations (or, at worst, an investment in a modest cluster of PCs) may do the job. For the optimization research community, our results motivate further work on parallel, grid-enabled algorithms for solving very large problems of other types. The fact that very large problems can be solved cheaply allows researchers to better understand issues of 'practical' complexity and of the role of heuristics.« less

Merging the Machines of Modern Science

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

Wolf, Laura; Collins, Jim

Two recent projects have harnessed supercomputing resources at the US Department of Energy’s Argonne National Laboratory in a novel way to support major fusion science and particle collider experiments. Using leadership computing resources, one team ran fine-grid analysis of real-time data to make near-real-time adjustments to an ongoing experiment, while a second team is working to integrate Argonne’s supercomputers into the Large Hadron Collider/ATLAS workflow. Together these efforts represent a new paradigm of the high-performance computing center as a partner in experimental science.

Mars Rover imaging systems and directional filtering

NASA Technical Reports Server (NTRS)

Wang, Paul P.

1989-01-01

Computer literature searches were carried out at Duke University and NASA Langley Research Center. The purpose is to enhance personal knowledge based on the technical problems of pattern recognition and image understanding which must be solved for the Mars Rover and Sample Return Mission. Intensive study effort of a large collection of relevant literature resulted in a compilation of all important documents in one place. Furthermore, the documents are being classified into: Mars Rover; computer vision (theory); imaging systems; pattern recognition methodologies; and other smart techniques (AI, neural networks, fuzzy logic, etc).

Cloud computing in medical imaging.

PubMed

Kagadis, George C; Kloukinas, Christos; Moore, Kevin; Philbin, Jim; Papadimitroulas, Panagiotis; Alexakos, Christos; Nagy, Paul G; Visvikis, Dimitris; Hendee, William R

2013-07-01

Over the past century technology has played a decisive role in defining, driving, and reinventing procedures, devices, and pharmaceuticals in healthcare. Cloud computing has been introduced only recently but is already one of the major topics of discussion in research and clinical settings. The provision of extensive, easily accessible, and reconfigurable resources such as virtual systems, platforms, and applications with low service cost has caught the attention of many researchers and clinicians. Healthcare researchers are moving their efforts to the cloud, because they need adequate resources to process, store, exchange, and use large quantities of medical data. This Vision 20/20 paper addresses major questions related to the applicability of advanced cloud computing in medical imaging. The paper also considers security and ethical issues that accompany cloud computing.

5 CFR 630.310 - Scheduling of annual leave by employees determined necessary for Year 2000 computer conversion...

Code of Federal Regulations, 2014 CFR

2014-01-01

... determined necessary for Year 2000 computer conversion efforts. 630.310 Section 630.310 Administrative... Scheduling of annual leave by employees determined necessary for Year 2000 computer conversion efforts. (a) Year 2000 computer conversion efforts are deemed to be an exigency of the public business for the...

5 CFR 630.310 - Scheduling of annual leave by employees determined necessary for Year 2000 computer conversion...

Code of Federal Regulations, 2012 CFR

2012-01-01

... determined necessary for Year 2000 computer conversion efforts. 630.310 Section 630.310 Administrative... Scheduling of annual leave by employees determined necessary for Year 2000 computer conversion efforts. (a) Year 2000 computer conversion efforts are deemed to be an exigency of the public business for the...

5 CFR 630.310 - Scheduling of annual leave by employees determined necessary for Year 2000 computer conversion...

Code of Federal Regulations, 2013 CFR

2013-01-01

... determined necessary for Year 2000 computer conversion efforts. 630.310 Section 630.310 Administrative... Scheduling of annual leave by employees determined necessary for Year 2000 computer conversion efforts. (a) Year 2000 computer conversion efforts are deemed to be an exigency of the public business for the...

5 CFR 630.310 - Scheduling of annual leave by employees determined necessary for Year 2000 computer conversion...

Code of Federal Regulations, 2011 CFR

2011-01-01

... determined necessary for Year 2000 computer conversion efforts. 630.310 Section 630.310 Administrative... Scheduling of annual leave by employees determined necessary for Year 2000 computer conversion efforts. (a) Year 2000 computer conversion efforts are deemed to be an exigency of the public business for the...

5 CFR 630.310 - Scheduling of annual leave by employees determined necessary for Year 2000 computer conversion...

Code of Federal Regulations, 2010 CFR

2010-01-01

... determined necessary for Year 2000 computer conversion efforts. 630.310 Section 630.310 Administrative... Scheduling of annual leave by employees determined necessary for Year 2000 computer conversion efforts. (a) Year 2000 computer conversion efforts are deemed to be an exigency of the public business for the...

LES, DNS and RANS for the analysis of high-speed turbulent reacting flows

NASA Technical Reports Server (NTRS)

Adumitroaie, V.; Colucci, P. J.; Taulbee, D. B.; Givi, P.

1995-01-01

The purpose of this research is to continue our efforts in advancing the state of knowledge in large eddy simulation (LES), direct numerical simulation (DNS), and Reynolds averaged Navier Stokes (RANS) methods for the computational analysis of high-speed reacting turbulent flows. In the second phase of this work, covering the period 1 Aug. 1994 - 31 Jul. 1995, we have focused our efforts on two programs: (1) developments of explicit algebraic moment closures for statistical descriptions of compressible reacting flows and (2) development of Monte Carlo numerical methods for LES of chemically reacting flows.

Large-scale educational telecommunications systems for the US: An analysis of educational needs and technological opportunities

NASA Technical Reports Server (NTRS)

Morgan, R. P.; Singh, J. P.; Rothenberg, D.; Robinson, B. E.

1975-01-01

The needs to be served, the subsectors in which the system might be used, the technology employed, and the prospects for future utilization of an educational telecommunications delivery system are described and analyzed. Educational subsectors are analyzed with emphasis on the current status and trends within each subsector. Issues which affect future development, and prospects for future use of media, technology, and large-scale electronic delivery within each subsector are included. Information on technology utilization is presented. Educational telecommunications services are identified and grouped into categories: public television and radio, instructional television, computer aided instruction, computer resource sharing, and information resource sharing. Technology based services, their current utilization, and factors which affect future development are stressed. The role of communications satellites in providing these services is discussed. Efforts to analyze and estimate future utilization of large-scale educational telecommunications are summarized. Factors which affect future utilization are identified. Conclusions are presented.

Parallelized modelling and solution scheme for hierarchically scaled simulations

NASA Technical Reports Server (NTRS)

Padovan, Joe

1995-01-01

This two-part paper presents the results of a benchmarked analytical-numerical investigation into the operational characteristics of a unified parallel processing strategy for implicit fluid mechanics formulations. This hierarchical poly tree (HPT) strategy is based on multilevel substructural decomposition. The Tree morphology is chosen to minimize memory, communications and computational effort. The methodology is general enough to apply to existing finite difference (FD), finite element (FEM), finite volume (FV) or spectral element (SE) based computer programs without an extensive rewrite of code. In addition to finding large reductions in memory, communications, and computational effort associated with a parallel computing environment, substantial reductions are generated in the sequential mode of application. Such improvements grow with increasing problem size. Along with a theoretical development of general 2-D and 3-D HPT, several techniques for expanding the problem size that the current generation of computers are capable of solving, are presented and discussed. Among these techniques are several interpolative reduction methods. It was found that by combining several of these techniques that a relatively small interpolative reduction resulted in substantial performance gains. Several other unique features/benefits are discussed in this paper. Along with Part 1's theoretical development, Part 2 presents a numerical approach to the HPT along with four prototype CFD applications. These demonstrate the potential of the HPT strategy.

[Datanet 1 and the convergence of the computer and telecommunications].

PubMed

de Wit, Onno

2008-01-01

This article describes the efforts of the Dutch national company for telecommunication, PTT, in introducing and developing a public network for data communication in the Netherlands in the last decades of the twentieth century. As early as the 1960s, private companies started to connect their local computers. As a result, small private computer networks started to emerge. As the state company offering general access to public services in telephony, the PTT strove to develop a public data network, accessible to every user and telephone subscriber. This ambition was realized with Datanet 1, the public data network which was officially opened in 1982. In the years that followed, Datanet became the dominant network for data transmission, despite competing efforts by private companies and computer manufacturers. The large-scale application of Datanet in public municipal administration serves as a case study for the development of data communication in practice, that shows that there was a gradual migration from X-25 to TCP/IP protocols. The article concludes by stating that the introduction and development of data transmission transformed the role of the PTT in Dutch society, brought new working practices, new services and new responsibilities, and resulted in a whole new phase in the history of the computer.

Data Storage Hierarchy Systems for Data Base Computers

DTIC Science & Technology

1979-08-01

Thesis Supervisor Accepted by ................................................ Chairman, Department Committee - /-111 Report...failing to comply with a collection of information if it does not display a currently valid OMB control number. 1. REPORT DATE AUG 1979 2. REPORT...with very large capacity and small access time. As part of the INFOPLEX research effort, this thesis is focused on the study of high performance, highly

[Computational chemistry in structure-based drug design].

PubMed

Cao, Ran; Li, Wei; Sun, Han-Zi; Zhou, Yu; Huang, Niu

2013-07-01

Today, the understanding of the sequence and structure of biologically relevant targets is growing rapidly and researchers from many disciplines, physics and computational science in particular, are making significant contributions to modern biology and drug discovery. However, it remains challenging to rationally design small molecular ligands with desired biological characteristics based on the structural information of the drug targets, which demands more accurate calculation of ligand binding free-energy. With the rapid advances in computer power and extensive efforts in algorithm development, physics-based computational chemistry approaches have played more important roles in structure-based drug design. Here we reviewed the newly developed computational chemistry methods in structure-based drug design as well as the elegant applications, including binding-site druggability assessment, large scale virtual screening of chemical database, and lead compound optimization. Importantly, here we address the current bottlenecks and propose practical solutions.

Implicit method for the computation of unsteady flows on unstructured grids

NASA Technical Reports Server (NTRS)

Venkatakrishnan, V.; Mavriplis, D. J.

1995-01-01

An implicit method for the computation of unsteady flows on unstructured grids is presented. Following a finite difference approximation for the time derivative, the resulting nonlinear system of equations is solved at each time step by using an agglomeration multigrid procedure. The method allows for arbitrarily large time steps and is efficient in terms of computational effort and storage. Inviscid and viscous unsteady flows are computed to validate the procedure. The issue of the mass matrix which arises with vertex-centered finite volume schemes is addressed. The present formulation allows the mass matrix to be inverted indirectly. A mesh point movement and reconnection procedure is described that allows the grids to evolve with the motion of bodies. As an example of flow over bodies in relative motion, flow over a multi-element airfoil system undergoing deployment is computed.

Predicting protein structures with a multiplayer online game.

PubMed

Cooper, Seth; Khatib, Firas; Treuille, Adrien; Barbero, Janos; Lee, Jeehyung; Beenen, Michael; Leaver-Fay, Andrew; Baker, David; Popović, Zoran; Players, Foldit

2010-08-05

People exert large amounts of problem-solving effort playing computer games. Simple image- and text-recognition tasks have been successfully 'crowd-sourced' through games, but it is not clear if more complex scientific problems can be solved with human-directed computing. Protein structure prediction is one such problem: locating the biologically relevant native conformation of a protein is a formidable computational challenge given the very large size of the search space. Here we describe Foldit, a multiplayer online game that engages non-scientists in solving hard prediction problems. Foldit players interact with protein structures using direct manipulation tools and user-friendly versions of algorithms from the Rosetta structure prediction methodology, while they compete and collaborate to optimize the computed energy. We show that top-ranked Foldit players excel at solving challenging structure refinement problems in which substantial backbone rearrangements are necessary to achieve the burial of hydrophobic residues. Players working collaboratively develop a rich assortment of new strategies and algorithms; unlike computational approaches, they explore not only the conformational space but also the space of possible search strategies. The integration of human visual problem-solving and strategy development capabilities with traditional computational algorithms through interactive multiplayer games is a powerful new approach to solving computationally-limited scientific problems.

Computational crystallization

PubMed Central

Altan, Irem; Charbonneau, Patrick; Snell, Edward H.

2016-01-01

Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one of trial and error. In this article, efforts in the field are discussed together with a theoretical underpinning using a solubility phase diagram. Prior knowledge has been used to develop tools that computationally predict the crystallization outcome and define mutational approaches that enhance the likelihood of crystallization. For the most part these tools are based on binary outcomes (crystal or no crystal), and the full information contained in an assembly of crystallization screening experiments is lost. The potential of this additional information is illustrated by examples where new biological knowledge can be obtained and where a target can be sub-categorized to predict which class of reagents provides the crystallization driving force. Computational analysis of crystallization requires complete and correctly formatted data. While massive crystallization screening efforts are under way, the data available from many of these studies are sparse. The potential for this data and the steps needed to realize this potential are discussed. PMID:26792536

The TeraShake Computational Platform for Large-Scale Earthquake Simulations

NASA Astrophysics Data System (ADS)

Cui, Yifeng; Olsen, Kim; Chourasia, Amit; Moore, Reagan; Maechling, Philip; Jordan, Thomas

Geoscientific and computer science researchers with the Southern California Earthquake Center (SCEC) are conducting a large-scale, physics-based, computationally demanding earthquake system science research program with the goal of developing predictive models of earthquake processes. The computational demands of this program continue to increase rapidly as these researchers seek to perform physics-based numerical simulations of earthquake processes for larger meet the needs of this research program, a multiple-institution team coordinated by SCEC has integrated several scientific codes into a numerical modeling-based research tool we call the TeraShake computational platform (TSCP). A central component in the TSCP is a highly scalable earthquake wave propagation simulation program called the TeraShake anelastic wave propagation (TS-AWP) code. In this chapter, we describe how we extended an existing, stand-alone, wellvalidated, finite-difference, anelastic wave propagation modeling code into the highly scalable and widely used TS-AWP and then integrated this code into the TeraShake computational platform that provides end-to-end (initialization to analysis) research capabilities. We also describe the techniques used to enhance the TS-AWP parallel performance on TeraGrid supercomputers, as well as the TeraShake simulations phases including input preparation, run time, data archive management, and visualization. As a result of our efforts to improve its parallel efficiency, the TS-AWP has now shown highly efficient strong scaling on over 40K processors on IBM’s BlueGene/L Watson computer. In addition, the TSCP has developed into a computational system that is useful to many members of the SCEC community for performing large-scale earthquake simulations.

Biocellion: accelerating computer simulation of multicellular biological system models.

PubMed

Kang, Seunghwa; Kahan, Simon; McDermott, Jason; Flann, Nicholas; Shmulevich, Ilya

2014-11-01

Biological system behaviors are often the outcome of complex interactions among a large number of cells and their biotic and abiotic environment. Computational biologists attempt to understand, predict and manipulate biological system behavior through mathematical modeling and computer simulation. Discrete agent-based modeling (in combination with high-resolution grids to model the extracellular environment) is a popular approach for building biological system models. However, the computational complexity of this approach forces computational biologists to resort to coarser resolution approaches to simulate large biological systems. High-performance parallel computers have the potential to address the computing challenge, but writing efficient software for parallel computers is difficult and time-consuming. We have developed Biocellion, a high-performance software framework, to solve this computing challenge using parallel computers. To support a wide range of multicellular biological system models, Biocellion asks users to provide their model specifics by filling the function body of pre-defined model routines. Using Biocellion, modelers without parallel computing expertise can efficiently exploit parallel computers with less effort than writing sequential programs from scratch. We simulate cell sorting, microbial patterning and a bacterial system in soil aggregate as case studies. Biocellion runs on x86 compatible systems with the 64 bit Linux operating system and is freely available for academic use. Visit http://biocellion.com for additional information. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

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

None, None

The Second SIAM Conference on Computational Science and Engineering was held in San Diego from February 10-12, 2003. Total conference attendance was 553. This is a 23% increase in attendance over the first conference. The focus of this conference was to draw attention to the tremendous range of major computational efforts on large problems in science and engineering, to promote the interdisciplinary culture required to meet these large-scale challenges, and to encourage the training of the next generation of computational scientists. Computational Science & Engineering (CS&E) is now widely accepted, along with theory and experiment, as a crucial third modemore » of scientific investigation and engineering design. Aerospace, automotive, biological, chemical, semiconductor, and other industrial sectors now rely on simulation for technical decision support. For federal agencies also, CS&E has become an essential support for decisions on resources, transportation, and defense. CS&E is, by nature, interdisciplinary. It grows out of physical applications and it depends on computer architecture, but at its heart are powerful numerical algorithms and sophisticated computer science techniques. From an applied mathematics perspective, much of CS&E has involved analysis, but the future surely includes optimization and design, especially in the presence of uncertainty. Another mathematical frontier is the assimilation of very large data sets through such techniques as adaptive multi-resolution, automated feature search, and low-dimensional parameterization. The themes of the 2003 conference included, but were not limited to: Advanced Discretization Methods; Computational Biology and Bioinformatics; Computational Chemistry and Chemical Engineering; Computational Earth and Atmospheric Sciences; Computational Electromagnetics; Computational Fluid Dynamics; Computational Medicine and Bioengineering; Computational Physics and Astrophysics; Computational Solid Mechanics and Materials; CS&E Education; Meshing and Adaptivity; Multiscale and Multiphysics Problems; Numerical Algorithms for CS&E; Discrete and Combinatorial Algorithms for CS&E; Inverse Problems; Optimal Design, Optimal Control, and Inverse Problems; Parallel and Distributed Computing; Problem-Solving Environments; Software and Wddleware Systems; Uncertainty Estimation and Sensitivity Analysis; and Visualization and Computer Graphics.« less

Changing computing paradigms towards power efficiency

PubMed Central

Klavík, Pavel; Malossi, A. Cristiano I.; Bekas, Costas; Curioni, Alessandro

2014-01-01

Power awareness is fast becoming immensely important in computing, ranging from the traditional high-performance computing applications to the new generation of data centric workloads. In this work, we describe our efforts towards a power-efficient computing paradigm that combines low- and high-precision arithmetic. We showcase our ideas for the widely used kernel of solving systems of linear equations that finds numerous applications in scientific and engineering disciplines as well as in large-scale data analytics, statistics and machine learning. Towards this goal, we developed tools for the seamless power profiling of applications at a fine-grain level. In addition, we verify here previous work on post-FLOPS/W metrics and show that these can shed much more light in the power/energy profile of important applications. PMID:24842033

MoCog1: A computer simulation of recognition-primed human decision making

NASA Technical Reports Server (NTRS)

Gevarter, William B.

1991-01-01

This report describes the successful results of the first stage of a research effort to develop a 'sophisticated' computer model of human cognitive behavior. Most human decision-making is of the experience-based, relatively straight-forward, largely automatic, type of response to internal goals and drives, utilizing cues and opportunities perceived from the current environment. This report describes the development of the architecture and computer program associated with such 'recognition-primed' decision-making. The resultant computer program was successfully utilized as a vehicle to simulate findings that relate how an individual's implicit theories orient them toward particular goals, with resultant cognitions, affects, and behavior in response to their environment. The present work is an expanded version and is based on research reported while the author was an employee of NASA ARC.

LES, DNS and RANS for the analysis of high-speed turbulent reacting flows

NASA Technical Reports Server (NTRS)

Givi, Peyman; Taulbee, Dale B.; Adumitroaie, Virgil; Sabini, George J.; Shieh, Geoffrey S.

1994-01-01

The purpose of this research is to continue our efforts in advancing the state of knowledge in large eddy simulation (LES), direct numerical simulation (DNS), and Reynolds averaged Navier Stokes (RANS) methods for the computational analysis of high-speed reacting turbulent flows. In the second phase of this work, covering the period 1 Sep. 1993 - 1 Sep. 1994, we have focused our efforts on two research problems: (1) developments of 'algebraic' moment closures for statistical descriptions of nonpremixed reacting systems, and (2) assessments of the Dirichlet frequency in presumed scalar probability density function (PDF) methods in stochastic description of turbulent reacting flows. This report provides a complete description of our efforts during this past year as supported by the NASA Langley Research Center under Grant NAG1-1122.

High-performance implementation of Chebyshev filter diagonalization for interior eigenvalue computations

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

Pieper, Andreas; Kreutzer, Moritz; Alvermann, Andreas, E-mail: alvermann@physik.uni-greifswald.de

2016-11-15

We study Chebyshev filter diagonalization as a tool for the computation of many interior eigenvalues of very large sparse symmetric matrices. In this technique the subspace projection onto the target space of wanted eigenvectors is approximated with filter polynomials obtained from Chebyshev expansions of window functions. After the discussion of the conceptual foundations of Chebyshev filter diagonalization we analyze the impact of the choice of the damping kernel, search space size, and filter polynomial degree on the computational accuracy and effort, before we describe the necessary steps towards a parallel high-performance implementation. Because Chebyshev filter diagonalization avoids the need formore » matrix inversion it can deal with matrices and problem sizes that are presently not accessible with rational function methods based on direct or iterative linear solvers. To demonstrate the potential of Chebyshev filter diagonalization for large-scale problems of this kind we include as an example the computation of the 10{sup 2} innermost eigenpairs of a topological insulator matrix with dimension 10{sup 9} derived from quantum physics applications.« less

Large space structures controls research and development at Marshall Space Flight Center: Status and future plans

NASA Technical Reports Server (NTRS)

Buchanan, H. J.

1983-01-01

Work performed in Large Space Structures Controls research and development program at Marshall Space Flight Center is described. Studies to develop a multilevel control approach which supports a modular or building block approach to the buildup of space platforms are discussed. A concept has been developed and tested in three-axis computer simulation utilizing a five-body model of a basic space platform module. Analytical efforts have continued to focus on extension of the basic theory and subsequent application. Consideration is also given to specifications to evaluate several algorithms for controlling the shape of Large Space Structures.

A preliminary design study for a cosmic X-ray spectrometer

NASA Technical Reports Server (NTRS)

1972-01-01

The results are described of theoretical and experimental investigations aimed at the development of a curved crystal cosmic X-ray spectrometer to be used at the focal plane of the large orbiting X-ray telescope on the third High Energy Astronomical Observatory. The effort was concentrated on the development of spectrometer concepts and their evaluation by theoretical analysis, computer simulation, and laboratory testing with breadboard arrangements of crystals and detectors. In addition, a computer-controlled facility for precision testing and evaluation of crystals in air and vacuum was constructed. A summary of research objectives and results is included.

Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

PubMed Central

2017-01-01

Recent progress in the synthesis and characterization of metal–organic frameworks (MOFs) has opened the door to an increasing number of possible catalytic applications. The great versatility of MOFs creates a large chemical space, whose thorough experimental examination becomes practically impossible. Therefore, computational modeling is a key tool to support, rationalize, and guide experimental efforts. In this outlook we survey the main methodologies employed to model MOFs for catalysis, and we review selected recent studies on the functionalization of their nodes. We pay special attention to catalytic applications involving natural gas conversion. PMID:29392172

The Human Genome Project: Information access, management, and regulation. Final report

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

McInerney, J.D.; Micikas, L.B.

The Human Genome Project is a large, internationally coordinated effort in biological research directed at creating a detailed map of human DNA. This report describes the access of information, management, and regulation of the project. The project led to the development of an instructional module titled The Human Genome Project: Biology, Computers, and Privacy, designed for use in high school biology classes. The module consists of print materials and both Macintosh and Windows versions of related computer software-Appendix A contains a copy of the print materials and discs containing the two versions of the software.

Delivering The Benefits of Chemical-Biological Integration in ...

EPA Pesticide Factsheets

Abstract: Researchers at the EPA’s National Center for Computational Toxicology integrate advances in biology, chemistry, and computer science to examine the toxicity of chemicals and help prioritize chemicals for further research based on potential human health risks. The intention of this research program is to quickly evaluate thousands of chemicals for potential risk but with much reduced cost relative to historical approaches. This work involves computational and data driven approaches including high-throughput screening, modeling, text-mining and the integration of chemistry, exposure and biological data. We have developed a number of databases and applications that are delivering on the vision of developing a deeper understanding of chemicals and their effects on exposure and biological processes that are supporting a large community of scientists in their research efforts. This presentation will provide an overview of our work to bring together diverse large scale data from the chemical and biological domains, our approaches to integrate and disseminate these data, and the delivery of models supporting computational toxicology. This abstract does not reflect U.S. EPA policy. Presentation at ACS TOXI session on Computational Chemistry and Toxicology in Chemical Discovery and Assessement (QSARs).

Initial Computations of Vertical Displacement Events with NIMROD

NASA Astrophysics Data System (ADS)

Bunkers, Kyle; Sovinec, C. R.

2014-10-01

Disruptions associated with vertical displacement events (VDEs) have potential for causing considerable physical damage to ITER and other tokamak experiments. We report on initial computations of generic axisymmetric VDEs using the NIMROD code [Sovinec et al., JCP 195, 355 (2004)]. An implicit thin-wall computation has been implemented to couple separate internal and external regions without numerical stability limitations. A simple rectangular cross-section domain generated with the NIMEQ code [Howell and Sovinec, CPC (2014)] modified to use a symmetry condition at the midplane is used to test linear and nonlinear axisymmetric VDE computation. As current in simulated external coils for large- R / a cases is varied, there is a clear n = 0 stability threshold which lies below the decay-index criterion for the current-loop model of a tokamak to model VDEs [Mukhovatov and Shafranov, Nucl. Fusion 11, 605 (1971)]; a scan of wall distance indicates the offset is due to the influence of the conducting wall. Results with a vacuum region surrounding a resistive wall will also be presented. Initial nonlinear computations show large vertical displacement of an intact simulated tokamak. This effort is supported by U.S. Department of Energy Grant DE-FG02-06ER54850.

Static Schedulers for Embedded Real-Time Systems

DTIC Science & Technology

1989-12-01

Because of the need for having efficient scheduling algorithms in large scale real time systems , software engineers put a lot of effort on developing...provide static schedulers for he Embedded Real Time Systems with single processor using Ada programming language. The independent nonpreemptable...support the Computer Aided Rapid Prototyping for Embedded Real Time Systems so that we determine whether the system, as designed, meets the required

Highlights of Conference on Using Student Test Scores to Measure Teacher Performance: The State of the Art in Research and Practice

ERIC Educational Resources Information Center

Guarino, Cassandra; Reckase, Mark D.; Wooldridge, Jeffrey M.

2013-01-01

The push for accountability in public schooling has extended to the measurement of teacher performance, accelerated by federal efforts through Race to the Top. Currently, a large number of states and districts across the country are computing measures of teacher performance based on the standardized test scores of their students and using them to…

Validity of Scores for a Developmental Writing Scale Based on Automated Scoring

ERIC Educational Resources Information Center

Attali, Yigal; Powers, Donald

2009-01-01

A developmental writing scale for timed essay-writing performance was created on the basis of automatically computed indicators of writing fluency, word choice, and conventions of standard written English. In a large-scale data collection effort that involved a national sample of more than 12,000 students from 4th, 6th, 8th, 10th, and 12th grade,…

Design of a Multi-Touch Tabletop for Simulation-Based Training

DTIC Science & Technology

2014-06-01

receive, for example using point and click mouse-based computer interactions to specify the routes that vehicles take as part of a convoy...learning, coordination and support for planning. We first provide background in tabletop interaction in general and survey earlier efforts to use...tremendous progress over the past five years. Touch detection technologies now enable multiple users to interact simultaneously on large areas with

Findings and Preliminary Recommendations from the Michigan State and Indiana University Research Study of Value-Added Models to Evaluate Teacher Performance

ERIC Educational Resources Information Center

Guarino, Cassandra M.

2013-01-01

The push for accountability in public schooling has extended to the measurement of teacher performance, accelerated by federal efforts through Race to the Top. Currently, a large number of states and districts across the country are computing measures of teacher performance based on the standardized test scores of their students and using them in…

Observed differences in upper extremity forces, muscle efforts, postures, velocities and accelerations across computer activities in a field study of office workers.

PubMed

Bruno Garza, J L; Eijckelhof, B H W; Johnson, P W; Raina, S M; Rynell, P W; Huysmans, M A; van Dieën, J H; van der Beek, A J; Blatter, B M; Dennerlein, J T

2012-01-01

This study, a part of the PRedicting Occupational biomechanics in OFfice workers (PROOF) study, investigated whether there are differences in field-measured forces, muscle efforts, postures, velocities and accelerations across computer activities. These parameters were measured continuously for 120 office workers performing their own work for two hours each. There were differences in nearly all forces, muscle efforts, postures, velocities and accelerations across keyboard, mouse and idle activities. Keyboard activities showed a 50% increase in the median right trapezius muscle effort when compared to mouse activities. Median shoulder rotation changed from 25 degrees internal rotation during keyboard use to 15 degrees external rotation during mouse use. Only keyboard use was associated with median ulnar deviations greater than 5 degrees. Idle activities led to the greatest variability observed in all muscle efforts and postures measured. In future studies, measurements of computer activities could be used to provide information on the physical exposures experienced during computer use. Practitioner Summary: Computer users may develop musculoskeletal disorders due to their force, muscle effort, posture and wrist velocity and acceleration exposures during computer use. We report that many physical exposures are different across computer activities. This information may be used to estimate physical exposures based on patterns of computer activities over time.

Processing LHC data in the UK

PubMed Central

Colling, D.; Britton, D.; Gordon, J.; Lloyd, S.; Doyle, A.; Gronbech, P.; Coles, J.; Sansum, A.; Patrick, G.; Jones, R.; Middleton, R.; Kelsey, D.; Cass, A.; Geddes, N.; Clark, P.; Barnby, L.

2013-01-01

The Large Hadron Collider (LHC) is one of the greatest scientific endeavours to date. The construction of the collider itself and the experiments that collect data from it represent a huge investment, both financially and in terms of human effort, in our hope to understand the way the Universe works at a deeper level. Yet the volumes of data produced are so large that they cannot be analysed at any single computing centre. Instead, the experiments have all adopted distributed computing models based on the LHC Computing Grid. Without the correct functioning of this grid infrastructure the experiments would not be able to understand the data that they have collected. Within the UK, the Grid infrastructure needed by the experiments is provided by the GridPP project. We report on the operations, performance and contributions made to the experiments by the GridPP project during the years of 2010 and 2011—the first two significant years of the running of the LHC. PMID:23230163

Computational Modeling in Structural Materials Processing

NASA Technical Reports Server (NTRS)

Meyyappan, Meyya; Arnold, James O. (Technical Monitor)

1997-01-01

High temperature materials such as silicon carbide, a variety of nitrides, and ceramic matrix composites find use in aerospace, automotive, machine tool industries and in high speed civil transport applications. Chemical vapor deposition (CVD) is widely used in processing such structural materials. Variations of CVD include deposition on substrates, coating of fibers, inside cavities and on complex objects, and infiltration within preforms called chemical vapor infiltration (CVI). Our current knowledge of the process mechanisms, ability to optimize processes, and scale-up for large scale manufacturing is limited. In this regard, computational modeling of the processes is valuable since a validated model can be used as a design tool. The effort is similar to traditional chemically reacting flow modeling with emphasis on multicomponent diffusion, thermal diffusion, large sets of homogeneous reactions, and surface chemistry. In the case of CVI, models for pore infiltration are needed. In the present talk, examples of SiC nitride, and Boron deposition from the author's past work will be used to illustrate the utility of computational process modeling.

A reduced successive quadratic programming strategy for errors-in-variables estimation.

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

Tjoa, I.-B.; Biegler, L. T.; Carnegie-Mellon Univ.

Parameter estimation problems in process engineering represent a special class of nonlinear optimization problems, because the maximum likelihood structure of the objective function can be exploited. Within this class, the errors in variables method (EVM) is particularly interesting. Here we seek a weighted least-squares fit to the measurements with an underdetermined process model. Thus, both the number of variables and degrees of freedom available for optimization increase linearly with the number of data sets. Large optimization problems of this type can be particularly challenging and expensive to solve because, for general-purpose nonlinear programming (NLP) algorithms, the computational effort increases atmore » least quadratically with problem size. In this study we develop a tailored NLP strategy for EVM problems. The method is based on a reduced Hessian approach to successive quadratic programming (SQP), but with the decomposition performed separately for each data set. This leads to the elimination of all variables but the model parameters, which are determined by a QP coordination step. In this way the computational effort remains linear in the number of data sets. Moreover, unlike previous approaches to the EVM problem, global and superlinear properties of the SQP algorithm apply naturally. Also, the method directly incorporates inequality constraints on the model parameters (although not on the fitted variables). This approach is demonstrated on five example problems with up to 102 degrees of freedom. Compared to general-purpose NLP algorithms, large improvements in computational performance are observed.« less

A New Experiment for Investigating Evaporation and Condensation of Cryogenic Propellants.

PubMed

Bellur, K; Médici, E F; Kulshreshtha, M; Konduru, V; Tyrewala, D; Tamilarasan, A; McQuillen, J; Leao, J; Hussey, D S; Jacobson, D L; Scherschligt, J; Hermanson, J C; Choi, C K; Allen, J S

2016-03-01

Passive and active technologies have been used to control propellant boil-off, but the current state of understanding of cryogenic evaporation and condensation in microgravity is insufficient for designing large cryogenic depots critical to the long-term space exploration missions. One of the key factors limiting the ability to design such systems is the uncertainty in the accommodation coefficients (evaporation and condensation), which are inputs for kinetic modeling of phase change. A novel, combined experimental and computational approach is being used to determine the accommodation coefficients for liquid hydrogen and liquid methane. The experimental effort utilizes the Neutron Imaging Facility located at the National Institute of Standards and Technology (NIST) in Gaithersburg, Maryland to image evaporation and condensation of hydrogenated propellants inside of metallic containers. The computational effort includes numerical solution of a model for phase change in the contact line and thin film regions as well as an CFD effort for determining the appropriate thermal boundary conditions for the numerical solution of the evaporating and condensing liquid. Using all three methods, there is the possibility of extracting the accommodation coefficients from the experimental observations. The experiments are the first known observation of a liquid hydrogen menisci condensing and evaporating inside aluminum and stainless steel cylinders. The experimental technique, complimentary computational thermal model and meniscus shape determination are reported. The computational thermal model has been shown to accurately track the transient thermal response of the test cells. The meniscus shape determination suggests the presence of a finite contact angle, albeit very small, between liquid hydrogen and aluminum oxide.

A New Experiment for Investigating Evaporation and Condensation of Cryogenic Propellants

PubMed Central

Bellur, K.; Médici, E. F.; Kulshreshtha, M.; Konduru, V.; Tyrewala, D.; Tamilarasan, A.; McQuillen, J.; Leao, J.; Hussey, D. S.; Jacobson, D. L.; Scherschligt, J.; Hermanson, J. C.; Choi, C. K.; Allen, J. S.

2016-01-01

Passive and active technologies have been used to control propellant boil-off, but the current state of understanding of cryogenic evaporation and condensation in microgravity is insufficient for designing large cryogenic depots critical to the long-term space exploration missions. One of the key factors limiting the ability to design such systems is the uncertainty in the accommodation coefficients (evaporation and condensation), which are inputs for kinetic modeling of phase change. A novel, combined experimental and computational approach is being used to determine the accommodation coefficients for liquid hydrogen and liquid methane. The experimental effort utilizes the Neutron Imaging Facility located at the National Institute of Standards and Technology (NIST) in Gaithersburg, Maryland to image evaporation and condensation of hydrogenated propellants inside of metallic containers. The computational effort includes numerical solution of a model for phase change in the contact line and thin film regions as well as an CFD effort for determining the appropriate thermal boundary conditions for the numerical solution of the evaporating and condensing liquid. Using all three methods, there is the possibility of extracting the accommodation coefficients from the experimental observations. The experiments are the first known observation of a liquid hydrogen menisci condensing and evaporating inside aluminum and stainless steel cylinders. The experimental technique, complimentary computational thermal model and meniscus shape determination are reported. The computational thermal model has been shown to accurately track the transient thermal response of the test cells. The meniscus shape determination suggests the presence of a finite contact angle, albeit very small, between liquid hydrogen and aluminum oxide. PMID:28154426

Turbulence Measurements and Computations for the Predication of Broadband Noise in High Bypass Ratio Fans

NASA Technical Reports Server (NTRS)

Devenport, William J.; Ragab, Saad A.

2000-01-01

Work was performed under this grant with a view to providing the experimental and computational results needed to improve the prediction of broadband stator noise in large bypass ratio aircraft engines. The central hypothesis of our study was that a large fraction of this noise was generated by the fan tip leakage vortices. More specifically, that these vortices are a significant component of the fan wake turbulence and they contain turbulent eddies of a type that can produce significant broadband noise. To test this hypothesis we originally proposed experimental work and computations with the following objectives: (1) to build a large scale two-dimensional cascade with a tip gap and a stationary endwall that, as far as possible, simulates the fan tip geometry, (2) to build a moving endwall for use with the large scale cascade, (3) to measure, in detail, the turbulence structure and spectrum generated by the blade wake and tip leakage vortex, for both endwall configurations, (4) to use the CFD to compute the flow and turbulence distributions for both the experimental configurations and the ADP fan, (5) to provide the experimental and CFD results for the cascades and the physical understanding gained from their study as a basis for improving the broadband noise prediction method. In large part these objectives have been achieved. The most important achievements and findings of our experimental and computational efforts are summarized below. The bibliography at the end of this report includes a list of all publications produced to date under this project. Note that this list is necessarily incomplete the task of publication (particularly in journal papers) continues.

Deep learning with coherent nanophotonic circuits

NASA Astrophysics Data System (ADS)

Shen, Yichen; Harris, Nicholas C.; Skirlo, Scott; Prabhu, Mihika; Baehr-Jones, Tom; Hochberg, Michael; Sun, Xin; Zhao, Shijie; Larochelle, Hugo; Englund, Dirk; Soljačić, Marin

2017-07-01

Artificial neural networks are computational network models inspired by signal processing in the brain. These models have dramatically improved performance for many machine-learning tasks, including speech and image recognition. However, today's computing hardware is inefficient at implementing neural networks, in large part because much of it was designed for von Neumann computing schemes. Significant effort has been made towards developing electronic architectures tuned to implement artificial neural networks that exhibit improved computational speed and accuracy. Here, we propose a new architecture for a fully optical neural network that, in principle, could offer an enhancement in computational speed and power efficiency over state-of-the-art electronics for conventional inference tasks. We experimentally demonstrate the essential part of the concept using a programmable nanophotonic processor featuring a cascaded array of 56 programmable Mach-Zehnder interferometers in a silicon photonic integrated circuit and show its utility for vowel recognition.

Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies

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

Green, Martin L.; Choi, C. L.; Hattrick-Simpers, J. R.

The Materials Genome Initiative, a national effort to introduce new materials into the market faster and at lower cost, has made significant progress in computational simulation and modeling of materials. To build on this progress, a large amount of experimental data for validating these models, and informing more sophisticated ones, will be required. High-throughput experimentation generates large volumes of experimental data using combinatorial materials synthesis and rapid measurement techniques, making it an ideal experimental complement to bring the Materials Genome Initiative vision to fruition. This paper reviews the state-of-the-art results, opportunities, and challenges in high-throughput experimentation for materials design. Asmore » a result, a major conclusion is that an effort to deploy a federated network of high-throughput experimental (synthesis and characterization) tools, which are integrated with a modern materials data infrastructure, is needed.« less

Ontology-based tools to expedite predictive model construction.

PubMed

Haug, Peter; Holmen, John; Wu, Xinzi; Mynam, Kumar; Ebert, Matthew; Ferraro, Jeffrey

2014-01-01

Large amounts of medical data are collected electronically during the course of caring for patients using modern medical information systems. This data presents an opportunity to develop clinically useful tools through data mining and observational research studies. However, the work necessary to make sense of this data and to integrate it into a research initiative can require substantial effort from medical experts as well as from experts in medical terminology, data extraction, and data analysis. This slows the process of medical research. To reduce the effort required for the construction of computable, diagnostic predictive models, we have developed a system that hybridizes a medical ontology with a large clinical data warehouse. Here we describe components of this system designed to automate the development of preliminary diagnostic models and to provide visual clues that can assist the researcher in planning for further analysis of the data behind these models.

Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies

DOE PAGES

Green, Martin L.; Choi, C. L.; Hattrick-Simpers, J. R.; ...

2017-03-28

The Materials Genome Initiative, a national effort to introduce new materials into the market faster and at lower cost, has made significant progress in computational simulation and modeling of materials. To build on this progress, a large amount of experimental data for validating these models, and informing more sophisticated ones, will be required. High-throughput experimentation generates large volumes of experimental data using combinatorial materials synthesis and rapid measurement techniques, making it an ideal experimental complement to bring the Materials Genome Initiative vision to fruition. This paper reviews the state-of-the-art results, opportunities, and challenges in high-throughput experimentation for materials design. Asmore » a result, a major conclusion is that an effort to deploy a federated network of high-throughput experimental (synthesis and characterization) tools, which are integrated with a modern materials data infrastructure, is needed.« less

Workshop report on large-scale matrix diagonalization methods in chemistry theory institute

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

Bischof, C.H.; Shepard, R.L.; Huss-Lederman, S.

The Large-Scale Matrix Diagonalization Methods in Chemistry theory institute brought together 41 computational chemists and numerical analysts. The goal was to understand the needs of the computational chemistry community in problems that utilize matrix diagonalization techniques. This was accomplished by reviewing the current state of the art and looking toward future directions in matrix diagonalization techniques. This institute occurred about 20 years after a related meeting of similar size. During those 20 years the Davidson method continued to dominate the problem of finding a few extremal eigenvalues for many computational chemistry problems. Work on non-diagonally dominant and non-Hermitian problems asmore » well as parallel computing has also brought new methods to bear. The changes and similarities in problems and methods over the past two decades offered an interesting viewpoint for the success in this area. One important area covered by the talks was overviews of the source and nature of the chemistry problems. The numerical analysts were uniformly grateful for the efforts to convey a better understanding of the problems and issues faced in computational chemistry. An important outcome was an understanding of the wide range of eigenproblems encountered in computational chemistry. The workshop covered problems involving self- consistent-field (SCF), configuration interaction (CI), intramolecular vibrational relaxation (IVR), and scattering problems. In atomic structure calculations using the Hartree-Fock method (SCF), the symmetric matrices can range from order hundreds to thousands. These matrices often include large clusters of eigenvalues which can be as much as 25% of the spectrum. However, if Cl methods are also used, the matrix size can be between 10{sup 4} and 10{sup 9} where only one or a few extremal eigenvalues and eigenvectors are needed. Working with very large matrices has lead to the development of« less

Computing Properties of Hadrons, Nuclei and Nuclear Matter from Quantum Chromodynamics

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

Savage, Martin J.

This project was part of a coordinated software development effort which the nuclear physics lattice QCD community pursues in order to ensure that lattice calculations can make optimal use of present, and forthcoming leadership-class and dedicated hardware, including those of the national laboratories, and prepares for the exploitation of future computational resources in the exascale era. The UW team improved and extended software libraries used in lattice QCD calculations related to multi-nucleon systems, enhanced production running codes related to load balancing multi-nucleon production on large-scale computing platforms, and developed SQLite (addressable database) interfaces to efficiently archive and analyze multi-nucleon datamore » and developed a Mathematica interface for the SQLite databases.« less

Introduction

NASA Astrophysics Data System (ADS)

Zhao, Ben; Garbacki, Paweł; Gkantsidis, Christos; Iamnitchi, Adriana; Voulgaris, Spyros

After a decade of intensive investigation, peer-to-peer computing has established itself as an accepted research eld in the general area of distributed systems. Peer-to- peer computing can be seen as the democratization of computing over throwing traditional hierarchical designs favored in client-server systems largely brought about by last-mile network improvements which have made individual PCs rst-class citizens in the network community. Much of the early focus in peer-to-peer systems was on best-effort le sharing applications. In recent years, however, research has focused on peer-to-peer systems that provide operational properties and functionality similar to those shown by more traditional distributed systems. These properties include stronger consistency, reliability, and security guarantees suitable to supporting traditional applications such as databases.

LaRC local area networks to support distributed computing

NASA Technical Reports Server (NTRS)

Riddle, E. P.

1984-01-01

The Langley Research Center's (LaRC) Local Area Network (LAN) effort is discussed. LaRC initiated the development of a LAN to support a growing distributed computing environment at the Center. The purpose of the network is to provide an improved capability (over inteactive and RJE terminal access) for sharing multivendor computer resources. Specifically, the network will provide a data highway for the transfer of files between mainframe computers, minicomputers, work stations, and personal computers. An important influence on the overall network design was the vital need of LaRC researchers to efficiently utilize the large CDC mainframe computers in the central scientific computing facility. Although there was a steady migration from a centralized to a distributed computing environment at LaRC in recent years, the work load on the central resources increased. Major emphasis in the network design was on communication with the central resources within the distributed environment. The network to be implemented will allow researchers to utilize the central resources, distributed minicomputers, work stations, and personal computers to obtain the proper level of computing power to efficiently perform their jobs.

ISCB Ebola Award for Important Future Research on the Computational Biology of Ebola Virus

PubMed Central

Karp, Peter D.; Berger, Bonnie; Kovats, Diane; Lengauer, Thomas; Linial, Michal; Sabeti, Pardis; Hide, Winston; Rost, Burkhard

2015-01-01

Speed is of the essence in combating Ebola; thus, computational approaches should form a significant component of Ebola research. As for the development of any modern drug, computational biology is uniquely positioned to contribute through comparative analysis of the genome sequences of Ebola strains as well as 3-D protein modeling. Other computational approaches to Ebola may include large-scale docking studies of Ebola proteins with human proteins and with small-molecule libraries, computational modeling of the spread of the virus, computational mining of the Ebola literature, and creation of a curated Ebola database. Taken together, such computational efforts could significantly accelerate traditional scientific approaches. In recognition of the need for important and immediate solutions from the field of computational biology against Ebola, the International Society for Computational Biology (ISCB) announces a prize for an important computational advance in fighting the Ebola virus. ISCB will confer the ISCB Fight against Ebola Award, along with a prize of US$2,000, at its July 2016 annual meeting (ISCB Intelligent Systems for Molecular Biology (ISMB) 2016, Orlando, Florida). PMID:26097686

ISCB Ebola Award for Important Future Research on the Computational Biology of Ebola Virus.

PubMed

Karp, Peter D; Berger, Bonnie; Kovats, Diane; Lengauer, Thomas; Linial, Michal; Sabeti, Pardis; Hide, Winston; Rost, Burkhard

2015-01-01

Speed is of the essence in combating Ebola; thus, computational approaches should form a significant component of Ebola research. As for the development of any modern drug, computational biology is uniquely positioned to contribute through comparative analysis of the genome sequences of Ebola strains as well as 3-D protein modeling. Other computational approaches to Ebola may include large-scale docking studies of Ebola proteins with human proteins and with small-molecule libraries, computational modeling of the spread of the virus, computational mining of the Ebola literature, and creation of a curated Ebola database. Taken together, such computational efforts could significantly accelerate traditional scientific approaches. In recognition of the need for important and immediate solutions from the field of computational biology against Ebola, the International Society for Computational Biology (ISCB) announces a prize for an important computational advance in fighting the Ebola virus. ISCB will confer the ISCB Fight against Ebola Award, along with a prize of US$2,000, at its July 2016 annual meeting (ISCB Intelligent Systems for Molecular Biology (ISMB) 2016, Orlando, Florida).

Unsteady Three-Dimensional Simulation of a Shear Coaxial GO2/GH2 Rocket Injector with RANS and Hybrid-RAN-LES/DES Using Flamelet Models

NASA Technical Reports Server (NTRS)

Westra, Doug G.; West, Jeffrey S.; Richardson, Brian R.

2015-01-01

Historically, the analysis and design of liquid rocket engines (LREs) has relied on full-scale testing and one-dimensional empirical tools. The testing is extremely expensive and the one-dimensional tools are not designed to capture the highly complex, and multi-dimensional features that are inherent to LREs. Recent advances in computational fluid dynamics (CFD) tools have made it possible to predict liquid rocket engine performance, stability, to assess the effect of complex flow features, and to evaluate injector-driven thermal environments, to mitigate the cost of testing. Extensive efforts to verify and validate these CFD tools have been conducted, to provide confidence for using them during the design cycle. Previous validation efforts have documented comparisons of predicted heat flux thermal environments with test data for a single element gaseous oxygen (GO2) and gaseous hydrogen (GH2) injector. The most notable validation effort was a comprehensive validation effort conducted by Tucker et al. [1], in which a number of different groups modeled a GO2/GH2 single element configuration by Pal et al [2]. The tools used for this validation comparison employed a range of algorithms, from both steady and unsteady Reynolds Averaged Navier-Stokes (U/RANS) calculations, large-eddy simulations (LES), detached eddy simulations (DES), and various combinations. A more recent effort by Thakur et al. [3] focused on using a state-of-the-art CFD simulation tool, Loci/STREAM, on a two-dimensional grid. Loci/STREAM was chosen because it has a unique, very efficient flamelet parameterization of combustion reactions that are too computationally expensive to simulate with conventional finite-rate chemistry calculations. The current effort focuses on further advancement of validation efforts, again using the Loci/STREAM tool with the flamelet parameterization, but this time with a three-dimensional grid. Comparisons to the Pal et al. heat flux data will be made for both RANS and Hybrid RANSLES/ Detached Eddy simulations (DES). Computation costs will be reported, along with comparison of accuracy and cost to much less expensive two-dimensional RANS simulations of the same geometry.

Numerical simulation of helicopter engine plume in forward flight

NASA Technical Reports Server (NTRS)

Dimanlig, Arsenio C. B.; Vandam, Cornelis P.; Duque, Earl P. N.

1994-01-01

Flowfields around helicopters contain complex flow features such as large separated flow regions, vortices, shear layers, blown and suction surfaces and an inherently unsteady flow imposed by the rotor system. Another complicated feature of helicopters is their infrared signature. Typically, the aircraft's exhaust plume interacts with the rotor downwash, the fuselage's complicated flowfield, and the fuselage itself giving each aircraft a unique IR signature at given flight conditions. The goal of this project was to compute the flow about a realistic helicopter fuselage including the interaction of the engine air intakes and exhaust plume. The computations solve the Think-Layer Navier Stokes equations using overset type grids and in particular use the OVERFLOW code by Buning of NASA Ames. During this three month effort, an existing grid system of the Comanche Helicopter was to be modified to include the engine inlet and the hot engine exhaust. The engine exhaust was to be modeled as hot air exhaust. However, considerable changes in the fuselage geometry required a complete regriding of the surface and volume grids. The engine plume computations have been delayed to future efforts. The results of the current work consists of a complete regeneration of the surface and volume grids of the most recent Comanche fuselage along with a flowfield computation.

Towards data warehousing and mining of protein unfolding simulation data.

PubMed

Berrar, Daniel; Stahl, Frederic; Silva, Candida; Rodrigues, J Rui; Brito, Rui M M; Dubitzky, Werner

2005-10-01

The prediction of protein structure and the precise understanding of protein folding and unfolding processes remains one of the greatest challenges in structural biology and bioinformatics. Computer simulations based on molecular dynamics (MD) are at the forefront of the effort to gain a deeper understanding of these complex processes. Currently, these MD simulations are usually on the order of tens of nanoseconds, generate a large amount of conformational data and are computationally expensive. More and more groups run such simulations and generate a myriad of data, which raises new challenges in managing and analyzing these data. Because the vast range of proteins researchers want to study and simulate, the computational effort needed to generate data, the large data volumes involved, and the different types of analyses scientists need to perform, it is desirable to provide a public repository allowing researchers to pool and share protein unfolding data. To adequately organize, manage, and analyze the data generated by unfolding simulation studies, we designed a data warehouse system that is embedded in a grid environment to facilitate the seamless sharing of available computer resources and thus enable many groups to share complex molecular dynamics simulations on a more regular basis. To gain insight into the conformational fluctuations and stability of the monomeric forms of the amyloidogenic protein transthyretin (TTR), molecular dynamics unfolding simulations of the monomer of human TTR have been conducted. Trajectory data and meta-data of the wild-type (WT) protein and the highly amyloidogenic variant L55P-TTR represent the test case for the data warehouse. Web and grid services, especially pre-defined data mining services that can run on or 'near' the data repository of the data warehouse, are likely to play a pivotal role in the analysis of molecular dynamics unfolding data.

Changing computing paradigms towards power efficiency.

PubMed

Klavík, Pavel; Malossi, A Cristiano I; Bekas, Costas; Curioni, Alessandro

2014-06-28

Power awareness is fast becoming immensely important in computing, ranging from the traditional high-performance computing applications to the new generation of data centric workloads. In this work, we describe our efforts towards a power-efficient computing paradigm that combines low- and high-precision arithmetic. We showcase our ideas for the widely used kernel of solving systems of linear equations that finds numerous applications in scientific and engineering disciplines as well as in large-scale data analytics, statistics and machine learning. Towards this goal, we developed tools for the seamless power profiling of applications at a fine-grain level. In addition, we verify here previous work on post-FLOPS/W metrics and show that these can shed much more light in the power/energy profile of important applications. © 2014 The Author(s) Published by the Royal Society. All rights reserved.

An Analysis of Cloud Computing with Amazon Web Services for the Atmospheric Science Data Center

NASA Astrophysics Data System (ADS)

Gleason, J. L.; Little, M. M.

2013-12-01

NASA science and engineering efforts rely heavily on compute and data handling systems. The nature of NASA science data is such that it is not restricted to NASA users, instead it is widely shared across a globally distributed user community including scientists, educators, policy decision makers, and the public. Therefore NASA science computing is a candidate use case for cloud computing where compute resources are outsourced to an external vendor. Amazon Web Services (AWS) is a commercial cloud computing service developed to use excess computing capacity at Amazon, and potentially provides an alternative to costly and potentially underutilized dedicated acquisitions whenever NASA scientists or engineers require additional data processing. AWS desires to provide a simplified avenue for NASA scientists and researchers to share large, complex data sets with external partners and the public. AWS has been extensively used by JPL for a wide range of computing needs and was previously tested on a NASA Agency basis during the Nebula testing program. Its ability to support the Langley Science Directorate needs to be evaluated by integrating it with real world operational needs across NASA and the associated maturity that would come with that. The strengths and weaknesses of this architecture and its ability to support general science and engineering applications has been demonstrated during the previous testing. The Langley Office of the Chief Information Officer in partnership with the Atmospheric Sciences Data Center (ASDC) has established a pilot business interface to utilize AWS cloud computing resources on a organization and project level pay per use model. This poster discusses an effort to evaluate the feasibility of the pilot business interface from a project level perspective by specifically using a processing scenario involving the Clouds and Earth's Radiant Energy System (CERES) project.

Inferring cortical function in the mouse visual system through large-scale systems neuroscience.

PubMed

Hawrylycz, Michael; Anastassiou, Costas; Arkhipov, Anton; Berg, Jim; Buice, Michael; Cain, Nicholas; Gouwens, Nathan W; Gratiy, Sergey; Iyer, Ramakrishnan; Lee, Jung Hoon; Mihalas, Stefan; Mitelut, Catalin; Olsen, Shawn; Reid, R Clay; Teeter, Corinne; de Vries, Saskia; Waters, Jack; Zeng, Hongkui; Koch, Christof

2016-07-05

The scientific mission of the Project MindScope is to understand neocortex, the part of the mammalian brain that gives rise to perception, memory, intelligence, and consciousness. We seek to quantitatively evaluate the hypothesis that neocortex is a relatively homogeneous tissue, with smaller functional modules that perform a common computational function replicated across regions. We here focus on the mouse as a mammalian model organism with genetics, physiology, and behavior that can be readily studied and manipulated in the laboratory. We seek to describe the operation of cortical circuitry at the computational level by comprehensively cataloging and characterizing its cellular building blocks along with their dynamics and their cell type-specific connectivities. The project is also building large-scale experimental platforms (i.e., brain observatories) to record the activity of large populations of cortical neurons in behaving mice subject to visual stimuli. A primary goal is to understand the series of operations from visual input in the retina to behavior by observing and modeling the physical transformations of signals in the corticothalamic system. We here focus on the contribution that computer modeling and theory make to this long-term effort.

SciDAC-3: Searching for Physics Beyond the Standard Model, University of Arizona component, Year 2 progress report

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

Toussaint, Doug

2014-03-21

The Arizona component of the SciDAC-3 Lattice Gauge Theory program consisted of partial support for a postdoctoral position. In the original budget this covered three fourths of a postdoc, but the University of Arizona changed its ERE rate for postdoctoral positions from 4.3% to 21%, so the support level was closer to two-thirds of a postdoc. The grant covered the work of postdoc Thomas Primer. Dr. Primer's first task was an urgent one, although it was not forseen in our proposed work. It turned out that on the large lattices used in some of our current computations the gauge fixingmore » code was not working as expected, and this revealed itself in inconsistent results in the correlators needed to compute the semileptonic form factors for K and D decays. Dr. Primer participated in the effort to understand this problem and to modify our codes to deal with the large lattices we are now generating (as large as 144 3 x 288). Corrected code was incorporated in our standard codes, and workarounds that allow us to use the correlators already computed with the unexpected gauge fixing were been implemented.« less

Using large-scale genome variation cohorts to decipher the molecular mechanism of cancer.

PubMed

Habermann, Nina; Mardin, Balca R; Yakneen, Sergei; Korbel, Jan O

2016-01-01

Characterizing genomic structural variations (SVs) in the human genome remains challenging, and there is a growing interest to understand somatic SVs occurring in cancer, a disease of the genome. A havoc-causing SV process known as chromothripsis scars the genome when localized chromosome shattering and repair occur in a one-off catastrophe. Recent efforts led to the development of a set of conceptual criteria for the inference of chromothripsis events in cancer genomes and to the development of experimental model systems for studying this striking DNA alteration process in vitro. We discuss these approaches, and additionally touch upon current "Big Data" efforts that employ hybrid cloud computing to enable studies of numerous cancer genomes in an effort to search for commonalities and differences in molecular DNA alteration processes in cancer. Copyright © 2016. Published by Elsevier SAS.

DEM Based Modeling: Grid or TIN? The Answer Depends

NASA Astrophysics Data System (ADS)

Ogden, F. L.; Moreno, H. A.

2015-12-01

The availability of petascale supercomputing power has enabled process-based hydrological simulations on large watersheds and two-way coupling with mesoscale atmospheric models. Of course with increasing watershed scale come corresponding increases in watershed complexity, including wide ranging water management infrastructure and objectives, and ever increasing demands for forcing data. Simulations of large watersheds using grid-based models apply a fixed resolution over the entire watershed. In large watersheds, this means an enormous number of grids, or coarsening of the grid resolution to reduce memory requirements. One alternative to grid-based methods is the triangular irregular network (TIN) approach. TINs provide the flexibility of variable resolution, which allows optimization of computational resources by providing high resolution where necessary and low resolution elsewhere. TINs also increase required effort in model setup, parameter estimation, and coupling with forcing data which are often gridded. This presentation discusses the costs and benefits of the use of TINs compared to grid-based methods, in the context of large watershed simulations within the traditional gridded WRF-HYDRO framework and the new TIN-based ADHydro high performance computing watershed simulator.

Weather Radar Studies

DTIC Science & Technology

1988-03-31

radar operation and data - collection activities, a large data -analysis effort has been under way in support of automatic wind-shear detection algorithm ...REDUCTION AND ALGORITHM DEVELOPMENT 49 A. General-Purpose Software 49 B. Concurrent Computer Systems 49 C. Sun Workstations 51 D. Radar Data Analysis 52...1. Algorithm Verification 52 2. Other Studies 53 3. Translations 54 4. Outside Distributions 55 E. Mesonet/LLWAS Data Analysis 55 1. 1985 Data 55 2

Irregular Applications: Architectures & Algorithms

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

Feo, John T.; Villa, Oreste; Tumeo, Antonino

Irregular applications are characterized by irregular data structures, control and communication patterns. Novel irregular high performance applications which deal with large data sets and require have recently appeared. Unfortunately, current high performance systems and software infrastructures executes irregular algorithms poorly. Only coordinated efforts by end user, area specialists and computer scientists that consider both the architecture and the software stack may be able to provide solutions to the challenges of modern irregular applications.

Montecarlo Simulations for a Lep Experiment with Unix Workstation Clusters

NASA Astrophysics Data System (ADS)

Bonesini, M.; Calegari, A.; Rossi, P.; Rossi, V.

Modular systems of RISC CPU based computers have been implemented for large productions of Montecarlo simulated events for the DELPHI experiment at CERN. From a pilot system based on DEC 5000 CPU’s, a full size system based on a CONVEX C3820 UNIX supercomputer and a cluster of HP 735 workstations has been put into operation as a joint effort between INFN Milano and CILEA.

Integrated structure/control design - Present methodology and future opportunities

NASA Technical Reports Server (NTRS)

Weisshaar, T. A.; Newsom, J. R.; Zeiler, T. A.; Gilbert, M. G.

1986-01-01

Attention is given to current methodology applied to the integration of the optimal design process for structures and controls. Multilevel linear decomposition techniques proved to be most effective in organizing the computational efforts necessary for ISCD (integrated structures and control design) tasks. With the development of large orbiting space structures and actively controlled, high performance aircraft, there will be more situations in which this concept can be applied.

Reliability issues in active control of large flexible space structures

NASA Technical Reports Server (NTRS)

Vandervelde, W. E.

1986-01-01

Efforts in this reporting period were centered on four research tasks: design of failure detection filters for robust performance in the presence of modeling errors, design of generalized parity relations for robust performance in the presence of modeling errors, design of failure sensitive observers using the geometric system theory of Wonham, and computational techniques for evaluation of the performance of control systems with fault tolerance and redundancy management

Corporate funding and ideological polarization about climate change

PubMed Central

Farrell, Justin

2016-01-01

Drawing on large-scale computational data and methods, this research demonstrates how polarization efforts are influenced by a patterned network of political and financial actors. These dynamics, which have been notoriously difficult to quantify, are illustrated here with a computational analysis of climate change politics in the United States. The comprehensive data include all individual and organizational actors in the climate change countermovement (164 organizations), as well as all written and verbal texts produced by this network between 1993–2013 (40,785 texts, more than 39 million words). Two main findings emerge. First, that organizations with corporate funding were more likely to have written and disseminated texts meant to polarize the climate change issue. Second, and more importantly, that corporate funding influences the actual thematic content of these polarization efforts, and the discursive prevalence of that thematic content over time. These findings provide new, and comprehensive, confirmation of dynamics long thought to be at the root of climate change politics and discourse. Beyond the specifics of climate change, this paper has important implications for understanding ideological polarization more generally, and the increasing role of private funding in determining why certain polarizing themes are created and amplified. Lastly, the paper suggests that future studies build on the novel approach taken here that integrates large-scale textual analysis with social networks. PMID:26598653

Corporate funding and ideological polarization about climate change.

PubMed

Farrell, Justin

2016-01-05

Drawing on large-scale computational data and methods, this research demonstrates how polarization efforts are influenced by a patterned network of political and financial actors. These dynamics, which have been notoriously difficult to quantify, are illustrated here with a computational analysis of climate change politics in the United States. The comprehensive data include all individual and organizational actors in the climate change countermovement (164 organizations), as well as all written and verbal texts produced by this network between 1993-2013 (40,785 texts, more than 39 million words). Two main findings emerge. First, that organizations with corporate funding were more likely to have written and disseminated texts meant to polarize the climate change issue. Second, and more importantly, that corporate funding influences the actual thematic content of these polarization efforts, and the discursive prevalence of that thematic content over time. These findings provide new, and comprehensive, confirmation of dynamics long thought to be at the root of climate change politics and discourse. Beyond the specifics of climate change, this paper has important implications for understanding ideological polarization more generally, and the increasing role of private funding in determining why certain polarizing themes are created and amplified. Lastly, the paper suggests that future studies build on the novel approach taken here that integrates large-scale textual analysis with social networks.

Chapter 13. Exploring Use of the Reserved Core

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

Holmen, John; Humphrey, Alan; Berzins, Martin

2015-07-29

In this chapter, we illustrate benefits of thinking in terms of thread management techniques when using a centralized scheduler model along with interoperability of MPI and PThread. This is facilitated through an exploration of thread placement strategies for an algorithm modeling radiative heat transfer with special attention to the 61st core. This algorithm plays a key role within the Uintah Computational Framework (UCF) and current efforts taking place at the University of Utah to model next-generation, large-scale clean coal boilers. In such simulations, this algorithm models the dominant form of heat transfer and consumes a large portion of compute time.more » Exemplified by a real-world example, this chapter presents our early efforts in porting a key portion of a scalability-centric codebase to the Intel Xeon Phi coprocessor. Specifically, this chapter presents results from our experiments profiling the native execution of a reverse Monte-Carlo ray tracing-based radiation model on a single coprocessor. These results demonstrate that our fastest run configurations utilized the 61st core and that performance was not profoundly impacted when explicitly oversubscribing the coprocessor operating system thread. Additionally, this chapter presents a portion of radiation model source code, a MIC-centric UCF cross-compilation example, and less conventional thread management technique for developers utilizing the PThreads threading model.« less

Current state and future direction of computer systems at NASA Langley Research Center

NASA Technical Reports Server (NTRS)

Rogers, James L. (Editor); Tucker, Jerry H. (Editor)

1992-01-01

Computer systems have advanced at a rate unmatched by any other area of technology. As performance has dramatically increased there has been an equally dramatic reduction in cost. This constant cost performance improvement has precipitated the pervasiveness of computer systems into virtually all areas of technology. This improvement is due primarily to advances in microelectronics. Most people are now convinced that the new generation of supercomputers will be built using a large number (possibly thousands) of high performance microprocessors. Although the spectacular improvements in computer systems have come about because of these hardware advances, there has also been a steady improvement in software techniques. In an effort to understand how these hardware and software advances will effect research at NASA LaRC, the Computer Systems Technical Committee drafted this white paper to examine the current state and possible future directions of computer systems at the Center. This paper discusses selected important areas of computer systems including real-time systems, embedded systems, high performance computing, distributed computing networks, data acquisition systems, artificial intelligence, and visualization.

Deployment of the OSIRIS EM-PIC code on the Intel Knights Landing architecture

NASA Astrophysics Data System (ADS)

Fonseca, Ricardo

2017-10-01

Electromagnetic particle-in-cell (EM-PIC) codes such as OSIRIS have found widespread use in modelling the highly nonlinear and kinetic processes that occur in several relevant plasma physics scenarios, ranging from astrophysical settings to high-intensity laser plasma interaction. Being computationally intensive, these codes require large scale HPC systems, and a continuous effort in adapting the algorithm to new hardware and computing paradigms. In this work, we report on our efforts on deploying the OSIRIS code on the new Intel Knights Landing (KNL) architecture. Unlike the previous generation (Knights Corner), these boards are standalone systems, and introduce several new features, include the new AVX-512 instructions and on-package MCDRAM. We will focus on the parallelization and vectorization strategies followed, as well as memory management, and present a detailed performance evaluation of code performance in comparison with the CPU code. This work was partially supported by Fundaçã para a Ciência e Tecnologia (FCT), Portugal, through Grant No. PTDC/FIS-PLA/2940/2014.

New approaches to structure-based discovery of dengue protease inhibitors.

PubMed

Tomlinson, S M; Malmstrom, R D; Watowich, S J

2009-06-01

Dengue virus (DENV), a member of the family Flaviviridae, presents a tremendous threat to global health since an estimated 2.5 billion people worldwide are at risk for epidemic transmission. DENV infections are primarily restricted to sub-tropical and tropical regions; however, there is concern that the virus will spread into new regions including the United States. There are no approved antiviral drugs or vaccines to combat dengue infection, although DENV vaccines have entered Phase 3 clinical trials. Drug discovery and development efforts against DENV and other viral pathogens must overcome specificity, efficacy, safety, and resistance challenges before the shortage of licensed drugs to treat viral infections can be relieved. Current drug discovery methods are largely inefficient and thus relatively ineffective at tackling the growing threat to public health presented by emerging and remerging viral pathogens. This review discusses current and newly implemented structure-based computational efforts to discover antivirals that target the DENV NS3 protease, although it is clear that these computational tools can be applied to most disease targets.

3DHZETRN: Inhomogeneous Geometry Issues

NASA Technical Reports Server (NTRS)

Wilson, John W.; Slaba, Tony C.; Badavi, Francis F.

2017-01-01

Historical methods for assessing radiation exposure inside complicated geometries for space applications were limited by computational constraints and lack of knowledge associated with nuclear processes occurring over a broad range of particles and energies. Various methods were developed and utilized to simplify geometric representations and enable coupling with simplified but efficient particle transport codes. Recent transport code development efforts, leading to 3DHZETRN, now enable such approximate methods to be carefully assessed to determine if past exposure analyses and validation efforts based on those approximate methods need to be revisited. In this work, historical methods of representing inhomogeneous spacecraft geometry for radiation protection analysis are first reviewed. Two inhomogeneous geometry cases, previously studied with 3DHZETRN and Monte Carlo codes, are considered with various levels of geometric approximation. Fluence, dose, and dose equivalent values are computed in all cases and compared. It is found that although these historical geometry approximations can induce large errors in neutron fluences up to 100 MeV, errors on dose and dose equivalent are modest (<10%) for the cases studied here.

Automated Performance Prediction of Message-Passing Parallel Programs

NASA Technical Reports Server (NTRS)

Block, Robert J.; Sarukkai, Sekhar; Mehra, Pankaj; Woodrow, Thomas S. (Technical Monitor)

1995-01-01

The increasing use of massively parallel supercomputers to solve large-scale scientific problems has generated a need for tools that can predict scalability trends of applications written for these machines. Much work has been done to create simple models that represent important characteristics of parallel programs, such as latency, network contention, and communication volume. But many of these methods still require substantial manual effort to represent an application in the model's format. The NIK toolkit described in this paper is the result of an on-going effort to automate the formation of analytic expressions of program execution time, with a minimum of programmer assistance. In this paper we demonstrate the feasibility of our approach, by extending previous work to detect and model communication patterns automatically, with and without overlapped computations. The predictions derived from these models agree, within reasonable limits, with execution times of programs measured on the Intel iPSC/860 and Paragon. Further, we demonstrate the use of MK in selecting optimal computational grain size and studying various scalability metrics.

Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions.

PubMed

Dixit, H; Lamoen, D; Partoens, B

2013-01-23

CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass.

Computational efficiency for the surface renewal method

NASA Astrophysics Data System (ADS)

Kelley, Jason; Higgins, Chad

2018-04-01

Measuring surface fluxes using the surface renewal (SR) method requires programmatic algorithms for tabulation, algebraic calculation, and data quality control. A number of different methods have been published describing automated calibration of SR parameters. Because the SR method utilizes high-frequency (10 Hz+) measurements, some steps in the flux calculation are computationally expensive, especially when automating SR to perform many iterations of these calculations. Several new algorithms were written that perform the required calculations more efficiently and rapidly, and that tested for sensitivity to length of flux averaging period, ability to measure over a large range of lag timescales, and overall computational efficiency. These algorithms utilize signal processing techniques and algebraic simplifications that demonstrate simple modifications that dramatically improve computational efficiency. The results here complement efforts by other authors to standardize a robust and accurate computational SR method. Increased speed of computation time grants flexibility to implementing the SR method, opening new avenues for SR to be used in research, for applied monitoring, and in novel field deployments.

Load Balancing Strategies for Multiphase Flows on Structured Grids

NASA Astrophysics Data System (ADS)

Olshefski, Kristopher; Owkes, Mark

2017-11-01

The computation time required to perform large simulations of complex systems is currently one of the leading bottlenecks of computational research. Parallelization allows multiple processing cores to perform calculations simultaneously and reduces computational times. However, load imbalances between processors waste computing resources as processors wait for others to complete imbalanced tasks. In multiphase flows, these imbalances arise due to the additional computational effort required at the gas-liquid interface. However, many current load balancing schemes are only designed for unstructured grid applications. The purpose of this research is to develop a load balancing strategy while maintaining the simplicity of a structured grid. Several approaches are investigated including brute force oversubscription, node oversubscription through Message Passing Interface (MPI) commands, and shared memory load balancing using OpenMP. Each of these strategies are tested with a simple one-dimensional model prior to implementation into the three-dimensional NGA code. Current results show load balancing will reduce computational time by at least 30%.

Use of Massive Parallel Computing Libraries in the Context of Global Gravity Field Determination from Satellite Data

NASA Astrophysics Data System (ADS)

Brockmann, J. M.; Schuh, W.-D.

2011-07-01

The estimation of the global Earth's gravity field parametrized as a finite spherical harmonic series is computationally demanding. The computational effort depends on the one hand on the maximal resolution of the spherical harmonic expansion (i.e. the number of parameters to be estimated) and on the other hand on the number of observations (which are several millions for e.g. observations from the GOCE satellite missions). To circumvent these restrictions, a massive parallel software based on high-performance computing (HPC) libraries as ScaLAPACK, PBLAS and BLACS was designed in the context of GOCE HPF WP6000 and the GOCO consortium. A prerequisite for the use of these libraries is that all matrices are block-cyclic distributed on a processor grid comprised by a large number of (distributed memory) computers. Using this set of standard HPC libraries has the benefit that once the matrices are distributed across the computer cluster, a huge set of efficient and highly scalable linear algebra operations can be used.

Computational crystallization.

PubMed

Altan, Irem; Charbonneau, Patrick; Snell, Edward H

2016-07-15

Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one of trial and error. In this article, efforts in the field are discussed together with a theoretical underpinning using a solubility phase diagram. Prior knowledge has been used to develop tools that computationally predict the crystallization outcome and define mutational approaches that enhance the likelihood of crystallization. For the most part these tools are based on binary outcomes (crystal or no crystal), and the full information contained in an assembly of crystallization screening experiments is lost. The potential of this additional information is illustrated by examples where new biological knowledge can be obtained and where a target can be sub-categorized to predict which class of reagents provides the crystallization driving force. Computational analysis of crystallization requires complete and correctly formatted data. While massive crystallization screening efforts are under way, the data available from many of these studies are sparse. The potential for this data and the steps needed to realize this potential are discussed. Copyright © 2016 Elsevier Inc. All rights reserved.

Combining Thermal And Structural Analyses

NASA Technical Reports Server (NTRS)

Winegar, Steven R.

1990-01-01

Computer code makes programs compatible so stresses and deformations calculated. Paper describes computer code combining thermal analysis with structural analysis. Called SNIP (for SINDA-NASTRAN Interfacing Program), code provides interface between finite-difference thermal model of system and finite-element structural model when no node-to-element correlation between models. Eliminates much manual work in converting temperature results of SINDA (Systems Improved Numerical Differencing Analyzer) program into thermal loads for NASTRAN (NASA Structural Analysis) program. Used to analyze concentrating reflectors for solar generation of electric power. Large thermal and structural models needed to predict distortion of surface shapes, and SNIP saves considerable time and effort in combining models.

Building the interspace: Digital library infrastructure for a University Engineering Community

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

Schatz, B.

A large-scale digital library is being constructed and evaluated at the University of Illinois, with the goal of bringing professional search and display to Internet information services. A testbed planned to grow to 10K documents and 100K users is being constructed in the Grainger Engineering Library Information Center, as a joint effort of the University Library and the National Center for Supercomputing Applications (NCSA), with evaluation and research by the Graduate School of Library and Information Science and the Department of Computer Science. The electronic collection will be articles from engineering and science journals and magazines, obtained directly from publishersmore » in SGML format and displayed containing all text, figures, tables, and equations. The publisher partners include IEEE Computer Society, AIAA (Aerospace Engineering), American Physical Society, and Wiley & Sons. The software will be based upon NCSA Mosaic as a network engine connected to commercial SGML displayers and full-text searchers. The users will include faculty/students across the midwestern universities in the Big Ten, with evaluations via interviews, surveys, and transaction logs. Concurrently, research into scaling the testbed is being conducted. This includes efforts in computer science, information science, library science, and information systems. These efforts will evaluate different semantic retrieval technologies, including automatic thesaurus and subject classification graphs. New architectures will be designed and implemented for a next generation digital library infrastructure, the Interspace, which supports interaction with information spread across information spaces within the Net.« less

Robotic tape library system level testing at NSA: Present and planned

NASA Technical Reports Server (NTRS)

Shields, Michael F.

1994-01-01

In the present of declining Defense budgets, increased pressure has been placed on the DOD to utilize Commercial Off the Shelf (COTS) solutions to incrementally solve a wide variety of our computer processing requirements. With the rapid growth in processing power, significant expansion of high performance networking, and the increased complexity of applications data sets, the requirement for high performance, large capacity, reliable and secure, and most of all affordable robotic tape storage libraries has greatly increased. Additionally, the migration to a heterogeneous, distributed computing environment has further complicated the problem. With today's open system compute servers approaching yesterday's supercomputer capabilities, the need for affordable, reliable secure Mass Storage Systems (MSS) has taken on an ever increasing importance to our processing center's ability to satisfy operational mission requirements. To that end, NSA has established an in-house capability to acquire, test, and evaluate COTS products. Its goal is to qualify a set of COTS MSS libraries, thereby achieving a modicum of standardization for robotic tape libraries which can satisfy our low, medium, and high performance file and volume serving requirements. In addition, NSA has established relations with other Government Agencies to complete this in-house effort and to maximize our research, testing, and evaluation work. While the preponderance of the effort is focused at the high end of the storage ladder, considerable effort will be extended this year and next at the server class or mid range storage systems.

Exact parallel algorithms for some members of the traveling salesman problem family

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

Pekny, J.F.

1989-01-01

The traveling salesman problem and its many generalizations comprise one of the best known combinatorial optimization problem families. Most members of the family are NP-complete problems so that exact algorithms require an unpredictable and sometimes large computational effort. Parallel computers offer hope for providing the power required to meet these demands. A major barrier to applying parallel computers is the lack of parallel algorithms. The contributions presented in this thesis center around new exact parallel algorithms for the asymmetric traveling salesman problem (ATSP), prize collecting traveling salesman problem (PCTSP), and resource constrained traveling salesman problem (RCTSP). The RCTSP is amore » particularly difficult member of the family since finding a feasible solution is an NP-complete problem. An exact sequential algorithm is also presented for the directed hamiltonian cycle problem (DHCP). The DHCP algorithm is superior to current heuristic approaches and represents the first exact method applicable to large graphs. Computational results presented for each of the algorithms demonstrates the effectiveness of combining efficient algorithms with parallel computing methods. Performance statistics are reported for randomly generated ATSPs with 7,500 cities, PCTSPs with 200 cities, RCTSPs with 200 cities, DHCPs with 3,500 vertices, and assignment problems of size 10,000. Sequential results were collected on a Sun 4/260 engineering workstation, while parallel results were collected using a 14 and 100 processor BBN Butterfly Plus computer. The computational results represent the largest instances ever solved to optimality on any type of computer.« less

Linear and passive silicon diodes, isolators, and logic gates

NASA Astrophysics Data System (ADS)

Li, Zhi-Yuan

2013-12-01

Silicon photonic integrated devices and circuits have offered a promising means to revolutionalize information processing and computing technologies. One important reason is that these devices are compatible with conventional complementary metal oxide semiconductor (CMOS) processing technology that overwhelms current microelectronics industry. Yet, the dream to build optical computers has yet to come without the breakthrough of several key elements including optical diodes, isolators, and logic gates with low power, high signal contrast, and large bandwidth. Photonic crystal has a great power to mold the flow of light in micrometer/nanometer scale and is a promising platform for optical integration. In this paper we present our recent efforts of design, fabrication, and characterization of ultracompact, linear, passive on-chip optical diodes, isolators and logic gates based on silicon two-dimensional photonic crystal slabs. Both simulation and experiment results show high performance of these novel designed devices. These linear and passive silicon devices have the unique properties of small fingerprint, low power request, large bandwidth, fast response speed, easy for fabrication, and being compatible with COMS technology. Further improving their performance would open up a road towards photonic logics and optical computing and help to construct nanophotonic on-chip processor architectures for future optical computers.

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

Computational Assessment of the Aerodynamic Performance of a Variable-Speed Power Turbine for Large Civil Tilt-Rotor Application

NASA Technical Reports Server (NTRS)

Welch, Gerard E.

2011-01-01

The main rotors of the NASA Large Civil Tilt-Rotor notional vehicle operate over a wide speed-range, from 100% at take-off to 54% at cruise. The variable-speed power turbine offers one approach by which to effect this speed variation. Key aero-challenges include high work factors at cruise and wide (40 to 60 deg.) incidence variations in blade and vane rows over the speed range. The turbine design approach must optimize cruise efficiency and minimize off-design penalties at take-off. The accuracy of the off-design incidence loss model is therefore critical to the turbine design. In this effort, 3-D computational analyses are used to assess the variation of turbine efficiency with speed change. The conceptual design of a 4-stage variable-speed power turbine for the Large Civil Tilt-Rotor application is first established at the meanline level. The design of 2-D airfoil sections and resulting 3-D blade and vane rows is documented. Three-dimensional Reynolds Averaged Navier-Stokes computations are used to assess the design and off-design performance of an embedded 1.5-stage portion-Rotor 1, Stator 2, and Rotor 2-of the turbine. The 3-D computational results yield the same efficiency versus speed trends predicted by meanline analyses, supporting the design choice to execute the turbine design at the cruise operating speed.

Optical computed tomography in PRESAGE® three-dimensional dosimetry: Challenges and prospective.

PubMed

Khezerloo, Davood; Nedaie, Hassan Ali; Farhood, Bagher; Zirak, Alireza; Takavar, Abbas; Banaee, Nooshin; Ahmadalidokht, Isa; Kron, Tomas

2017-01-01

With the advent of new complex but precise radiotherapy techniques, the demands for an accurate, feasible three-dimensional (3D) dosimetry system have been increased. A 3D dosimeter system generally should not only have accurate and precise results but should also feasible, inexpensive, and time consuming. Recently, one of the new candidates for 3D dosimetry is optical computed tomography (CT) with a radiochromic dosimeter such as PRESAGE®. Several generations of optical CT have been developed since the 90s. At the same time, a large attempt has been also done to introduce the robust dosimeters that compatible with optical CT scanners. In 2004, PRESAGE® dosimeter as a new radiochromic solid plastic dosimeters was introduced. In this decade, a large number of efforts have been carried out to enhance optical scanning methods. This article attempts to review and reflect on the results of these investigations.

Simple chained guide trees give high-quality protein multiple sequence alignments

PubMed Central

Boyce, Kieran; Sievers, Fabian; Higgins, Desmond G.

2014-01-01

Guide trees are used to decide the order of sequence alignment in the progressive multiple sequence alignment heuristic. These guide trees are often the limiting factor in making large alignments, and considerable effort has been expended over the years in making these quickly or accurately. In this article we show that, at least for protein families with large numbers of sequences that can be benchmarked with known structures, simple chained guide trees give the most accurate alignments. These also happen to be the fastest and simplest guide trees to construct, computationally. Such guide trees have a striking effect on the accuracy of alignments produced by some of the most widely used alignment packages. There is a marked increase in accuracy and a marked decrease in computational time, once the number of sequences goes much above a few hundred. This is true, even if the order of sequences in the guide tree is random. PMID:25002495

In silico discovery of metal-organic frameworks for precombustion CO2 capture using a genetic algorithm

PubMed Central

Chung, Yongchul G.; Gómez-Gualdrón, Diego A.; Li, Peng; Leperi, Karson T.; Deria, Pravas; Zhang, Hongda; Vermeulen, Nicolaas A.; Stoddart, J. Fraser; You, Fengqi; Hupp, Joseph T.; Farha, Omar K.; Snurr, Randall Q.

2016-01-01

Discovery of new adsorbent materials with a high CO2 working capacity could help reduce CO2 emissions from newly commissioned power plants using precombustion carbon capture. High-throughput computational screening efforts can accelerate the discovery of new adsorbents but sometimes require significant computational resources to explore the large space of possible materials. We report the in silico discovery of high-performing adsorbents for precombustion CO2 capture by applying a genetic algorithm to efficiently search a large database of metal-organic frameworks (MOFs) for top candidates. High-performing MOFs identified from the in silico search were synthesized and activated and show a high CO2 working capacity and a high CO2/H2 selectivity. One of the synthesized MOFs shows a higher CO2 working capacity than any MOF reported in the literature under the operating conditions investigated here. PMID:27757420

Large-Eddy Simulation of Aeroacoustic Applications

NASA Technical Reports Server (NTRS)

Pruett, C. David; Sochacki, James S.

1999-01-01

This report summarizes work accomplished under a one-year NASA grant from NASA Langley Research Center (LaRC). The effort culminates three years of NASA-supported research under three consecutive one-year grants. The period of support was April 6, 1998, through April 5, 1999. By request, the grant period was extended at no-cost until October 6, 1999. Its predecessors have been directed toward adapting the numerical tool of large-eddy simulation (LES) to aeroacoustic applications, with particular focus on noise suppression in subsonic round jets. In LES, the filtered Navier-Stokes equations are solved numerically on a relatively coarse computational grid. Residual stresses, generated by scales of motion too small to be resolved on the coarse grid, are modeled. Although most LES incorporate spatial filtering, time-domain filtering affords certain conceptual and computational advantages, particularly for aeroacoustic applications. Consequently, this work has focused on the development of subgrid-scale (SGS) models that incorporate time-domain filters.

History of the numerical aerodynamic simulation program

NASA Technical Reports Server (NTRS)

Peterson, Victor L.; Ballhaus, William F., Jr.

1987-01-01

The Numerical Aerodynamic Simulation (NAS) program has reached a milestone with the completion of the initial operating configuration of the NAS Processing System Network. This achievement is the first major milestone in the continuing effort to provide a state-of-the-art supercomputer facility for the national aerospace community and to serve as a pathfinder for the development and use of future supercomputer systems. The underlying factors that motivated the initiation of the program are first identified and then discussed. These include the emergence and evolution of computational aerodynamics as a powerful new capability in aerodynamics research and development, the computer power required for advances in the discipline, the complementary nature of computation and wind tunnel testing, and the need for the government to play a pathfinding role in the development and use of large-scale scientific computing systems. Finally, the history of the NAS program is traced from its inception in 1975 to the present time.

Development of an Integrated, Computer-Based Bibliographical Data System for a Large University Library. Annual Report to the National Science Foundation from the University of Chicago Library, 1966/67.

ERIC Educational Resources Information Center

Fussler, Herman; Payne, Charles T.

Part I is a discussion of the following project tasks: A) development of an on-line, real-time bibliographic data processing system; B) implementation in library operations; C) character sets; D) Project MARC; E) circulation; and F) processing operation studies. Part II is a brief discussion of efforts to work out cooperative library systems…

Aero-Structural Assessment of an Inflatable Aerodynamic Decelerator

NASA Technical Reports Server (NTRS)

Sheta, Essam F.; Venugopalan, Vinod; Tan, X. G.; Liever, Peter A.; Habchi, Sami D.

2010-01-01

NASA is conducting an Entry, Descent and Landing Systems Analysis (EDL-SA) Study to determine the key technology development projects that should be undertaken for enabling the landing of large payloads on Mars for both human and robotic missions. Inflatable Aerodynamic Decelerators (IADs) are one of the candidate technologies. A variety of EDL architectures are under consideration. The current effort is conducted for development and simulations of computational framework for inflatable structures.

Quantum computation in the analysis of hyperspectral data

NASA Astrophysics Data System (ADS)

Gomez, Richard B.; Ghoshal, Debabrata; Jayanna, Anil

2004-08-01

Recent research on the topic of quantum computation provides us with some quantum algorithms with higher efficiency and speedup compared to their classical counterparts. In this paper, it is our intent to provide the results of our investigation of several applications of such quantum algorithms - especially the Grover's Search algorithm - in the analysis of Hyperspectral Data. We found many parallels with Grover's method in existing data processing work that make use of classical spectral matching algorithms. Our efforts also included the study of several methods dealing with hyperspectral image analysis work where classical computation methods involving large data sets could be replaced with quantum computation methods. The crux of the problem in computation involving a hyperspectral image data cube is to convert the large amount of data in high dimensional space to real information. Currently, using the classical model, different time consuming methods and steps are necessary to analyze these data including: Animation, Minimum Noise Fraction Transform, Pixel Purity Index algorithm, N-dimensional scatter plot, Identification of Endmember spectra - are such steps. If a quantum model of computation involving hyperspectral image data can be developed and formalized - it is highly likely that information retrieval from hyperspectral image data cubes would be a much easier process and the final information content would be much more meaningful and timely. In this case, dimensionality would not be a curse, but a blessing.

HTSFinder: Powerful Pipeline of DNA Signature Discovery by Parallel and Distributed Computing

PubMed Central

Karimi, Ramin; Hajdu, Andras

2016-01-01

Comprehensive effort for low-cost sequencing in the past few years has led to the growth of complete genome databases. In parallel with this effort, a strong need, fast and cost-effective methods and applications have been developed to accelerate sequence analysis. Identification is the very first step of this task. Due to the difficulties, high costs, and computational challenges of alignment-based approaches, an alternative universal identification method is highly required. Like an alignment-free approach, DNA signatures have provided new opportunities for the rapid identification of species. In this paper, we present an effective pipeline HTSFinder (high-throughput signature finder) with a corresponding k-mer generator GkmerG (genome k-mers generator). Using this pipeline, we determine the frequency of k-mers from the available complete genome databases for the detection of extensive DNA signatures in a reasonably short time. Our application can detect both unique and common signatures in the arbitrarily selected target and nontarget databases. Hadoop and MapReduce as parallel and distributed computing tools with commodity hardware are used in this pipeline. This approach brings the power of high-performance computing into the ordinary desktop personal computers for discovering DNA signatures in large databases such as bacterial genome. A considerable number of detected unique and common DNA signatures of the target database bring the opportunities to improve the identification process not only for polymerase chain reaction and microarray assays but also for more complex scenarios such as metagenomics and next-generation sequencing analysis. PMID:26884678

HTSFinder: Powerful Pipeline of DNA Signature Discovery by Parallel and Distributed Computing.

PubMed

Karimi, Ramin; Hajdu, Andras

2016-01-01

Comprehensive effort for low-cost sequencing in the past few years has led to the growth of complete genome databases. In parallel with this effort, a strong need, fast and cost-effective methods and applications have been developed to accelerate sequence analysis. Identification is the very first step of this task. Due to the difficulties, high costs, and computational challenges of alignment-based approaches, an alternative universal identification method is highly required. Like an alignment-free approach, DNA signatures have provided new opportunities for the rapid identification of species. In this paper, we present an effective pipeline HTSFinder (high-throughput signature finder) with a corresponding k-mer generator GkmerG (genome k-mers generator). Using this pipeline, we determine the frequency of k-mers from the available complete genome databases for the detection of extensive DNA signatures in a reasonably short time. Our application can detect both unique and common signatures in the arbitrarily selected target and nontarget databases. Hadoop and MapReduce as parallel and distributed computing tools with commodity hardware are used in this pipeline. This approach brings the power of high-performance computing into the ordinary desktop personal computers for discovering DNA signatures in large databases such as bacterial genome. A considerable number of detected unique and common DNA signatures of the target database bring the opportunities to improve the identification process not only for polymerase chain reaction and microarray assays but also for more complex scenarios such as metagenomics and next-generation sequencing analysis.

Modeling and Analysis of Power Processing Systems (MAPPS), initial phase 2

NASA Technical Reports Server (NTRS)

Yu, Y.; Lee, F. C.; Wangenheim, H.; Warren, D.

1977-01-01

The overall objective of the program is to provide the engineering tools to reduce the analysis, design, and development effort, and thus the cost, in achieving the required performances for switching regulators and dc-dc converter systems. The program was both tutorial and application oriented. Various analytical methods were described in detail and supplemented with examples, and those with standardization appeals were reduced into computer-based subprograms. Major program efforts included those concerning small and large signal control-dependent performance analysis and simulation, control circuit design, power circuit design and optimization, system configuration study, and system performance simulation. Techniques including discrete time domain, conventional frequency domain, Lagrange multiplier, nonlinear programming, and control design synthesis were employed in these efforts. To enhance interactive conversation between the modeling and analysis subprograms and the user, a working prototype of the Data Management Program was also developed to facilitate expansion as future subprogram capabilities increase.

Unsteady Aero Computation of a 1 1/2 Stage Large Scale Rotating Turbine

NASA Technical Reports Server (NTRS)

To, Wai-Ming

2012-01-01

This report is the documentation of the work performed for the Subsonic Rotary Wing Project under the NASA s Fundamental Aeronautics Program. It was funded through Task Number NNC10E420T under GESS-2 Contract NNC06BA07B in the period of 10/1/2010 to 8/31/2011. The objective of the task is to provide support for the development of variable speed power turbine technology through application of computational fluid dynamics analyses. This includes work elements in mesh generation, multistage URANS simulations, and post-processing of the simulation results for comparison with the experimental data. The unsteady CFD calculations were performed with the TURBO code running in multistage single passage (phase lag) mode. Meshes for the blade rows were generated with the NASA developed TCGRID code. The CFD performance is assessed and improvements are recommended for future research in this area. For that, the United Technologies Research Center's 1 1/2 stage Large Scale Rotating Turbine was selected to be the candidate engine configuration for this computational effort because of the completeness and availability of the data.

Large-Scale NASA Science Applications on the Columbia Supercluster

NASA Technical Reports Server (NTRS)

Brooks, Walter

2005-01-01

Columbia, NASA's newest 61 teraflops supercomputer that became operational late last year, is a highly integrated Altix cluster of 10,240 processors, and was named to honor the crew of the Space Shuttle lost in early 2003. Constructed in just four months, Columbia increased NASA's computing capability ten-fold, and revitalized the Agency's high-end computing efforts. Significant cutting-edge science and engineering simulations in the areas of space and Earth sciences, as well as aeronautics and space operations, are already occurring on this largest operational Linux supercomputer, demonstrating its capacity and capability to accelerate NASA's space exploration vision. The presentation will describe how an integrated environment consisting not only of next-generation systems, but also modeling and simulation, high-speed networking, parallel performance optimization, and advanced data analysis and visualization, is being used to reduce design cycle time, accelerate scientific discovery, conduct parametric analysis of multiple scenarios, and enhance safety during the life cycle of NASA missions. The talk will conclude by discussing how NAS partnered with various NASA centers, other government agencies, computer industry, and academia, to create a national resource in large-scale modeling and simulation.

Using Computational Toxicology to Enable Risk-Based ...

EPA Pesticide Factsheets

presentation at Drug Safety Gordon Research Conference 2016 on research efforts in NCCT to enable Computational Toxicology to support risk assessment. Slide presentation at Drug Safety Gordon Research Conference 2016 on research efforts in NCCT to enable Computational Toxicology to support risk assessment.

U.S. EPA computational toxicology programs: Central role of chemical-annotation efforts and molecular databases

EPA Science Inventory

EPA’s National Center for Computational Toxicology is engaged in high-profile research efforts to improve the ability to more efficiently and effectively prioritize and screen thousands of environmental chemicals for potential toxicity. A central component of these efforts invol...

Understanding climate-induced migration through computational modeling: A critical overview with guidance for future efforts

DOE PAGES

Till, Charlotte; Haverkamp, Jamie; White, Devin; ...

2016-11-22

Climate change has the potential to displace large populations in many parts of the developed and developing world. Understanding why, how, and when environmental migrants decide to move is critical to successful strategic planning within organizations tasked with helping the affected groups, and mitigating their systemic impacts. One way to support planning is through the employment of computational modeling techniques. Models can provide a window into possible futures, allowing planners and decision makers to test different scenarios in order to understand what might happen. While modeling is a powerful tool, it presents both opportunities and challenges. This paper builds amore » foundation for the broader community of model consumers and developers by: providing an overview of pertinent climate-induced migration research, describing some different types of models and how to select the most relevant one(s), highlighting three perspectives on obtaining data to use in said model(s), and the consequences associated with each. It concludes with two case studies based on recent research that illustrate what can happen when ambitious modeling efforts are undertaken without sufficient planning, oversight, and interdisciplinary collaboration. Lastly, we hope that the broader community can learn from our experiences and apply this knowledge to their own modeling research efforts.« less

Resource Balancing Control Allocation

NASA Technical Reports Server (NTRS)

Frost, Susan A.; Bodson, Marc

2010-01-01

Next generation aircraft with a large number of actuators will require advanced control allocation methods to compute the actuator commands needed to follow desired trajectories while respecting system constraints. Previously, algorithms were proposed to minimize the l1 or l2 norms of the tracking error and of the control effort. The paper discusses the alternative choice of using the l1 norm for minimization of the tracking error and a normalized l(infinity) norm, or sup norm, for minimization of the control effort. The algorithm computes the norm of the actuator deflections scaled by the actuator limits. Minimization of the control effort then translates into the minimization of the maximum actuator deflection as a percentage of its range of motion. The paper shows how the problem can be solved effectively by converting it into a linear program and solving it using a simplex algorithm. Properties of the algorithm are investigated through examples. In particular, the min-max criterion results in a type of resource balancing, where the resources are the control surfaces and the algorithm balances these resources to achieve the desired command. A study of the sensitivity of the algorithms to the data is presented, which shows that the normalized l(infinity) algorithm has the lowest sensitivity, although high sensitivities are observed whenever the limits of performance are reached.

Understanding climate-induced migration through computational modeling: A critical overview with guidance for future efforts

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

Till, Charlotte; Haverkamp, Jamie; White, Devin

Climate change has the potential to displace large populations in many parts of the developed and developing world. Understanding why, how, and when environmental migrants decide to move is critical to successful strategic planning within organizations tasked with helping the affected groups, and mitigating their systemic impacts. One way to support planning is through the employment of computational modeling techniques. Models can provide a window into possible futures, allowing planners and decision makers to test different scenarios in order to understand what might happen. While modeling is a powerful tool, it presents both opportunities and challenges. This paper builds amore » foundation for the broader community of model consumers and developers by: providing an overview of pertinent climate-induced migration research, describing some different types of models and how to select the most relevant one(s), highlighting three perspectives on obtaining data to use in said model(s), and the consequences associated with each. It concludes with two case studies based on recent research that illustrate what can happen when ambitious modeling efforts are undertaken without sufficient planning, oversight, and interdisciplinary collaboration. Lastly, we hope that the broader community can learn from our experiences and apply this knowledge to their own modeling research efforts.« less

Carpal tunnel syndrome and computer exposure at work in two large complementary cohorts.

PubMed

Mediouni, Z; Bodin, J; Dale, A M; Herquelot, E; Carton, M; Leclerc, A; Fouquet, N; Dumontier, C; Roquelaure, Y; Evanoff, B A; Descatha, A

2015-09-09

The boom in computer use and concurrent high rates in musculoskeletal complaints and carpal tunnel syndrome (CTS) among users have led to a controversy about a possible link. Most studies have used cross-sectional designs and shown no association. The present study used longitudinal data from two large complementary cohorts to evaluate a possible relationship between CTS and the performance of computer work. The Cosali cohort is a representative sample of a French working population that evaluated CTS using standardised clinical examinations and assessed self-reported computer use. The PrediCTS cohort study enrolled newly hired clerical, service and construction workers in several industries in the USA, evaluated CTS using symptoms and nerve conduction studies (NCS), and estimated exposures to computer work using a job exposure matrix. During a follow-up of 3-5 years, the association between new cases of CTS and computer work was calculated using logistic regression models adjusting for sex, age, obesity and relevant associated disorders. In the Cosali study, 1551 workers (41.8%) completed follow-up physical examinations; 36 (2.3%) participants were diagnosed with CTS. In the PrediCTS study, 711 workers (64.2%) completed follow-up evaluations, whereas 31 (4.3%) had new cases of CTS. The adjusted OR for the group with the highest exposure to computer use was 0.39 (0.17; 0.89) in the Cosali cohort and 0.16 (0.05; 0.59) in the PrediCTS cohort. Data from two large cohorts in two different countries showed no association between computer work and new cases of CTS among workers in diverse jobs with varying job exposures. CTS is far more common among workers in non-computer related jobs; prevention efforts and work-related compensation programmes should focus on workers performing forceful hand exertion. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

Carpal tunnel syndrome and computer exposure at work in two large complementary cohorts

PubMed Central

Mediouni, Z; Bodin, J; Dale, A M; Herquelot, E; Carton, M; Leclerc, A; Fouquet, N; Dumontier, C; Roquelaure, Y; Evanoff, B A; Descatha, A

2015-01-01

Objectives The boom in computer use and concurrent high rates in musculoskeletal complaints and carpal tunnel syndrome (CTS) among users have led to a controversy about a possible link. Most studies have used cross-sectional designs and shown no association. The present study used longitudinal data from two large complementary cohorts to evaluate a possible relationship between CTS and the performance of computer work. Settings and participants The Cosali cohort is a representative sample of a French working population that evaluated CTS using standardised clinical examinations and assessed self-reported computer use. The PrediCTS cohort study enrolled newly hired clerical, service and construction workers in several industries in the USA, evaluated CTS using symptoms and nerve conduction studies (NCS), and estimated exposures to computer work using a job exposure matrix. Primary and secondary outcome measures During a follow-up of 3–5 years, the association between new cases of CTS and computer work was calculated using logistic regression models adjusting for sex, age, obesity and relevant associated disorders. Results In the Cosali study, 1551 workers (41.8%) completed follow-up physical examinations; 36 (2.3%) participants were diagnosed with CTS. In the PrediCTS study, 711 workers (64.2%) completed follow-up evaluations, whereas 31 (4.3%) had new cases of CTS. The adjusted OR for the group with the highest exposure to computer use was 0.39 (0.17; 0.89) in the Cosali cohort and 0.16 (0.05; 0.59) in the PrediCTS cohort. Conclusions Data from two large cohorts in two different countries showed no association between computer work and new cases of CTS among workers in diverse jobs with varying job exposures. CTS is far more common among workers in non-computer related jobs; prevention efforts and work-related compensation programmes should focus on workers performing forceful hand exertion. PMID:26353869

A new look at the simultaneous analysis and design of structures

NASA Technical Reports Server (NTRS)

Striz, Alfred G.

1994-01-01

The minimum weight optimization of structural systems, subject to strength and displacement constraints as well as size side constraints, was investigated by the Simultaneous ANalysis and Design (SAND) approach. As an optimizer, the code NPSOL was used which is based on a sequential quadratic programming (SQP) algorithm. The structures were modeled by the finite element method. The finite element related input to NPSOL was automatically generated from the input decks of such standard FEM/optimization codes as NASTRAN or ASTROS, with the stiffness matrices, at present, extracted from the FEM code ANALYZE. In order to avoid ill-conditioned matrices that can be encountered when the global stiffness equations are used as additional nonlinear equality constraints in the SAND approach (with the displacements as additional variables), the matrix displacement method was applied. In this approach, the element stiffness equations are used as constraints instead of the global stiffness equations, in conjunction with the nodal force equilibrium equations. This approach adds the element forces as variables to the system. Since, for complex structures and the associated large and very sparce matrices, the execution times of the optimization code became excessive due to the large number of required constraint gradient evaluations, the Kreisselmeier-Steinhauser function approach was used to decrease the computational effort by reducing the nonlinear equality constraint system to essentially a single combined constraint equation. As the linear equality and inequality constraints require much less computational effort to evaluate, they were kept in their previous form to limit the complexity of the KS function evaluation. To date, the standard three-bar, ten-bar, and 72-bar trusses have been tested. For the standard SAND approach, correct results were obtained for all three trusses although convergence became slower for the 72-bar truss. When the matrix displacement method was used, correct results were still obtained, but the execution times became excessive due to the large number of constraint gradient evaluations required. Using the KS function, the computational effort dropped, but the optimization seemed to become less robust. The investigation of this phenomenon is continuing. As an alternate approach, the code MINOS for the optimization of sparse matrices can be applied to the problem in lieu of the Kreisselmeier-Steinhauser function. This investigation is underway.

A Large-Scale, High-Resolution Hydrological Model Parameter Data Set for Climate Change Impact Assessment for the Conterminous US

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

Oubeidillah, Abdoul A; Kao, Shih-Chieh; Ashfaq, Moetasim

2014-01-01

To extend geographical coverage, refine spatial resolution, and improve modeling efficiency, a computation- and data-intensive effort was conducted to organize a comprehensive hydrologic dataset with post-calibrated model parameters for hydro-climate impact assessment. Several key inputs for hydrologic simulation including meteorologic forcings, soil, land class, vegetation, and elevation were collected from multiple best-available data sources and organized for 2107 hydrologic subbasins (8-digit hydrologic units, HUC8s) in the conterminous United States at refined 1/24 (~4 km) spatial resolution. Using high-performance computing for intensive model calibration, a high-resolution parameter dataset was prepared for the macro-scale Variable Infiltration Capacity (VIC) hydrologic model. The VICmore » simulation was driven by DAYMET daily meteorological forcing and was calibrated against USGS WaterWatch monthly runoff observations for each HUC8. The results showed that this new parameter dataset may help reasonably simulate runoff at most US HUC8 subbasins. Based on this exhaustive calibration effort, it is now possible to accurately estimate the resources required for further model improvement across the entire conterminous United States. We anticipate that through this hydrologic parameter dataset, the repeated effort of fundamental data processing can be lessened, so that research efforts can emphasize the more challenging task of assessing climate change impacts. The pre-organized model parameter dataset will be provided to interested parties to support further hydro-climate impact assessment.« less

Cyberinfrastructure for Online Access to High-Quality Data: Advances and Opportunities (Invited)

NASA Astrophysics Data System (ADS)

Baru, C.

2010-12-01

Advanced cyberinfrastructure capabilities are enabling end-to-end management of data flows in observing system networks and online access to very large data archives. We provide an overview of several projects in earth and environmental sciences that have developed and deployed cyberinfrastructure for collecting and organizing field observations and remote sensing data, to make them available to a community of users. The data cyberinfrastructure framework should cover the range from data acquisition, quality control, data archiving, discovery, access, integration, and modeling. Using examples from different earth and environmental science cyberinfrastructure efforts, we will describe the state of the art in data cyberinfrastructure and future directions and challenges. The Tropical Ecology, Assessment and Monitoring (TEAM) Network (http://teamnetwork.org), which is a network of forested sites—currently consisting of 15 sites, and growing—distributed across Central America, South America, Africa, and Asia. Each site implements a standardized set of data collection protocols, all under the control of a common cyberinfrastructure. The data are available via a portal from a central site, but with appropriate access controls. The TEAM Network is run by Conservation International, in partnership with the Wildlife Conservation Society, Smithsonian Institute, and the Missouri Botanical Gardens, and is funded by the Moore Foundation. The EarthScope Data Portal (portal.earthscope.org) implements a virtual metadata catalog and a data cart to provides a means for simultaneously exploring EarthScope's various instrument networks, as well as seamlessly downloading data from multiple stations and instrument types. The prototype of the US Geoinformatics Information Network (US GIN) project is implementing a federated catalog, using the Catalog Services for Web (CSW) standard. The NSF-funded Opentopography.org—a spinoff of the GEON project, www.geongrid.org—provides online access to curated topography data and associated software tools and services. A related effort, funded by the NASA ROSES program, hosts high-altitude and satellite-based LiDAR data. We will highlight data cyberinfrastructure capabilities and issues related to these efforts. Given the rapidly increasing volumes of data, the data cyberinfrastructure must be scalable to very large dataset sizes, large numbers of data sets, and a large user community. New computing capabilities are emerging to tackle this data deluge, from very large memory systems to highly parallel platforms. The next NSF supercomputer, called Gordon, will provide 64TB of solid-state memory and over 220TB of solid-state disk. NSF has also made available a shared-nothing Hadoop cluster with 700 processors for testing cloud computing strategies. We will discuss a number of opportunities and challenges in exploiting such systems for data intensive scientific computing.

Law of Large Numbers: the Theory, Applications and Technology-based Education

PubMed Central

Dinov, Ivo D.; Christou, Nicolas; Gould, Robert

2011-01-01

Modern approaches for technology-based blended education utilize a variety of recently developed novel pedagogical, computational and network resources. Such attempts employ technology to deliver integrated, dynamically-linked, interactive-content and heterogeneous learning environments, which may improve student comprehension and information retention. In this paper, we describe one such innovative effort of using technological tools to expose students in probability and statistics courses to the theory, practice and usability of the Law of Large Numbers (LLN). We base our approach on integrating pedagogical instruments with the computational libraries developed by the Statistics Online Computational Resource (www.SOCR.ucla.edu). To achieve this merger we designed a new interactive Java applet and a corresponding demonstration activity that illustrate the concept and the applications of the LLN. The LLN applet and activity have common goals – to provide graphical representation of the LLN principle, build lasting student intuition and present the common misconceptions about the law of large numbers. Both the SOCR LLN applet and activity are freely available online to the community to test, validate and extend (Applet: http://socr.ucla.edu/htmls/exp/Coin_Toss_LLN_Experiment.html, and Activity: http://wiki.stat.ucla.edu/socr/index.php/SOCR_EduMaterials_Activities_LLN). PMID:21603584

Accelerating large-scale protein structure alignments with graphics processing units

PubMed Central

2012-01-01

Background Large-scale protein structure alignment, an indispensable tool to structural bioinformatics, poses a tremendous challenge on computational resources. To ensure structure alignment accuracy and efficiency, efforts have been made to parallelize traditional alignment algorithms in grid environments. However, these solutions are costly and of limited accessibility. Others trade alignment quality for speedup by using high-level characteristics of structure fragments for structure comparisons. Findings We present ppsAlign, a parallel protein structure Alignment framework designed and optimized to exploit the parallelism of Graphics Processing Units (GPUs). As a general-purpose GPU platform, ppsAlign could take many concurrent methods, such as TM-align and Fr-TM-align, into the parallelized algorithm design. We evaluated ppsAlign on an NVIDIA Tesla C2050 GPU card, and compared it with existing software solutions running on an AMD dual-core CPU. We observed a 36-fold speedup over TM-align, a 65-fold speedup over Fr-TM-align, and a 40-fold speedup over MAMMOTH. Conclusions ppsAlign is a high-performance protein structure alignment tool designed to tackle the computational complexity issues from protein structural data. The solution presented in this paper allows large-scale structure comparisons to be performed using massive parallel computing power of GPU. PMID:22357132

Large eddy simulations and direct numerical simulations of high speed turbulent reacting flows

NASA Technical Reports Server (NTRS)

Givi, P.; Madnia, C. K.; Steinberger, C. J.; Frankel, S. H.

1992-01-01

The basic objective of this research is to extend the capabilities of Large Eddy Simulations (LES) and Direct Numerical Simulations (DNS) for the computational analyses of high speed reacting flows. In the efforts related to LES, we were primarily involved with assessing the performance of the various modern methods based on the Probability Density Function (PDF) methods for providing closures for treating the subgrid fluctuation correlations of scalar quantities in reacting turbulent flows. In the work on DNS, we concentrated on understanding some of the relevant physics of compressible reacting flows by means of statistical analysis of the data generated by DNS of such flows. In the research conducted in the second year of this program, our efforts focused on the modeling of homogeneous compressible turbulent flows by PDF methods, and on DNS of non-equilibrium reacting high speed mixing layers. Some preliminary work is also in progress on PDF modeling of shear flows, and also on LES of such flows.

A Portable Computer System for Auditing Quality of Ambulatory Care

PubMed Central

McCoy, J. Michael; Dunn, Earl V.; Borgiel, Alexander E.

1987-01-01

Prior efforts to effectively and efficiently audit quality of ambulatory care based on comprehensive process criteria have been limited largely by the complexity and cost of data abstraction and management. Over the years, several demonstration projects have generated large sets of process criteria and mapping systems for evaluating quality of care, but these paper-based approaches have been impractical to implement on a routine basis. Recognizing that portable microcomputers could solve many of the technical problems in abstracting data from medical records, we built upon previously described criteria and developed a microcomputer-based abstracting system that facilitates reliable and cost-effective data abstraction.

The application of artificial intelligence techniques to large distributed networks

NASA Technical Reports Server (NTRS)

Dubyah, R.; Smith, T. R.; Star, J. L.

1985-01-01

Data accessibility and transfer of information, including the land resources information system pilot, are structured as large computer information networks. These pilot efforts include the reduction of the difficulty to find and use data, reducing processing costs, and minimize incompatibility between data sources. Artificial Intelligence (AI) techniques were suggested to achieve these goals. The applicability of certain AI techniques are explored in the context of distributed problem solving systems and the pilot land data system (PLDS). The topics discussed include: PLDS and its data processing requirements, expert systems and PLDS, distributed problem solving systems, AI problem solving paradigms, query processing, and distributed data bases.

A review on computational systems biology of pathogen–host interactions

PubMed Central

Durmuş, Saliha; Çakır, Tunahan; Özgür, Arzucan; Guthke, Reinhard

2015-01-01

Pathogens manipulate the cellular mechanisms of host organisms via pathogen–host interactions (PHIs) in order to take advantage of the capabilities of host cells, leading to infections. The crucial role of these interspecies molecular interactions in initiating and sustaining infections necessitates a thorough understanding of the corresponding mechanisms. Unlike the traditional approach of considering the host or pathogen separately, a systems-level approach, considering the PHI system as a whole is indispensable to elucidate the mechanisms of infection. Following the technological advances in the post-genomic era, PHI data have been produced in large-scale within the last decade. Systems biology-based methods for the inference and analysis of PHI regulatory, metabolic, and protein–protein networks to shed light on infection mechanisms are gaining increasing demand thanks to the availability of omics data. The knowledge derived from the PHIs may largely contribute to the identification of new and more efficient therapeutics to prevent or cure infections. There are recent efforts for the detailed documentation of these experimentally verified PHI data through Web-based databases. Despite these advances in data archiving, there are still large amounts of PHI data in the biomedical literature yet to be discovered, and novel text mining methods are in development to unearth such hidden data. Here, we review a collection of recent studies on computational systems biology of PHIs with a special focus on the methods for the inference and analysis of PHI networks, covering also the Web-based databases and text-mining efforts to unravel the data hidden in the literature. PMID:25914674

Comparison of Different Instructional Multimedia Designs for Improving Student Science-Process Skill Learning

NASA Astrophysics Data System (ADS)

Chien, Yu-Ta; Chang, Chun-Yen

2012-02-01

This study developed three forms of computer-based multimedia, including Static Graphics (SG), Simple Learner-Pacing Animation (SLPA), and Full Learner-Pacing Animation (FLPA), to assist students in learning topographic measuring. The interactive design of FLPA allowed students to physically manipulate the virtual measuring mechanism, rather than passively observe dynamic or static images. The students were randomly assigned to different multimedia groups. The results of a one-way ANOVA analysis indicated that (1) there was a significant difference with a large effect size ( f = .69) in mental effort ratings among three groups, and the post-hoc test indicated that FLPA imposed less cognitive load on students than did SG ( p = .007); (2) the differences of practical performance scores among groups reached the statistic significant level with a large effect size ( f = .76), and the post-hoc test indicated that FLPA fostered better learning outcomes than both SLPA and SG ( p = .004 and p = .05, respectively); (3) the difference in instructional efficiency that was computed by the z-score combination of students' mental effort ratings and practical performance scores among the three groups obtained the statistic significant level with a large effect size ( f = .79), and the post-hoc test indicated that FLPA brought students higher instructional efficiency than those of both SLPA and SG ( p = .01 and .005, respectively); (4) no significant effect was found in instructional time-spans between groups ( p = .637). Overall, FLPA was recommended as the best multimedia form to facilitate topographic measurement learning. The implications of instructional multimedia design were discussed from the perspective of cognitive load theory.

Pharmacophore modeling, docking, and principal component analysis based clustering: combined computer-assisted approaches to identify new inhibitors of the human rhinovirus coat protein.

PubMed

Steindl, Theodora M; Crump, Carolyn E; Hayden, Frederick G; Langer, Thierry

2005-10-06

The development and application of a sophisticated virtual screening and selection protocol to identify potential, novel inhibitors of the human rhinovirus coat protein employing various computer-assisted strategies are described. A large commercially available database of compounds was screened using a highly selective, structure-based pharmacophore model generated with the program Catalyst. A docking study and a principal component analysis were carried out within the software package Cerius and served to validate and further refine the obtained results. These combined efforts led to the selection of six candidate structures, for which in vitro anti-rhinoviral activity could be shown in a biological assay.

Identifying relationships between unrelated pharmaceutical target proteins on the basis of shared active compounds.

PubMed

Miljković, Filip; Kunimoto, Ryo; Bajorath, Jürgen

2017-08-01

Computational exploration of small-molecule-based relationships between target proteins from different families. Target annotations of drugs and other bioactive compounds were systematically analyzed on the basis of high-confidence activity data. A total of 286 novel chemical links were established between distantly related or unrelated target proteins. These relationships involved a total of 1859 bioactive compounds including 147 drugs and 141 targets. Computational analysis of large amounts of compounds and activity data has revealed unexpected relationships between diverse target proteins on the basis of compounds they share. These relationships are relevant for drug discovery efforts. Target pairs that we have identified and associated compound information are made freely available.

Reason, emotion and decision-making: risk and reward computation with feeling.

PubMed

Quartz, Steven R

2009-05-01

Many models of judgment and decision-making posit distinct cognitive and emotional contributions to decision-making under uncertainty. Cognitive processes typically involve exact computations according to a cost-benefit calculus, whereas emotional processes typically involve approximate, heuristic processes that deliver rapid evaluations without mental effort. However, it remains largely unknown what specific parameters of uncertain decision the brain encodes, the extent to which these parameters correspond to various decision-making frameworks, and their correspondence to emotional and rational processes. Here, I review research suggesting that emotional processes encode in a precise quantitative manner the basic parameters of financial decision theory, indicating a reorientation of emotional and cognitive contributions to risky choice.

Optimization of a Monte Carlo Model of the Transient Reactor Test Facility

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

Smith, Kristin; DeHart, Mark; Goluoglu, Sedat

2017-03-01

The ultimate goal of modeling and simulation is to obtain reasonable answers to problems that don’t have representations which can be easily evaluated while minimizing the amount of computational resources. With the advances during the last twenty years of large scale computing centers, researchers have had the ability to create a multitude of tools to minimize the number of approximations necessary when modeling a system. The tremendous power of these centers requires the user to possess an immense amount of knowledge to optimize the models for accuracy and efficiency.This paper seeks to evaluate the KENO model of TREAT to optimizemore » calculational efforts.« less

Final Report for File System Support for Burst Buffers on HPC Systems

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

Yu, W.; Mohror, K.

Distributed burst buffers are a promising storage architecture for handling I/O workloads for exascale computing. As they are being deployed on more supercomputers, a file system that efficiently manages these burst buffers for fast I/O operations carries great consequence. Over the past year, FSU team has undertaken several efforts to design, prototype and evaluate distributed file systems for burst buffers on HPC systems. These include MetaKV: a Key-Value Store for Metadata Management of Distributed Burst Buffers, a user-level file system with multiple backends, and a specialized file system for large datasets of deep neural networks. Our progress for these respectivemore » efforts are elaborated further in this report.« less

Artificial intelligence support for scientific model-building

NASA Technical Reports Server (NTRS)

Keller, Richard M.

1992-01-01

Scientific model-building can be a time-intensive and painstaking process, often involving the development of large and complex computer programs. Despite the effort involved, scientific models cannot easily be distributed and shared with other scientists. In general, implemented scientific models are complex, idiosyncratic, and difficult for anyone but the original scientific development team to understand. We believe that artificial intelligence techniques can facilitate both the model-building and model-sharing process. In this paper, we overview our effort to build a scientific modeling software tool that aids the scientist in developing and using models. This tool includes an interactive intelligent graphical interface, a high-level domain specific modeling language, a library of physics equations and experimental datasets, and a suite of data display facilities.

Monte Carlos of the new generation: status and progress

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

Frixione, Stefano

2005-03-22

Standard parton shower monte carlos are designed to give reliable descriptions of low-pT physics. In the very high-energy regime of modern colliders, this is may lead to largely incorrect predictions of the basic reaction processes. This motivated the recent theoretical efforts aimed at improving monte carlos through the inclusion of matrix elements computed beyond the leading order in QCD. I briefly review the progress made, and discuss bottom production at the Tevatron.

Processing Ocean Images to Detect Large Drift Nets

NASA Technical Reports Server (NTRS)

Veenstra, Tim

2009-01-01

A computer program processes the digitized outputs of a set of downward-looking video cameras aboard an aircraft flying over the ocean. The purpose served by this software is to facilitate the detection of large drift nets that have been lost, abandoned, or jettisoned. The development of this software and of the associated imaging hardware is part of a larger effort to develop means of detecting and removing large drift nets before they cause further environmental damage to the ocean and to shores on which they sometimes impinge. The software is capable of near-realtime processing of as many as three video feeds at a rate of 30 frames per second. After a user sets the parameters of an adjustable algorithm, the software analyzes each video stream, detects any anomaly, issues a command to point a high-resolution camera toward the location of the anomaly, and, once the camera has been so aimed, issues a command to trigger the camera shutter. The resulting high-resolution image is digitized, and the resulting data are automatically uploaded to the operator s computer for analysis.

Eddy Current Influences on the Dynamic Behaviour of Magnetic Suspension Systems

NASA Technical Reports Server (NTRS)

Britcher, Colin P.; Bloodgood, Dale V.

1998-01-01

This report will summarize some results from a multi-year research effort at NASA Langley Research Center aimed at the development of an improved capability for practical modelling of eddy current effects in magnetic suspension systems. Particular attention is paid to large-gap systems, although generic results applicable to both large-gap and small-gap systems are presented. It is shown that eddy currents can significantly affect the dynamic behavior of magnetic suspension systems, but that these effects can be amenable to modelling and measurement. Theoretical frameworks are presented, together with comparisons of computed and experimental data particularly related to the Large Angle Magnetic Suspension Test Fixture at NASA Langley Research Center, and the Annular Suspension and Pointing System at Old Dominion University. In both cases, practical computations are capable of providing reasonable estimates of important performance-related parameters. The most difficult case is seen to be that of eddy currents in highly permeable material, due to the low skin depths. Problems associated with specification of material properties and areas for future research are discussed.

Supersonic reacting internal flowfields

NASA Astrophysics Data System (ADS)

Drummond, J. P.

The national program to develop a trans-atmospheric vehicle has kindled a renewed interest in the modeling of supersonic reacting flows. A supersonic combustion ramjet, or scramjet, has been proposed to provide the propulsion system for this vehicle. The development of computational techniques for modeling supersonic reacting flowfields, and the application of these techniques to an increasingly difficult set of combustion problems are studied. Since the scramjet problem has been largely responsible for motivating this computational work, a brief history is given of hypersonic vehicles and their propulsion systems. A discussion is also given of some early modeling efforts applied to high speed reacting flows. Current activities to develop accurate and efficient algorithms and improved physical models for modeling supersonic combustion is then discussed. Some new problems where computer codes based on these algorithms and models are being applied are described.

Internal field distribution of a radially inhomogeneous droplet illuminated by an arbitrary shaped beam

NASA Astrophysics Data System (ADS)

Wang, Jia Jie; Wriedt, Thomas; Han, Yi Ping; Mädler, Lutz; Jiao, Yong Chang

2018-05-01

Light scattering of a radially inhomogeneous droplet, which is modeled by a multilayered sphere, is investigated within the framework of Generalized Lorenz-Mie Theory (GLMT), with particular efforts devoted to the analysis of the internal field distribution in the cases of shaped beam illumination. To circumvent numerical difficulties in the computation of internal field for an absorbing/non-absorbing droplet with pretty large size parameter, a recursive algorithm is proposed by reformulation of the equations for the expansion coefficients. Two approaches are proposed for the prediction of the internal field distribution, namely a rigorous method and an approximation method. The developed computer code is tested to be stable in a wide range of size parameters. Numerical computations are implemented to simulate the internal field distributions of a radially inhomogeneous droplet illuminated by a focused Gaussian beam.

Parallel processing for scientific computations

NASA Technical Reports Server (NTRS)

Alkhatib, Hasan S.

1991-01-01

The main contribution of the effort in the last two years is the introduction of the MOPPS system. After doing extensive literature search, we introduced the system which is described next. MOPPS employs a new solution to the problem of managing programs which solve scientific and engineering applications on a distributed processing environment. Autonomous computers cooperate efficiently in solving large scientific problems with this solution. MOPPS has the advantage of not assuming the presence of any particular network topology or configuration, computer architecture, or operating system. It imposes little overhead on network and processor resources while efficiently managing programs concurrently. The core of MOPPS is an intelligent program manager that builds a knowledge base of the execution performance of the parallel programs it is managing under various conditions. The manager applies this knowledge to improve the performance of future runs. The program manager learns from experience.

Supersonic reacting internal flow fields

NASA Technical Reports Server (NTRS)

Drummond, J. Philip

1989-01-01

The national program to develop a trans-atmospheric vehicle has kindled a renewed interest in the modeling of supersonic reacting flows. A supersonic combustion ramjet, or scramjet, has been proposed to provide the propulsion system for this vehicle. The development of computational techniques for modeling supersonic reacting flow fields, and the application of these techniques to an increasingly difficult set of combustion problems are studied. Since the scramjet problem has been largely responsible for motivating this computational work, a brief history is given of hypersonic vehicles and their propulsion systems. A discussion is also given of some early modeling efforts applied to high speed reacting flows. Current activities to develop accurate and efficient algorithms and improved physical models for modeling supersonic combustion is then discussed. Some new problems where computer codes based on these algorithms and models are being applied are described.

MODFLOW-LGR: Practical application to a large regional dataset

NASA Astrophysics Data System (ADS)

Barnes, D.; Coulibaly, K. M.

2011-12-01

In many areas of the US, including southwest Florida, large regional-scale groundwater models have been developed to aid in decision making and water resources management. These models are subsequently used as a basis for site-specific investigations. Because the large scale of these regional models is not appropriate for local application, refinement is necessary to analyze the local effects of pumping wells and groundwater related projects at specific sites. The most commonly used approach to date is Telescopic Mesh Refinement or TMR. It allows the extraction of a subset of the large regional model with boundary conditions derived from the regional model results. The extracted model is then updated and refined for local use using a variable sized grid focused on the area of interest. MODFLOW-LGR, local grid refinement, is an alternative approach which allows model discretization at a finer resolution in areas of interest and provides coupling between the larger "parent" model and the locally refined "child." In the present work, these two approaches are tested on a mining impact assessment case in southwest Florida using a large regional dataset (The Lower West Coast Surficial Aquifer System Model). Various metrics for performance are considered. They include: computation time, water balance (as compared to the variable sized grid), calibration, implementation effort, and application advantages and limitations. The results indicate that MODFLOW-LGR is a useful tool to improve local resolution of regional scale models. While performance metrics, such as computation time, are case-dependent (model size, refinement level, stresses involved), implementation effort, particularly when regional models of suitable scale are available, can be minimized. The creation of multiple child models within a larger scale parent model makes it possible to reuse the same calibrated regional dataset with minimal modification. In cases similar to the Lower West Coast model, where a model is larger than optimal for direct application as a parent grid, a combination of TMR and LGR approaches should be used to develop a suitable parent grid.

Final Scientific/Technical Report for "Enabling Exascale Hardware and Software Design through Scalable System Virtualization"

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

Dinda, Peter August

2015-03-17

This report describes the activities, findings, and products of the Northwestern University component of the "Enabling Exascale Hardware and Software Design through Scalable System Virtualization" project. The purpose of this project has been to extend the state of the art of systems software for high-end computing (HEC) platforms, and to use systems software to better enable the evaluation of potential future HEC platforms, for example exascale platforms. Such platforms, and their systems software, have the goal of providing scientific computation at new scales, thus enabling new research in the physical sciences and engineering. Over time, the innovations in systems softwaremore » for such platforms also become applicable to more widely used computing clusters, data centers, and clouds. This was a five-institution project, centered on the Palacios virtual machine monitor (VMM) systems software, a project begun at Northwestern, and originally developed in a previous collaboration between Northwestern University and the University of New Mexico. In this project, Northwestern (including via our subcontract to the University of Pittsburgh) contributed to the continued development of Palacios, along with other team members. We took the leadership role in (1) continued extension of support for emerging Intel and AMD hardware, (2) integration and performance enhancement of overlay networking, (3) connectivity with architectural simulation, (4) binary translation, and (5) support for modern Non-Uniform Memory Access (NUMA) hosts and guests. We also took a supporting role in support for specialized hardware for I/O virtualization, profiling, configurability, and integration with configuration tools. The efforts we led (1-5) were largely successful and executed as expected, with code and papers resulting from them. The project demonstrated the feasibility of a virtualization layer for HEC computing, similar to such layers for cloud or datacenter computing. For effort (3), although a prototype connecting Palacios with the GEM5 architectural simulator was demonstrated, our conclusion was that such a platform was less useful for design space exploration than anticipated due to inherent complexity of the connection between the instruction set architecture level and the microarchitectural level. For effort (4), we found that a code injection approach proved to be more fruitful. The results of our efforts are publicly available in the open source Palacios codebase and published papers, all of which are available from the project web site, v3vee.org. Palacios is currently one of the two codebases (the other being Sandia’s Kitten lightweight kernel) that underlies the node operating system for the DOE Hobbes Project, one of two projects tasked with building a systems software prototype for the national exascale computing effort.« less

Numerical Simulation of a High Mach Number Jet Flow

NASA Technical Reports Server (NTRS)

Hayder, M. Ehtesham; Turkel, Eli; Mankbadi, Reda R.

1993-01-01

The recent efforts to develop accurate numerical schemes for transition and turbulent flows are motivated, among other factors, by the need for accurate prediction of flow noise. The success of developing high speed civil transport plane (HSCT) is contingent upon our understanding and suppression of the jet exhaust noise. The radiated sound can be directly obtained by solving the full (time-dependent) compressible Navier-Stokes equations. However, this requires computational storage that is beyond currently available machines. This difficulty can be overcome by limiting the solution domain to the near field where the jet is nonlinear and then use acoustic analogy (e.g., Lighthill) to relate the far-field noise to the near-field sources. The later requires obtaining the time-dependent flow field. The other difficulty in aeroacoustics computations is that at high Reynolds numbers the turbulent flow has a large range of scales. Direct numerical simulations (DNS) cannot obtain all the scales of motion at high Reynolds number of technological interest. However, it is believed that the large scale structure is more efficient than the small-scale structure in radiating noise. Thus, one can model the small scales and calculate the acoustically active scales. The large scale structure in the noise-producing initial region of the jet can be viewed as a wavelike nature, the net radiated sound is the net cancellation after integration over space. As such, aeroacoustics computations are highly sensitive to errors in computing the sound sources. It is therefore essential to use a high-order numerical scheme to predict the flow field. The present paper presents the first step in a ongoing effort to predict jet noise. The emphasis here is in accurate prediction of the unsteady flow field. We solve the full time-dependent Navier-Stokes equations by a high order finite difference method. Time accurate spatial simulations of both plane and axisymmetric jet are presented. Jet Mach numbers of 1.5 and 2.1 are considered. Reynolds number in the simulations was about a million. Our numerical model is based on the 2-4 scheme by Gottlieb & Turkel. Bayliss et al. applied the 2-4 scheme in boundary layer computations. This scheme was also used by Ragab and Sheen to study the nonlinear development of supersonic instability waves in a mixing layer. In this study, we present two dimensional direct simulation results for both plane and axisymmetric jets. These results are compared with linear theory predictions. These computations were made for near nozzle exit region and velocity in spanwise/azimuthal direction was assumed to be zero.

Improved dynamic analysis method using load-dependent Ritz vectors

NASA Technical Reports Server (NTRS)

Escobedo-Torres, J.; Ricles, J. M.

1993-01-01

The dynamic analysis of large space structures is important in order to predict their behavior under operating conditions. Computer models of large space structures are characterized by having a large number of degrees of freedom, and the computational effort required to carry out the analysis is very large. Conventional methods of solution utilize a subset of the eigenvectors of the system, but for systems with many degrees of freedom, the solution of the eigenproblem is in many cases the most costly phase of the analysis. For this reason, alternate solution methods need to be considered. It is important that the method chosen for the analysis be efficient and that accurate results be obtainable. It is important that the method chosen for the analysis be efficient and that accurate results be obtainable. The load dependent Ritz vector method is presented as an alternative to the classical normal mode methods for obtaining dynamic responses of large space structures. A simplified model of a space station is used to compare results. Results show that the load dependent Ritz vector method predicts the dynamic response better than the classical normal mode method. Even though this alternate method is very promising, further studies are necessary to fully understand its attributes and limitations.

Computational Infrastructure for Geodynamics (CIG)

NASA Astrophysics Data System (ADS)

Gurnis, M.; Kellogg, L. H.; Bloxham, J.; Hager, B. H.; Spiegelman, M.; Willett, S.; Wysession, M. E.; Aivazis, M.

2004-12-01

Solid earth geophysicists have a long tradition of writing scientific software to address a wide range of problems. In particular, computer simulations came into wide use in geophysics during the decade after the plate tectonic revolution. Solution schemes and numerical algorithms that developed in other areas of science, most notably engineering, fluid mechanics, and physics, were adapted with considerable success to geophysics. This software has largely been the product of individual efforts and although this approach has proven successful, its strength for solving problems of interest is now starting to show its limitations as we try to share codes and algorithms or when we want to recombine codes in novel ways to produce new science. With funding from the NSF, the US community has embarked on a Computational Infrastructure for Geodynamics (CIG) that will develop, support, and disseminate community-accessible software for the greater geodynamics community from model developers to end-users. The software is being developed for problems involving mantle and core dynamics, crustal and earthquake dynamics, magma migration, seismology, and other related topics. With a high level of community participation, CIG is leveraging state-of-the-art scientific computing into a suite of open-source tools and codes. The infrastructure that we are now starting to develop will consist of: (a) a coordinated effort to develop reusable, well-documented and open-source geodynamics software; (b) the basic building blocks - an infrastructure layer - of software by which state-of-the-art modeling codes can be quickly assembled; (c) extension of existing software frameworks to interlink multiple codes and data through a superstructure layer; (d) strategic partnerships with the larger world of computational science and geoinformatics; and (e) specialized training and workshops for both the geodynamics and broader Earth science communities. The CIG initiative has already started to leverage and develop long-term strategic partnerships with open source development efforts within the larger thrusts of scientific computing and geoinformatics. These strategic partnerships are essential as the frontier has moved into multi-scale and multi-physics problems in which many investigators now want to use simulation software for data interpretation, data assimilation, and hypothesis testing.

Parallel computation with molecular-motor-propelled agents in nanofabricated networks.

PubMed

Nicolau, Dan V; Lard, Mercy; Korten, Till; van Delft, Falco C M J M; Persson, Malin; Bengtsson, Elina; Månsson, Alf; Diez, Stefan; Linke, Heiner; Nicolau, Dan V

2016-03-08

The combinatorial nature of many important mathematical problems, including nondeterministic-polynomial-time (NP)-complete problems, places a severe limitation on the problem size that can be solved with conventional, sequentially operating electronic computers. There have been significant efforts in conceiving parallel-computation approaches in the past, for example: DNA computation, quantum computation, and microfluidics-based computation. However, these approaches have not proven, so far, to be scalable and practical from a fabrication and operational perspective. Here, we report the foundations of an alternative parallel-computation system in which a given combinatorial problem is encoded into a graphical, modular network that is embedded in a nanofabricated planar device. Exploring the network in a parallel fashion using a large number of independent, molecular-motor-propelled agents then solves the mathematical problem. This approach uses orders of magnitude less energy than conventional computers, thus addressing issues related to power consumption and heat dissipation. We provide a proof-of-concept demonstration of such a device by solving, in a parallel fashion, the small instance {2, 5, 9} of the subset sum problem, which is a benchmark NP-complete problem. Finally, we discuss the technical advances necessary to make our system scalable with presently available technology.

IDEAL: Images Across Domains, Experiments, Algorithms and Learning

NASA Astrophysics Data System (ADS)

Ushizima, Daniela M.; Bale, Hrishikesh A.; Bethel, E. Wes; Ercius, Peter; Helms, Brett A.; Krishnan, Harinarayan; Grinberg, Lea T.; Haranczyk, Maciej; Macdowell, Alastair A.; Odziomek, Katarzyna; Parkinson, Dilworth Y.; Perciano, Talita; Ritchie, Robert O.; Yang, Chao

2016-11-01

Research across science domains is increasingly reliant on image-centric data. Software tools are in high demand to uncover relevant, but hidden, information in digital images, such as those coming from faster next generation high-throughput imaging platforms. The challenge is to analyze the data torrent generated by the advanced instruments efficiently, and provide insights such as measurements for decision-making. In this paper, we overview work performed by an interdisciplinary team of computational and materials scientists, aimed at designing software applications and coordinating research efforts connecting (1) emerging algorithms for dealing with large and complex datasets; (2) data analysis methods with emphasis in pattern recognition and machine learning; and (3) advances in evolving computer architectures. Engineering tools around these efforts accelerate the analyses of image-based recordings, improve reusability and reproducibility, scale scientific procedures by reducing time between experiments, increase efficiency, and open opportunities for more users of the imaging facilities. This paper describes our algorithms and software tools, showing results across image scales, demonstrating how our framework plays a role in improving image understanding for quality control of existent materials and discovery of new compounds.

Global flexibility--shop floor flexibility: what's a worker to do?

PubMed

Forrant, R

1999-01-01

For several years new forms of work organization have been introduced by U.S. management to cut labor costs, improve productivity, and increase their shop floor control. Corporations have also invested in computer-controlled machinery in an effort to eliminate large numbers of skilled blue-collar workers and to decrease their reliance on the tacit knowledge of such workers. Once seemingly secure jobs in diverse industries like airplanes, jet engines, machine tools, and computer chips, are no longer so stable. In an effort to expand their global reach and reorganize the workplace, managers are able to capitalize on two conflicted and conflicting attitudes among the workforce: the first, workers most deep-seated fear, the loss of a permanent job; the second, their aspirations to contribute their knowledge and skills in a positive way on the shop floor. In this article the reorganization of work at two western Massachusetts metalworking companies is described. What distinguishes these cases is the central role that the union played in the organized plant and the workers played in both plants to improve production and at least for now preserve jobs.

Bathymetric map and area/capacity table for Castle Lake, Washington

USGS Publications Warehouse

Mosbrucker, Adam R.; Spicer, Kurt R.

2017-11-14

The May 18, 1980, eruption of Mount St. Helens produced a 2.5-cubic-kilometer debris avalanche that dammed South Fork Castle Creek, causing Castle Lake to form behind a 20-meter-tall blockage. Risk of a catastrophic breach of the newly impounded lake led to outlet channel stabilization work, aggressive monitoring programs, mapping efforts, and blockage stability studies. Despite relatively large uncertainty, early mapping efforts adequately supported several lake breakout models, but have limited applicability to current lake monitoring and hazard assessment. Here, we present the results of a bathymetric survey conducted in August 2012 with the purpose of (1) verifying previous volume estimates, (2) computing an area/capacity table, and (3) producing a bathymetric map. Our survey found seasonal lake volume ranges between 21.0 and 22.6 million cubic meters with a fundamental vertical accuracy representing 0.88 million cubic meters. Lake surface area ranges between 1.13 and 1.16 square kilometers. Relationships developed by our results allow the computation of lake volume from near real-time lake elevation measurements or from remotely sensed imagery.

Respiratory effort correction strategies to improve the reproducibility of lung expansion measurements

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

Du, Kaifang; Reinhardt, Joseph M.; Christensen, Gary E.

2013-12-15

Purpose: Four-dimensional computed tomography (4DCT) can be used to make measurements of pulmonary function longitudinally. The sensitivity of such measurements to identify change depends on measurement uncertainty. Previously, intrasubject reproducibility of Jacobian-based measures of lung tissue expansion was studied in two repeat prior-RT 4DCT human acquisitions. Difference in respiratory effort such as breathing amplitude and frequency may affect longitudinal function assessment. In this study, the authors present normalization schemes that correct ventilation images for variations in respiratory effort and assess the reproducibility improvement after effort correction.Methods: Repeat 4DCT image data acquired within a short time interval from 24 patients priormore » to radiation therapy (RT) were used for this analysis. Using a tissue volume preserving deformable image registration algorithm, Jacobian ventilation maps in two scanning sessions were computed and compared on the same coordinate for reproducibility analysis. In addition to computing the ventilation maps from end expiration to end inspiration, the authors investigated the effort normalization strategies using other intermediated inspiration phases upon the principles of equivalent tidal volume (ETV) and equivalent lung volume (ELV). Scatter plots and mean square error of the repeat ventilation maps and the Jacobian ratio map were generated for four conditions: no effort correction, global normalization, ETV, and ELV. In addition, gamma pass rate was calculated from a modified gamma index evaluation between two ventilation maps, using acceptance criterions of 2 mm distance-to-agreement and 5% ventilation difference.Results: The pattern of regional pulmonary ventilation changes as lung volume changes. All effort correction strategies improved reproducibility when changes in respiratory effort were greater than 150 cc (p < 0.005 with regard to the gamma pass rate). Improvement of reproducibility was correlated with respiratory effort difference (R = 0.744 for ELV in the cohort with tidal volume difference greater than 100 cc). In general for all subjects, global normalization, ETV and ELV significantly improved reproducibility compared to no effort correction (p = 0.009, 0.002, 0.005 respectively). When tidal volume difference was small (less than 100 cc), none of the three effort correction strategies improved reproducibility significantly (p = 0.52, 0.46, 0.46 respectively). For the cohort (N = 13) with tidal volume difference greater than 100 cc, the average gamma pass rate improves from 57.3% before correction to 66.3% after global normalization, and 76.3% after ELV. ELV was found to be significantly better than global normalization (p = 0.04 for all subjects, and p = 0.003 for the cohort with tidal volume difference greater than 100 cc).Conclusions: All effort correction strategies improve the reproducibility of the authors' pulmonary ventilation measures, and the improvement of reproducibility is highly correlated with the changes in respiratory effort. ELV gives better results as effort difference increase, followed by ETV, then global. However, based on the spatial and temporal heterogeneity in the lung expansion rate, a single scaling factor (e.g., global normalization) appears to be less accurate to correct the ventilation map when changes in respiratory effort are large.« less

Aggregating Data for Computational Toxicology Applications ...

EPA Pesticide Factsheets

Computational toxicology combines data from high-throughput test methods, chemical structure analyses and other biological domains (e.g., genes, proteins, cells, tissues) with the goals of predicting and understanding the underlying mechanistic causes of chemical toxicity and for predicting toxicity of new chemicals and products. A key feature of such approaches is their reliance on knowledge extracted from large collections of data and data sets in computable formats. The U.S. Environmental Protection Agency (EPA) has developed a large data resource called ACToR (Aggregated Computational Toxicology Resource) to support these data-intensive efforts. ACToR comprises four main repositories: core ACToR (chemical identifiers and structures, and summary data on hazard, exposure, use, and other domains), ToxRefDB (Toxicity Reference Database, a compilation of detailed in vivo toxicity data from guideline studies), ExpoCastDB (detailed human exposure data from observational studies of selected chemicals), and ToxCastDB (data from high-throughput screening programs, including links to underlying biological information related to genes and pathways). The EPA DSSTox (Distributed Structure-Searchable Toxicity) program provides expert-reviewed chemical structures and associated information for these and other high-interest public inventories. Overall, the ACToR system contains information on about 400,000 chemicals from 1100 different sources. The entire system is built usi

Engineering research, development and technology FY99

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

Langland, R T

The growth of computer power and connectivity, together with advances in wireless sensing and communication technologies, is transforming the field of complex distributed systems. The ability to deploy large numbers of sensors with a rapid, broadband communication system will enable high-fidelity, near real-time monitoring of complex systems. These technological developments will provide unprecedented insight into the actual performance of engineered and natural environment systems, enable the evolution of many new types of engineered systems for monitoring and detection, and enhance our ability to perform improved and validated large-scale simulations of complex systems. One of the challenges facing engineering is tomore » develop methodologies to exploit the emerging information technologies. Particularly important will be the ability to assimilate measured data into the simulation process in a way which is much more sophisticated than current, primarily ad hoc procedures. The reports contained in this section on the Center for Complex Distributed Systems describe activities related to the integrated engineering of large complex systems. The first three papers describe recent developments for each link of the integrated engineering process for large structural systems. These include (1) the development of model-based signal processing algorithms which will formalize the process of coupling measurements and simulation and provide a rigorous methodology for validation and update of computational models; (2) collaborative efforts with faculty at the University of California at Berkeley on the development of massive simulation models for the earth and large bridge structures; and (3) the development of wireless data acquisition systems which provide a practical means of monitoring large systems like the National Ignition Facility (NIF) optical support structures. These successful developments are coming to a confluence in the next year with applications to NIF structural characterizations and analysis of large bridge structures for the State of California. Initial feasibility investigations into the development of monitoring and detection systems are described in the papers on imaging of underground structures with ground-penetrating radar, and the use of live insects as sensor platforms. These efforts are establishing the basic performance characteristics essential to the decision process for future development of sensor arrays for information gathering related to national security.« less

Verbal Synchrony and Action Dynamics in Large Groups

PubMed Central

von Zimmermann, Jorina; Richardson, Daniel C.

2016-01-01

While synchronized movement has been shown to increase liking and feelings of togetherness between people, we investigated whether collective speaking in time would change the way that larger groups played a video game together. Anthropologists have speculated that the function of interpersonal coordination in dance, chants, and singing is not just to produce warm, affiliative feelings, but also to improve group action. The group that chants and dances together hunts well together. Direct evidence for this is sparse, as research so far has mainly studied pairs, the effects of coordinated physical movement, and measured cooperation and affiliative decisions. In our experiment, large groups of people were given response handsets to play a computer game together, in which only joint coordinative efforts lead to success. Before playing, the synchrony of their verbal behavior was manipulated. After the game, we measured group members’ affiliation toward their group, their performance on a memory task, and the way in which they played the group action task. We found that verbal synchrony in large groups produced affiliation, enhanced memory performance, and increased group members’ coordinative efforts. Our evidence suggests that the effects of synchrony are stable across modalities, can be generalized to larger groups and have consequences for action coordination. PMID:28082944

System-Level Virtualization Research at Oak Ridge National Laboratory

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

Scott, Stephen L; Vallee, Geoffroy R; Naughton, III, Thomas J

2010-01-01

System-level virtualization is today enjoying a rebirth as a technique to effectively share what were then considered large computing resources to subsequently fade from the spotlight as individual workstations gained in popularity with a one machine - one user approach. One reason for this resurgence is that the simple workstation has grown in capability to rival that of anything available in the past. Thus, computing centers are again looking at the price/performance benefit of sharing that single computing box via server consolidation. However, industry is only concentrating on the benefits of using virtualization for server consolidation (enterprise computing) whereas ourmore » interest is in leveraging virtualization to advance high-performance computing (HPC). While these two interests may appear to be orthogonal, one consolidating multiple applications and users on a single machine while the other requires all the power from many machines to be dedicated solely to its purpose, we propose that virtualization does provide attractive capabilities that may be exploited to the benefit of HPC interests. This does raise the two fundamental questions of: is the concept of virtualization (a machine sharing technology) really suitable for HPC and if so, how does one go about leveraging these virtualization capabilities for the benefit of HPC. To address these questions, this document presents ongoing studies on the usage of system-level virtualization in a HPC context. These studies include an analysis of the benefits of system-level virtualization for HPC, a presentation of research efforts based on virtualization for system availability, and a presentation of research efforts for the management of virtual systems. The basis for this document was material presented by Stephen L. Scott at the Collaborative and Grid Computing Technologies meeting held in Cancun, Mexico on April 12-14, 2007.« less

Heterogeneous computing architecture for fast detection of SNP-SNP interactions.

PubMed

Sluga, Davor; Curk, Tomaz; Zupan, Blaz; Lotric, Uros

2014-06-25

The extent of data in a typical genome-wide association study (GWAS) poses considerable computational challenges to software tools for gene-gene interaction discovery. Exhaustive evaluation of all interactions among hundreds of thousands to millions of single nucleotide polymorphisms (SNPs) may require weeks or even months of computation. Massively parallel hardware within a modern Graphic Processing Unit (GPU) and Many Integrated Core (MIC) coprocessors can shorten the run time considerably. While the utility of GPU-based implementations in bioinformatics has been well studied, MIC architecture has been introduced only recently and may provide a number of comparative advantages that have yet to be explored and tested. We have developed a heterogeneous, GPU and Intel MIC-accelerated software module for SNP-SNP interaction discovery to replace the previously single-threaded computational core in the interactive web-based data exploration program SNPsyn. We report on differences between these two modern massively parallel architectures and their software environments. Their utility resulted in an order of magnitude shorter execution times when compared to the single-threaded CPU implementation. GPU implementation on a single Nvidia Tesla K20 runs twice as fast as that for the MIC architecture-based Xeon Phi P5110 coprocessor, but also requires considerably more programming effort. General purpose GPUs are a mature platform with large amounts of computing power capable of tackling inherently parallel problems, but can prove demanding for the programmer. On the other hand the new MIC architecture, albeit lacking in performance reduces the programming effort and makes it up with a more general architecture suitable for a wider range of problems.

Heterogeneous computing architecture for fast detection of SNP-SNP interactions

PubMed Central

2014-01-01

Background The extent of data in a typical genome-wide association study (GWAS) poses considerable computational challenges to software tools for gene-gene interaction discovery. Exhaustive evaluation of all interactions among hundreds of thousands to millions of single nucleotide polymorphisms (SNPs) may require weeks or even months of computation. Massively parallel hardware within a modern Graphic Processing Unit (GPU) and Many Integrated Core (MIC) coprocessors can shorten the run time considerably. While the utility of GPU-based implementations in bioinformatics has been well studied, MIC architecture has been introduced only recently and may provide a number of comparative advantages that have yet to be explored and tested. Results We have developed a heterogeneous, GPU and Intel MIC-accelerated software module for SNP-SNP interaction discovery to replace the previously single-threaded computational core in the interactive web-based data exploration program SNPsyn. We report on differences between these two modern massively parallel architectures and their software environments. Their utility resulted in an order of magnitude shorter execution times when compared to the single-threaded CPU implementation. GPU implementation on a single Nvidia Tesla K20 runs twice as fast as that for the MIC architecture-based Xeon Phi P5110 coprocessor, but also requires considerably more programming effort. Conclusions General purpose GPUs are a mature platform with large amounts of computing power capable of tackling inherently parallel problems, but can prove demanding for the programmer. On the other hand the new MIC architecture, albeit lacking in performance reduces the programming effort and makes it up with a more general architecture suitable for a wider range of problems. PMID:24964802

Proposed Directions for Research in Computer-Based Education.

ERIC Educational Resources Information Center

Waugh, Michael L.

Several directions for potential research efforts in the field of computer-based education (CBE) are discussed. (For the purposes of this paper, CBE is defined as any use of computers to promote learning with no intended inference as to the specific nature or organization of the educational application under discussion.) Efforts should be directed…

Reprocessing Multiyear GPS Data from Continuously Operating Reference Stations on Cloud Computing Platform

NASA Astrophysics Data System (ADS)

Yoon, S.

2016-12-01

To define geodetic reference frame using GPS data collected by Continuously Operating Reference Stations (CORS) network, historical GPS data needs to be reprocessed regularly. Reprocessing GPS data collected by upto 2000 CORS sites for the last two decades requires a lot of computational resource. At National Geodetic Survey (NGS), there has been one completed reprocessing in 2011, and currently, the second reprocessing is undergoing. For the first reprocessing effort, in-house computing resource was utilized. In the current second reprocessing effort, outsourced cloud computing platform is being utilized. In this presentation, the outline of data processing strategy at NGS is described as well as the effort to parallelize the data processing procedure in order to maximize the benefit of the cloud computing. The time and cost savings realized by utilizing cloud computing approach will also be discussed.

Characterizing genomic alterations in cancer by complementary functional associations | Office of Cancer Genomics

Cancer.gov

Systematic efforts to sequence the cancer genome have identified large numbers of mutations and copy number alterations in human cancers. However, elucidating the functional consequences of these variants, and their interactions to drive or maintain oncogenic states, remains a challenge in cancer research. We developed REVEALER, a computational method that identifies combinations of mutually exclusive genomic alterations correlated with functional phenotypes, such as the activation or gene dependency of oncogenic pathways or sensitivity to a drug treatment.

Message from the ISCB: ISCB Ebola award for important future research on the computational biology of Ebola virus.

PubMed

Karp, Peter D; Berger, Bonnie; Kovats, Diane; Lengauer, Thomas; Linial, Michal; Sabeti, Pardis; Hide, Winston; Rost, Burkhard

2015-02-15

Speed is of the essence in combating Ebola; thus, computational approaches should form a significant component of Ebola research. As for the development of any modern drug, computational biology is uniquely positioned to contribute through comparative analysis of the genome sequences of Ebola strains and three-dimensional protein modeling. Other computational approaches to Ebola may include large-scale docking studies of Ebola proteins with human proteins and with small-molecule libraries, computational modeling of the spread of the virus, computational mining of the Ebola literature and creation of a curated Ebola database. Taken together, such computational efforts could significantly accelerate traditional scientific approaches. In recognition of the need for important and immediate solutions from the field of computational biology against Ebola, the International Society for Computational Biology (ISCB) announces a prize for an important computational advance in fighting the Ebola virus. ISCB will confer the ISCB Fight against Ebola Award, along with a prize of US$2000, at its July 2016 annual meeting (ISCB Intelligent Systems for Molecular Biology 2016, Orlando, FL). dkovats@iscb.org or rost@in.tum.de. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Restricted access Improved hydrogeophysical characterization and monitoring through parallel modeling and inversion of time-domain resistivity andinduced-polarization data

USGS Publications Warehouse

Johnson, Timothy C.; Versteeg, Roelof J.; Ward, Andy; Day-Lewis, Frederick D.; Revil, André

2010-01-01

Electrical geophysical methods have found wide use in the growing discipline of hydrogeophysics for characterizing the electrical properties of the subsurface and for monitoring subsurface processes in terms of the spatiotemporal changes in subsurface conductivity, chargeability, and source currents they govern. Presently, multichannel and multielectrode data collections systems can collect large data sets in relatively short periods of time. Practitioners, however, often are unable to fully utilize these large data sets and the information they contain because of standard desktop-computer processing limitations. These limitations can be addressed by utilizing the storage and processing capabilities of parallel computing environments. We have developed a parallel distributed-memory forward and inverse modeling algorithm for analyzing resistivity and time-domain induced polar-ization (IP) data. The primary components of the parallel computations include distributed computation of the pole solutions in forward mode, distributed storage and computation of the Jacobian matrix in inverse mode, and parallel execution of the inverse equation solver. We have tested the corresponding parallel code in three efforts: (1) resistivity characterization of the Hanford 300 Area Integrated Field Research Challenge site in Hanford, Washington, U.S.A., (2) resistivity characterization of a volcanic island in the southern Tyrrhenian Sea in Italy, and (3) resistivity and IP monitoring of biostimulation at a Superfund site in Brandywine, Maryland, U.S.A. Inverse analysis of each of these data sets would be limited or impossible in a standard serial computing environment, which underscores the need for parallel high-performance computing to fully utilize the potential of electrical geophysical methods in hydrogeophysical applications.

Development of the NASA/FLAGRO computer program for analysis of airframe structures

NASA Technical Reports Server (NTRS)

Forman, R. G.; Shivakumar, V.; Newman, J. C., Jr.

1994-01-01

The NASA/FLAGRO (NASGRO) computer program was developed for fracture control analysis of space hardware and is currently the standard computer code in NASA, the U.S. Air Force, and the European Agency (ESA) for this purpose. The significant attributes of the NASGRO program are the numerous crack case solutions, the large materials file, the improved growth rate equation based on crack closure theory, and the user-friendly promptive input features. In support of the National Aging Aircraft Research Program (NAARP); NASGRO is being further developed to provide advanced state-of-the-art capability for damage tolerance and crack growth analysis of aircraft structural problems, including mechanical systems and engines. The project currently involves a cooperative development effort by NASA, FAA, and ESA. The primary tasks underway are the incorporation of advanced methodology for crack growth rate retardation resulting from spectrum loading and improved analysis for determining crack instability. Also, the current weight function solutions in NASGRO or nonlinear stress gradient problems are being extended to more crack cases, and the 2-d boundary integral routine for stress analysis and stress-intensity factor solutions is being extended to 3-d problems. Lastly, effort is underway to enhance the program to operate on personal computers and work stations in a Windows environment. Because of the increasing and already wide usage of NASGRO, the code offers an excellent mechanism for technology transfer for new fatigue and fracture mechanics capabilities developed within NAARP.

Technology and Sexuality--What's the Connection? Addressing Youth Sexualities in Efforts to Increase Girls' Participation in Computing

ERIC Educational Resources Information Center

Ashcraft, Catherine

2015-01-01

To date, girls and women are significantly underrepresented in computer science and technology. Concerns about this underrepresentation have sparked a wealth of educational efforts to promote girls' participation in computing, but these programs have demonstrated limited impact on reversing current trends. This paper argues that this is, in part,…

Fast Katz and Commuters: Efficient Estimation of Social Relatedness in Large Networks

NASA Astrophysics Data System (ADS)

Esfandiar, Pooya; Bonchi, Francesco; Gleich, David F.; Greif, Chen; Lakshmanan, Laks V. S.; On, Byung-Won

Motivated by social network data mining problems such as link prediction and collaborative filtering, significant research effort has been devoted to computing topological measures including the Katz score and the commute time. Existing approaches typically approximate all pairwise relationships simultaneously. In this paper, we are interested in computing: the score for a single pair of nodes, and the top-k nodes with the best scores from a given source node. For the pairwise problem, we apply an iterative algorithm that computes upper and lower bounds for the measures we seek. This algorithm exploits a relationship between the Lanczos process and a quadrature rule. For the top-k problem, we propose an algorithm that only accesses a small portion of the graph and is related to techniques used in personalized PageRank computing. To test the scalability and accuracy of our algorithms we experiment with three real-world networks and find that these algorithms run in milliseconds to seconds without any preprocessing.

Role of computational fluid dynamics in unsteady aerodynamics for aeroelasticity

NASA Technical Reports Server (NTRS)

Guruswamy, Guru P.; Goorjian, Peter M.

1989-01-01

In the last two decades there have been extensive developments in computational unsteady transonic aerodynamics. Such developments are essential since the transonic regime plays an important role in the design of modern aircraft. Therefore, there has been a large effort to develop computational tools with which to accurately perform flutter analysis at transonic speeds. In the area of Computational Fluid Dynamics (CFD), unsteady transonic aerodynamics are characterized by the feature of modeling the motion of shock waves over aerodynamic bodies, such as wings. This modeling requires the solution of nonlinear partial differential equations. Most advanced codes such as XTRAN3S use the transonic small perturbation equation. Currently, XTRAN3S is being used for generic research in unsteady aerodynamics and aeroelasticity of almost full aircraft configurations. Use of Euler/Navier Stokes equations for simple typical sections has just begun. A brief history of the development of CFD for aeroelastic applications is summarized. The development of unsteady transonic aerodynamics and aeroelasticity are also summarized.

Fast katz and commuters : efficient estimation of social relatedness in large networks.

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

On, Byung-Won; Lakshmanan, Laks V. S.; Greif, Chen

Motivated by social network data mining problems such as link prediction and collaborative filtering, significant research effort has been devoted to computing topological measures including the Katz score and the commute time. Existing approaches typically approximate all pairwise relationships simultaneously. In this paper, we are interested in computing: the score for a single pair of nodes, and the top-k nodes with the best scores from a given source node. For the pairwise problem, we apply an iterative algorithm that computes upper and lower bounds for the measures we seek. This algorithm exploits a relationship between the Lanczos process and amore » quadrature rule. For the top-k problem, we propose an algorithm that only accesses a small portion of the graph and is related to techniques used in personalized PageRank computing. To test the scalability and accuracy of our algorithms we experiment with three real-world networks and find that these algorithms run in milliseconds to seconds without any preprocessing.« less

Large-scale detection of repetitions

PubMed Central

Smyth, W. F.

2014-01-01

Combinatorics on words began more than a century ago with a demonstration that an infinitely long string with no repetitions could be constructed on an alphabet of only three letters. Computing all the repetitions (such as ⋯TTT⋯ or ⋯CGACGA⋯ ) in a given string x of length n is one of the oldest and most important problems of computational stringology, requiring time in the worst case. About a dozen years ago, it was discovered that repetitions can be computed as a by-product of the Θ(n)-time computation of all the maximal periodicities or runs in x. However, even though the computation is linear, it is also brute force: global data structures, such as the suffix array, the longest common prefix array and the Lempel–Ziv factorization, need to be computed in a preprocessing phase. Furthermore, all of this effort is required despite the fact that the expected number of runs in a string is generally a small fraction of the string length. In this paper, I explore the possibility that repetitions (perhaps also other regularities in strings) can be computed in a manner commensurate with the size of the output. PMID:24751872

Computational modeling of neural plasticity for self-organization of neural networks.

PubMed

Chrol-Cannon, Joseph; Jin, Yaochu

2014-11-01

Self-organization in biological nervous systems during the lifetime is known to largely occur through a process of plasticity that is dependent upon the spike-timing activity in connected neurons. In the field of computational neuroscience, much effort has been dedicated to building up computational models of neural plasticity to replicate experimental data. Most recently, increasing attention has been paid to understanding the role of neural plasticity in functional and structural neural self-organization, as well as its influence on the learning performance of neural networks for accomplishing machine learning tasks such as classification and regression. Although many ideas and hypothesis have been suggested, the relationship between the structure, dynamics and learning performance of neural networks remains elusive. The purpose of this article is to review the most important computational models for neural plasticity and discuss various ideas about neural plasticity's role. Finally, we suggest a few promising research directions, in particular those along the line that combines findings in computational neuroscience and systems biology, and their synergetic roles in understanding learning, memory and cognition, thereby bridging the gap between computational neuroscience, systems biology and computational intelligence. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Inductive knowledge acquisition experience with commercial tools for space shuttle main engine testing

NASA Technical Reports Server (NTRS)

Modesitt, Kenneth L.

1990-01-01

Since 1984, an effort has been underway at Rocketdyne, manufacturer of the Space Shuttle Main Engine (SSME), to automate much of the analysis procedure conducted after engine test firings. Previously published articles at national and international conferences have contained the context of and justification for this effort. Here, progress is reported in building the full system, including the extensions of integrating large databases with the system, known as Scotty. Inductive knowledge acquisition has proven itself to be a key factor in the success of Scotty. The combination of a powerful inductive expert system building tool (ExTran), a relational data base management system (Reliance), and software engineering principles and Computer-Assisted Software Engineering (CASE) tools makes for a practical, useful and state-of-the-art application of an expert system.

Finding Our Way through Phenotypes

PubMed Central

Deans, Andrew R.; Lewis, Suzanna E.; Huala, Eva; Anzaldo, Salvatore S.; Ashburner, Michael; Balhoff, James P.; Blackburn, David C.; Blake, Judith A.; Burleigh, J. Gordon; Chanet, Bruno; Cooper, Laurel D.; Courtot, Mélanie; Csösz, Sándor; Cui, Hong; Dahdul, Wasila; Das, Sandip; Dececchi, T. Alexander; Dettai, Agnes; Diogo, Rui; Druzinsky, Robert E.; Dumontier, Michel; Franz, Nico M.; Friedrich, Frank; Gkoutos, George V.; Haendel, Melissa; Harmon, Luke J.; Hayamizu, Terry F.; He, Yongqun; Hines, Heather M.; Ibrahim, Nizar; Jackson, Laura M.; Jaiswal, Pankaj; James-Zorn, Christina; Köhler, Sebastian; Lecointre, Guillaume; Lapp, Hilmar; Lawrence, Carolyn J.; Le Novère, Nicolas; Lundberg, John G.; Macklin, James; Mast, Austin R.; Midford, Peter E.; Mikó, István; Mungall, Christopher J.; Oellrich, Anika; Osumi-Sutherland, David; Parkinson, Helen; Ramírez, Martín J.; Richter, Stefan; Robinson, Peter N.; Ruttenberg, Alan; Schulz, Katja S.; Segerdell, Erik; Seltmann, Katja C.; Sharkey, Michael J.; Smith, Aaron D.; Smith, Barry; Specht, Chelsea D.; Squires, R. Burke; Thacker, Robert W.; Thessen, Anne; Fernandez-Triana, Jose; Vihinen, Mauno; Vize, Peter D.; Vogt, Lars; Wall, Christine E.; Walls, Ramona L.; Westerfeld, Monte; Wharton, Robert A.; Wirkner, Christian S.; Woolley, James B.; Yoder, Matthew J.; Zorn, Aaron M.; Mabee, Paula

2015-01-01

Despite a large and multifaceted effort to understand the vast landscape of phenotypic data, their current form inhibits productive data analysis. The lack of a community-wide, consensus-based, human- and machine-interpretable language for describing phenotypes and their genomic and environmental contexts is perhaps the most pressing scientific bottleneck to integration across many key fields in biology, including genomics, systems biology, development, medicine, evolution, ecology, and systematics. Here we survey the current phenomics landscape, including data resources and handling, and the progress that has been made to accurately capture relevant data descriptions for phenotypes. We present an example of the kind of integration across domains that computable phenotypes would enable, and we call upon the broader biology community, publishers, and relevant funding agencies to support efforts to surmount today's data barriers and facilitate analytical reproducibility. PMID:25562316

Finding our way through phenotypes.

PubMed

Deans, Andrew R; Lewis, Suzanna E; Huala, Eva; Anzaldo, Salvatore S; Ashburner, Michael; Balhoff, James P; Blackburn, David C; Blake, Judith A; Burleigh, J Gordon; Chanet, Bruno; Cooper, Laurel D; Courtot, Mélanie; Csösz, Sándor; Cui, Hong; Dahdul, Wasila; Das, Sandip; Dececchi, T Alexander; Dettai, Agnes; Diogo, Rui; Druzinsky, Robert E; Dumontier, Michel; Franz, Nico M; Friedrich, Frank; Gkoutos, George V; Haendel, Melissa; Harmon, Luke J; Hayamizu, Terry F; He, Yongqun; Hines, Heather M; Ibrahim, Nizar; Jackson, Laura M; Jaiswal, Pankaj; James-Zorn, Christina; Köhler, Sebastian; Lecointre, Guillaume; Lapp, Hilmar; Lawrence, Carolyn J; Le Novère, Nicolas; Lundberg, John G; Macklin, James; Mast, Austin R; Midford, Peter E; Mikó, István; Mungall, Christopher J; Oellrich, Anika; Osumi-Sutherland, David; Parkinson, Helen; Ramírez, Martín J; Richter, Stefan; Robinson, Peter N; Ruttenberg, Alan; Schulz, Katja S; Segerdell, Erik; Seltmann, Katja C; Sharkey, Michael J; Smith, Aaron D; Smith, Barry; Specht, Chelsea D; Squires, R Burke; Thacker, Robert W; Thessen, Anne; Fernandez-Triana, Jose; Vihinen, Mauno; Vize, Peter D; Vogt, Lars; Wall, Christine E; Walls, Ramona L; Westerfeld, Monte; Wharton, Robert A; Wirkner, Christian S; Woolley, James B; Yoder, Matthew J; Zorn, Aaron M; Mabee, Paula

2015-01-01

Despite a large and multifaceted effort to understand the vast landscape of phenotypic data, their current form inhibits productive data analysis. The lack of a community-wide, consensus-based, human- and machine-interpretable language for describing phenotypes and their genomic and environmental contexts is perhaps the most pressing scientific bottleneck to integration across many key fields in biology, including genomics, systems biology, development, medicine, evolution, ecology, and systematics. Here we survey the current phenomics landscape, including data resources and handling, and the progress that has been made to accurately capture relevant data descriptions for phenotypes. We present an example of the kind of integration across domains that computable phenotypes would enable, and we call upon the broader biology community, publishers, and relevant funding agencies to support efforts to surmount today's data barriers and facilitate analytical reproducibility.

Computer simulation and performance assessment of the packet-data service of the Aeronautical Mobile Satellite Service (AMSS)

NASA Technical Reports Server (NTRS)

Ferzali, Wassim; Zacharakis, Vassilis; Upadhyay, Triveni; Weed, Dennis; Burke, Gregory

1995-01-01

The ICAO Aeronautical Mobile Communications Panel (AMCP) completed the drafting of the Aeronautical Mobile Satellite Service (AMSS) Standards and Recommended Practices (SARP's) and the associated Guidance Material and submitted these documents to ICAO Air Navigation Commission (ANC) for ratification in May 1994. This effort, encompassed an extensive, multi-national SARP's validation. As part of this activity, the US Federal Aviation Administration (FAA) sponsored an effort to validate the SARP's via computer simulation. This paper provides a description of this effort. Specifically, it describes: (1) the approach selected for the creation of a high-fidelity AMSS computer model; (2) the test traffic generation scenarios; and (3) the resultant AMSS performance assessment. More recently, the AMSS computer model was also used to provide AMSS performance statistics in support of the RTCA standardization activities. This paper describes this effort as well.

High Speed Jet Noise Prediction Using Large Eddy Simulation

NASA Technical Reports Server (NTRS)

Lele, Sanjiva K.

2002-01-01

Current methods for predicting the noise of high speed jets are largely empirical. These empirical methods are based on the jet noise data gathered by varying primarily the jet flow speed, and jet temperature for a fixed nozzle geometry. Efforts have been made to correlate the noise data of co-annular (multi-stream) jets and for the changes associated with the forward flight within these empirical correlations. But ultimately these emipirical methods fail to provide suitable guidance in the selection of new, low-noise nozzle designs. This motivates the development of a new class of prediction methods which are based on computational simulations, in an attempt to remove the empiricism of the present day noise predictions.

Parametric modeling studies of turbulent non-premixed jet flames with thin reaction zones

NASA Astrophysics Data System (ADS)

Wang, Haifeng

2013-11-01

The Sydney piloted jet flame series (Flames L, B, and M) feature thinner reaction zones and hence impose greater challenges to modeling than the Sanida Piloted jet flames (Flames D, E, and F). Recently, the Sydney flames received renewed interest due to these challenges. Several new modeling efforts have emerged. However, no systematic parametric modeling studies have been reported for the Sydney flames. A large set of modeling computations of the Sydney flames is presented here by using the coupled large eddy simulation (LES)/probability density function (PDF) method. Parametric studies are performed to gain insight into the model performance, its sensitivity and the effect of numerics.

Semi-Empirical Modeling of SLD Physics

NASA Technical Reports Server (NTRS)

Wright, William B.; Potapczuk, Mark G.

2004-01-01

The effects of supercooled large droplets (SLD) in icing have been an area of much interest in recent years. As part of this effort, the assumptions used for ice accretion software have been reviewed. A literature search was performed to determine advances from other areas of research that could be readily incorporated. Experimental data in the SLD regime was also analyzed. A semi-empirical computational model is presented which incorporates first order physical effects of large droplet phenomena into icing software. This model has been added to the LEWICE software. Comparisons are then made to SLD experimental data that has been collected to date. Results will be presented for the comparison of water collection efficiency, ice shape and ice mass.

Wasatch: An architecture-proof multiphysics development environment using a Domain Specific Language and graph theory

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

Saad, Tony; Sutherland, James C.

To address the coding and software challenges of modern hybrid architectures, we propose an approach to multiphysics code development for high-performance computing. This approach is based on using a Domain Specific Language (DSL) in tandem with a directed acyclic graph (DAG) representation of the problem to be solved that allows runtime algorithm generation. When coupled with a large-scale parallel framework, the result is a portable development framework capable of executing on hybrid platforms and handling the challenges of multiphysics applications. In addition, we share our experience developing a code in such an environment – an effort that spans an interdisciplinarymore » team of engineers and computer scientists.« less

Wasatch: An architecture-proof multiphysics development environment using a Domain Specific Language and graph theory

DOE PAGES

Saad, Tony; Sutherland, James C.

2016-05-04

To address the coding and software challenges of modern hybrid architectures, we propose an approach to multiphysics code development for high-performance computing. This approach is based on using a Domain Specific Language (DSL) in tandem with a directed acyclic graph (DAG) representation of the problem to be solved that allows runtime algorithm generation. When coupled with a large-scale parallel framework, the result is a portable development framework capable of executing on hybrid platforms and handling the challenges of multiphysics applications. In addition, we share our experience developing a code in such an environment – an effort that spans an interdisciplinarymore » team of engineers and computer scientists.« less

An Integrated Unix-based CAD System for the Design and Testing of Custom VLSI Chips

NASA Technical Reports Server (NTRS)

Deutsch, L. J.

1985-01-01

A computer aided design (CAD) system that is being used at the Jet Propulsion Laboratory for the design of custom and semicustom very large scale integrated (VLSI) chips is described. The system consists of a Digital Equipment Corporation VAX computer with the UNIX operating system and a collection of software tools for the layout, simulation, and verification of microcircuits. Most of these tools were written by the academic community and are, therefore, available to JPL at little or no cost. Some small pieces of software have been written in-house in order to make all the tools interact with each other with a minimal amount of effort on the part of the designer.

Effects of forebody geometry on subsonic boundary-layer stability

NASA Technical Reports Server (NTRS)

Dodbele, Simha S.

1990-01-01

As part of an effort to develop computational techniques for design of natural laminar flow fuselages, a computational study was made of the effect of forebody geometry on laminar boundary layer stability on axisymmetric body shapes. The effects of nose radius on the stability of the incompressible laminar boundary layer was computationally investigated using linear stability theory for body length Reynolds numbers representative of small and medium-sized airplanes. The steepness of the pressure gradient and the value of the minimum pressure (both functions of fineness ratio) govern the stability of laminar flow possible on an axisymmetric body at a given Reynolds number. It was found that to keep the laminar boundary layer stable for extended lengths, it is important to have a small nose radius. However, nose shapes with extremely small nose radii produce large pressure peaks at off-design angles of attack and can produce vortices which would adversely affect transition.

Compound matrices

NASA Astrophysics Data System (ADS)

Kravvaritis, Christos; Mitrouli, Marilena

2009-02-01

This paper studies the possibility to calculate efficiently compounds of real matrices which have a special form or structure. The usefulness of such an effort lies in the fact that the computation of compound matrices, which is generally noneffective due to its high complexity, is encountered in several applications. A new approach for computing the Singular Value Decompositions (SVD's) of the compounds of a matrix is proposed by establishing the equality (up to a permutation) between the compounds of the SVD of a matrix and the SVD's of the compounds of the matrix. The superiority of the new idea over the standard method is demonstrated. Similar approaches with some limitations can be adopted for other matrix factorizations, too. Furthermore, formulas for the n - 1 compounds of Hadamard matrices are derived, which dodge the strenuous computations of the respective numerous large determinants. Finally, a combinatorial counting technique for finding the compounds of diagonal matrices is illustrated.

Unsteady Analysis of Separated Aerodynamic Flows Using an Unstructured Multigrid Algorithm

NASA Technical Reports Server (NTRS)

Pelaez, Juan; Mavriplis, Dimitri J.; Kandil, Osama

2001-01-01

An implicit method for the computation of unsteady flows on unstructured grids is presented. The resulting nonlinear system of equations is solved at each time step using an agglomeration multigrid procedure. The method allows for arbitrarily large time steps and is efficient in terms of computational effort and storage. Validation of the code using a one-equation turbulence model is performed for the well-known case of flow over a cylinder. A Detached Eddy Simulation model is also implemented and its performance compared to the one equation Spalart-Allmaras Reynolds Averaged Navier-Stokes (RANS) turbulence model. Validation cases using DES and RANS include flow over a sphere and flow over a NACA 0012 wing including massive stall regimes. The project was driven by the ultimate goal of computing separated flows of aerodynamic interest, such as massive stall or flows over complex non-streamlined geometries.

Development of high performance scientific components for interoperability of computing packages

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

Gulabani, Teena Pratap

2008-01-01

Three major high performance quantum chemistry computational packages, NWChem, GAMESS and MPQC have been developed by different research efforts following different design patterns. The goal is to achieve interoperability among these packages by overcoming the challenges caused by the different communication patterns and software design of each of these packages. A chemistry algorithm is hard to develop as well as being a time consuming process; integration of large quantum chemistry packages will allow resource sharing and thus avoid reinvention of the wheel. Creating connections between these incompatible packages is the major motivation of the proposed work. This interoperability is achievedmore » by bringing the benefits of Component Based Software Engineering through a plug-and-play component framework called Common Component Architecture (CCA). In this thesis, I present a strategy and process used for interfacing two widely used and important computational chemistry methodologies: Quantum Mechanics and Molecular Mechanics. To show the feasibility of the proposed approach the Tuning and Analysis Utility (TAU) has been coupled with NWChem code and its CCA components. Results show that the overhead is negligible when compared to the ease and potential of organizing and coping with large-scale software applications.« less

Trinity to Trinity 1945-2015

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

Moniz, Ernest; Carr, Alan; Bethe, Hans

The Trinity Test of July 16, 1945 was the first full-scale, real-world test of a nuclear weapon; with the new Trinity supercomputer Los Alamos National Laboratory's goal is to do this virtually, in 3D. Trinity was the culmination of a fantastic effort of groundbreaking science and engineering by hundreds of men and women at Los Alamos and other Manhattan Project sites. It took them less than two years to change the world. The Laboratory is marking the 70th anniversary of the Trinity Test because it not only ushered in the Nuclear Age, but with it the origin of today’s advancedmore » supercomputing. We live in the Age of Supercomputers due in large part to nuclear weapons science here at Los Alamos. National security science, and nuclear weapons science in particular, at Los Alamos National Laboratory have provided a key motivation for the evolution of large-scale scientific computing. Beginning with the Manhattan Project there has been a constant stream of increasingly significant, complex problems in nuclear weapons science whose timely solutions demand larger and faster computers. The relationship between national security science at Los Alamos and the evolution of computing is one of interdependence.« less

Investigation on imperfection sensitivity of composite cylindrical shells using the nonlinearity reduction technique and the polynomial chaos method

NASA Astrophysics Data System (ADS)

Liang, Ke; Sun, Qin; Liu, Xiaoran

2018-05-01

The theoretical buckling load of a perfect cylinder must be reduced by a knock-down factor to account for structural imperfections. The EU project DESICOS proposed a new robust design for imperfection-sensitive composite cylindrical shells using the combination of deterministic and stochastic simulations, however the high computational complexity seriously affects its wider application in aerospace structures design. In this paper, the nonlinearity reduction technique and the polynomial chaos method are implemented into the robust design process, to significantly lower computational costs. The modified Newton-type Koiter-Newton approach which largely reduces the number of degrees of freedom in the nonlinear finite element model, serves as the nonlinear buckling solver to trace the equilibrium paths of geometrically nonlinear structures efficiently. The non-intrusive polynomial chaos method provides the buckling load with an approximate chaos response surface with respect to imperfections and uses buckling solver codes as black boxes. A fast large-sample study can be applied using the approximate chaos response surface to achieve probability characteristics of buckling loads. The performance of the method in terms of reliability, accuracy and computational effort is demonstrated with an unstiffened CFRP cylinder.

Trinity to Trinity 1945-2015

ScienceCinema

Moniz, Ernest; Carr, Alan; Bethe, Hans; Morrison, Phillip; Ramsay, Norman; Teller, Edward; Brixner, Berlyn; Archer, Bill; Agnew, Harold; Morrison, John

2018-01-16

The Trinity Test of July 16, 1945 was the first full-scale, real-world test of a nuclear weapon; with the new Trinity supercomputer Los Alamos National Laboratory's goal is to do this virtually, in 3D. Trinity was the culmination of a fantastic effort of groundbreaking science and engineering by hundreds of men and women at Los Alamos and other Manhattan Project sites. It took them less than two years to change the world. The Laboratory is marking the 70th anniversary of the Trinity Test because it not only ushered in the Nuclear Age, but with it the origin of today’s advanced supercomputing. We live in the Age of Supercomputers due in large part to nuclear weapons science here at Los Alamos. National security science, and nuclear weapons science in particular, at Los Alamos National Laboratory have provided a key motivation for the evolution of large-scale scientific computing. Beginning with the Manhattan Project there has been a constant stream of increasingly significant, complex problems in nuclear weapons science whose timely solutions demand larger and faster computers. The relationship between national security science at Los Alamos and the evolution of computing is one of interdependence.

Concurrent processing simulation of the space station

NASA Technical Reports Server (NTRS)

Gluck, R.; Hale, A. L.; Sunkel, John W.

1989-01-01

The development of a new capability for the time-domain simulation of multibody dynamic systems and its application to the study of a large angle rotational maneuvers of the Space Station is described. The effort was divided into three sequential tasks, which required significant advancements of the state-of-the art to accomplish. These were: (1) the development of an explicit mathematical model via symbol manipulation of a flexible, multibody dynamic system; (2) the development of a methodology for balancing the computational load of an explicit mathematical model for concurrent processing; and (3) the implementation and successful simulation of the above on a prototype Custom Architectured Parallel Processing System (CAPPS) containing eight processors. The throughput rate achieved by the CAPPS operating at only 70 percent efficiency, was 3.9 times greater than that obtained sequentially by the IBM 3090 supercomputer simulating the same problem. More significantly, analysis of the results leads to the conclusion that the relative cost effectiveness of concurrent vs. sequential digital computation will grow substantially as the computational load is increased. This is a welcomed development in an era when very complex and cumbersome mathematical models of large space vehicles must be used as substitutes for full scale testing which has become impractical.

Numerical Technology for Large-Scale Computational Electromagnetics

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

Sharpe, R; Champagne, N; White, D

The key bottleneck of implicit computational electromagnetics tools for large complex geometries is the solution of the resulting linear system of equations. The goal of this effort was to research and develop critical numerical technology that alleviates this bottleneck for large-scale computational electromagnetics (CEM). The mathematical operators and numerical formulations used in this arena of CEM yield linear equations that are complex valued, unstructured, and indefinite. Also, simultaneously applying multiple mathematical modeling formulations to different portions of a complex problem (hybrid formulations) results in a mixed structure linear system, further increasing the computational difficulty. Typically, these hybrid linear systems aremore » solved using a direct solution method, which was acceptable for Cray-class machines but does not scale adequately for ASCI-class machines. Additionally, LLNL's previously existing linear solvers were not well suited for the linear systems that are created by hybrid implicit CEM codes. Hence, a new approach was required to make effective use of ASCI-class computing platforms and to enable the next generation design capabilities. Multiple approaches were investigated, including the latest sparse-direct methods developed by our ASCI collaborators. In addition, approaches that combine domain decomposition (or matrix partitioning) with general-purpose iterative methods and special purpose pre-conditioners were investigated. Special-purpose pre-conditioners that take advantage of the structure of the matrix were adapted and developed based on intimate knowledge of the matrix properties. Finally, new operator formulations were developed that radically improve the conditioning of the resulting linear systems thus greatly reducing solution time. The goal was to enable the solution of CEM problems that are 10 to 100 times larger than our previous capability.« less

Deep neural nets as a method for quantitative structure-activity relationships.

PubMed

Ma, Junshui; Sheridan, Robert P; Liaw, Andy; Dahl, George E; Svetnik, Vladimir

2015-02-23

Neural networks were widely used for quantitative structure-activity relationships (QSAR) in the 1990s. Because of various practical issues (e.g., slow on large problems, difficult to train, prone to overfitting, etc.), they were superseded by more robust methods like support vector machine (SVM) and random forest (RF), which arose in the early 2000s. The last 10 years has witnessed a revival of neural networks in the machine learning community thanks to new methods for preventing overfitting, more efficient training algorithms, and advancements in computer hardware. In particular, deep neural nets (DNNs), i.e. neural nets with more than one hidden layer, have found great successes in many applications, such as computer vision and natural language processing. Here we show that DNNs can routinely make better prospective predictions than RF on a set of large diverse QSAR data sets that are taken from Merck's drug discovery effort. The number of adjustable parameters needed for DNNs is fairly large, but our results show that it is not necessary to optimize them for individual data sets, and a single set of recommended parameters can achieve better performance than RF for most of the data sets we studied. The usefulness of the parameters is demonstrated on additional data sets not used in the calibration. Although training DNNs is still computationally intensive, using graphical processing units (GPUs) can make this issue manageable.

Negative pressure wound therapy-assisted dermatotraction for the closure of large open wounds in a patient with non-clostridial gas gangrene.

PubMed

Ishida, Kenichiro; Noborio, Mitsuhiro; Nishimura, Tetsuro; Ieki, Yohei; Shimahara, Yumiko; Sogabe, Taku; Ehara, Naoki; Saoyama, Yuki; Sadamitsu, Daikai

2016-04-01

A 53-year-old woman developed septic shock associated with non-clostridial gas gangrene. She presented to the emergency department with two large open wounds on both thighs and in her sacral region. Non-enhanced computed tomography showed air density in contact with the right iliopsoas, which extended to the posterior compartment of the thigh. We made repeated efforts at surgical debridement of the wound with resection of necrotic tissues. Using negative pressure wound therapy-assisted dermatotraction, the pus pockets and the wound dehiscence decreased in size. Using this method we were successful in achieving delayed closure without skin grafts. Negative pressure wound therapy can be an effective treatment for large and infected open contoured wounds. Negative pressure wound therapy-assisted dermatotraction might be beneficial for poorly healing, large, open wounds in patients in poor condition and with insufficient reserve to tolerate reconstructive surgery.

Exploiting volatile opportunistic computing resources with Lobster

NASA Astrophysics Data System (ADS)

Woodard, Anna; Wolf, Matthias; Mueller, Charles; Tovar, Ben; Donnelly, Patrick; Hurtado Anampa, Kenyi; Brenner, Paul; Lannon, Kevin; Hildreth, Mike; Thain, Douglas

2015-12-01

Analysis of high energy physics experiments using the Compact Muon Solenoid (CMS) at the Large Hadron Collider (LHC) can be limited by availability of computing resources. As a joint effort involving computer scientists and CMS physicists at Notre Dame, we have developed an opportunistic workflow management tool, Lobster, to harvest available cycles from university campus computing pools. Lobster consists of a management server, file server, and worker processes which can be submitted to any available computing resource without requiring root access. Lobster makes use of the Work Queue system to perform task management, while the CMS specific software environment is provided via CVMFS and Parrot. Data is handled via Chirp and Hadoop for local data storage and XrootD for access to the CMS wide-area data federation. An extensive set of monitoring and diagnostic tools have been developed to facilitate system optimisation. We have tested Lobster using the 20 000-core cluster at Notre Dame, achieving approximately 8-10k tasks running simultaneously, sustaining approximately 9 Gbit/s of input data and 340 Mbit/s of output data.

Computational and Physical Analysis of Catalytic Compounds

NASA Astrophysics Data System (ADS)

Wu, Richard; Sohn, Jung Jae; Kyung, Richard

2015-03-01

Nanoparticles exhibit unique physical and chemical properties depending on their geometrical properties. For this reason, synthesis of nanoparticles with controlled shape and size is important to use their unique properties. Catalyst supports are usually made of high-surface-area porous oxides or carbon nanomaterials. These support materials stabilize metal catalysts against sintering at high reaction temperatures. Many studies have demonstrated large enhancements of catalytic behavior due to the role of the oxide-metal interface. In this paper, the catalyzing ability of supported nano metal oxides, such as silicon oxide and titanium oxide compounds as catalysts have been analyzed using computational chemistry method. Computational programs such as Gamess and Chemcraft has been used in an effort to compute the efficiencies of catalytic compounds, and bonding energy changes during the optimization convergence. The result illustrates how the metal oxides stabilize and the steps that it takes. The graph of the energy computation step(N) versus energy(kcal/mol) curve shows that the energy of the titania converges faster at the 7th iteration calculation, whereas the silica converges at the 9th iteration calculation.

Current Grid operation and future role of the Grid

NASA Astrophysics Data System (ADS)

Smirnova, O.

2012-12-01

Grid-like technologies and approaches became an integral part of HEP experiments. Some other scientific communities also use similar technologies for data-intensive computations. The distinct feature of Grid computing is the ability to federate heterogeneous resources of different ownership into a seamless infrastructure, accessible via a single log-on. Like other infrastructures of similar nature, Grid functioning requires not only technologically sound basis, but also reliable operation procedures, monitoring and accounting. The two aspects, technological and operational, are closely related: weaker is the technology, more burden is on operations, and other way around. As of today, Grid technologies are still evolving: at CERN alone, every LHC experiment uses an own Grid-like system. This inevitably creates a heavy load on operations. Infrastructure maintenance, monitoring and incident response are done on several levels, from local system administrators to large international organisations, involving massive human effort worldwide. The necessity to commit substantial resources is one of the obstacles faced by smaller research communities when moving computing to the Grid. Moreover, most current Grid solutions were developed under significant influence of HEP use cases, and thus need additional effort to adapt them to other applications. Reluctance of many non-HEP researchers to use Grid negatively affects the outlook for national Grid organisations, which strive to provide multi-science services. We started from the situation where Grid organisations were fused with HEP laboratories and national HEP research programmes; we hope to move towards the world where Grid will ultimately reach the status of generic public computing and storage service provider and permanent national and international Grid infrastructures will be established. How far will we be able to advance along this path, depends on us. If no standardisation and convergence efforts will take place, Grid will become limited to HEP; if however the current multitude of Grid-like systems will converge to a generic, modular and extensible solution, Grid will become true to its name.

Secure Retrieval of FFTF Testing, Design, and Operating Information

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

Butner, R. Scott; Wootan, David W.; Omberg, Ronald P.

One of the goals of the Advanced Fuel Cycle Initiative (AFCI) is to preserve the knowledge that has been gained in the United States on Liquid Metal Reactors (LMR). In addition, preserving LMR information and knowledge is part of a larger international collaborative activity conducted under the auspices of the International Atomic Energy Agency (IAEA). A similar program is being conducted for EBR-II at the Idaho Nuclear Laboratory (INL) and international programs are also in progress. Knowledge preservation at the FFTF is focused on the areas of design, construction, startup, and operation of the reactor. As the primary function ofmore » the FFTF was testing, the focus is also on preserving information obtained from irradiation testing of fuels and materials. This information will be invaluable when, at a later date, international decisions are made to pursue new LMRs. In the interim, this information may be of potential use for international exchanges with other LMR programs around the world. At least as important in the United States, which is emphasizing large-scale computer simulation and modeling, this information provides the basis for creating benchmarks for validating and testing these large scale computer programs. Although the preservation activity with respect to FFTF information as discussed below is still underway, the team of authors above is currently retrieving and providing experimental and design information to the LMR modeling and simulation efforts for use in validating their computer models. On the Hanford Site, the FFTF reactor plant is one of the facilities intended for decontamination and decommissioning consistent with the cleanup mission on this site. The reactor facility has been deactivated and is being maintained in a cold and dark minimal surveillance and maintenance mode until final decommissioning is pursued. In order to ensure protection of information at risk, the program to date has focused on sequestering and secure retrieval. Accomplishments include secure retrieval of: more than 400 boxes of FFTF information, several hundred microfilm reels including Clinch River Breeder Reactor (CRBR) information, and 40 boxes of information on the Fuels and Materials Examination Facility (FMEF). All information preserved to date is now being stored and categorized consistent with the IAEA international standardized taxonomy. Earlier information largely related to irradiation testing is likewise being categorized. The fuel test results information exists in several different formats depending upon the final stage of the test evaluation. In some cases there is information from both non-destructive and destructive examination while in other cases only non-destructive results are available. Non-destructive information would include disassembly records, dimensional profilometry, gamma spectrometry, and neutron radiography. Information from destructive examinations would include fission gas analysis, metallography, and photomicrographs. Archiving of FFTF data, including both the reactor plant and the fuel test information, is being performed in coordination with other data archiving efforts underway under the aegis of the AFCI program. In addition to the FFTF efforts, archiving of data from the EBR-II reactor is being carried out by INL. All material at risk associated with FFTF documentation has been secured in a timely manner consistent with the stated plan. This documentation is now being categorized consistent with internationally agreed upon IAEA standards. Documents are being converted to electronic format for transfer to a large searchable electronic database being developed by INL. In addition, selected FFTF information is being used to generate test cases for large-scale simulation modeling efforts and for providing Design Data Need (DDN) packages as requested by the AFCI program.« less

Cloud-based Jupyter Notebooks for Water Data Analysis

NASA Astrophysics Data System (ADS)

Castronova, A. M.; Brazil, L.; Seul, M.

2017-12-01

The development and adoption of technologies by the water science community to improve our ability to openly collaborate and share workflows will have a transformative impact on how we address the challenges associated with collaborative and reproducible scientific research. Jupyter notebooks offer one solution by providing an open-source platform for creating metadata-rich toolchains for modeling and data analysis applications. Adoption of this technology within the water sciences, coupled with publicly available datasets from agencies such as USGS, NASA, and EPA enables researchers to easily prototype and execute data intensive toolchains. Moreover, implementing this software stack in a cloud-based environment extends its native functionality to provide researchers a mechanism to build and execute toolchains that are too large or computationally demanding for typical desktop computers. Additionally, this cloud-based solution enables scientists to disseminate data processing routines alongside journal publications in an effort to support reproducibility. For example, these data collection and analysis toolchains can be shared, archived, and published using the HydroShare platform or downloaded and executed locally to reproduce scientific analysis. This work presents the design and implementation of a cloud-based Jupyter environment and its application for collecting, aggregating, and munging various datasets in a transparent, sharable, and self-documented manner. The goals of this work are to establish a free and open source platform for domain scientists to (1) conduct data intensive and computationally intensive collaborative research, (2) utilize high performance libraries, models, and routines within a pre-configured cloud environment, and (3) enable dissemination of research products. This presentation will discuss recent efforts towards achieving these goals, and describe the architectural design of the notebook server in an effort to support collaborative and reproducible science.

TEMPEST: A three-dimensional time-dependent computer program for hydrothermal analysis: Volume 2, Assessment and verification results

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

Eyler, L L; Trent, D S; Budden, M J

During the course of the TEMPEST computer code development a concurrent effort was conducted to assess the code's performance and the validity of computed results. The results of this work are presented in this document. The principal objective of this effort was to assure the code's computational correctness for a wide range of hydrothermal phenomena typical of fast breeder reactor application. 47 refs., 94 figs., 6 tabs.

42 CFR 441.182 - Maintenance of effort: Computation.

Code of Federal Regulations, 2010 CFR

2010-10-01

... SERVICES Inpatient Psychiatric Services for Individuals Under Age 21 in Psychiatric Facilities or Programs § 441.182 Maintenance of effort: Computation. (a) For expenditures for inpatient psychiatric services... total State Medicaid expenditures in the current quarter for inpatient psychiatric services and...

An accurate binding interaction model in de novo computational protein design of interactions: if you build it, they will bind.

PubMed

London, Nir; Ambroggio, Xavier

2014-02-01

Computational protein design efforts aim to create novel proteins and functions in an automated manner and, in the process, these efforts shed light on the factors shaping natural proteins. The focus of these efforts has progressed from the interior of proteins to their surface and the design of functions, such as binding or catalysis. Here we examine progress in the development of robust methods for the computational design of non-natural interactions between proteins and molecular targets such as other proteins or small molecules. This problem is referred to as the de novo computational design of interactions. Recent successful efforts in de novo enzyme design and the de novo design of protein-protein interactions open a path towards solving this problem. We examine the common themes in these efforts, and review recent studies aimed at understanding the nature of successes and failures in the de novo computational design of interactions. While several approaches culminated in success, the use of a well-defined structural model for a specific binding interaction in particular has emerged as a key strategy for a successful design, and is therefore reviewed with special consideration. Copyright © 2013 Elsevier Inc. All rights reserved.

Edge control in a computer controlled optical surfacing process using a heterocercal tool influence function.

PubMed

Hu, Haixiang; Zhang, Xin; Ford, Virginia; Luo, Xiao; Qi, Erhui; Zeng, Xuefeng; Zhang, Xuejun

2016-11-14

Edge effect is regarded as one of the most difficult technical issues in a computer controlled optical surfacing (CCOS) process. Traditional opticians have to even up the consequences of the two following cases. Operating CCOS in a large overhang condition affects the accuracy of material removal, while in a small overhang condition, it achieves a more accurate performance, but leaves a narrow rolled-up edge, which takes time and effort to remove. In order to control the edge residuals in the latter case, we present a new concept of the 'heterocercal' tool influence function (TIF). Generated from compound motion equipment, this type of TIF can 'transfer' the material removal from the inner place to the edge, meanwhile maintaining the high accuracy and efficiency of CCOS. We call it the 'heterocercal' TIF, because of the inspiration from the heterocercal tails of sharks, whose upper lobe provides most of the explosive power. The heterocercal TIF was theoretically analyzed, and physically realized in CCOS facilities. Experimental and simulation results showed good agreement. It enables significant control of the edge effect and convergence of entire surface errors in large tool-to-mirror size-ratio conditions. This improvement will largely help manufacturing efficiency in some extremely large optical system projects, like the tertiary mirror of the Thirty Meter Telescope.

Measurement Requirements for Improved Modeling of Arcjet Facility Flows

NASA Technical Reports Server (NTRS)

Fletcher, Douglas G.

2000-01-01

Current efforts to develop new reusable launch vehicles and to pursue low-cost robotic planetary missions have led to a renewed interest in understanding arc-jet flows. Part of this renewed interest is concerned with improving the understanding of arc-jet test results and the potential use of available computational-fluid- dynamic (CFD) codes to aid in this effort. These CFD codes have been extensively developed and tested for application to nonequilibrium, hypersonic flow modeling. It is envisioned, perhaps naively, that the application of these CFD codes to the simulation of arc-jet flows would serve two purposes: first. the codes would help to characterize the nonequilibrium nature of the arc-jet flows; and second. arc-jet experiments could potentially be used to validate the flow models. These two objectives are, to some extent, mutually exclusive. However, the purpose of the present discussion is to address what role CFD codes can play in the current arc-jet flow characterization effort, and whether or not the simulation of arc-jet facility tests can be used to eva1uate some of the modeling that is used to formu1ate these codes. This presentation is organized into several sections. In the introductory section, the development of large-scale, constricted-arc test facilities within NASA is reviewed, and the current state of flow diagnostics using conventional instrumentation is summarized. The motivation for using CFD to simulate arc-jet flows is addressed in the next section, and the basic requirements for CFD models that would be used for these simulations are briefly discussed. This section is followed by a more detailed description of experimental measurements that are needed to initiate credible simulations and to evaluate their fidelity in the different flow regions of an arc-jet facility. Observations from a recent combined computational and experiment.al investigation of shock-layer flows in a large-scale arc-jet facility are then used to illustrate the current state of development of diagnostic instrumentation, CFD simulations, and general knowledge in the field of arc-jet characterization. Finally, the main points are summarized and recommendations for future efforts are given.

Adaptation of MSC/NASTRAN to a supercomputer

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

Gloudeman, J.F.; Hodge, J.C.

1982-01-01

MSC/NASTRAN is a large-scale general purpose digital computer program which solves a wider variety of engineering analysis problems by the finite element method. The program capabilities include static and dynamic structural analysis (linear and nonlinear), heat transfer, acoustics, electromagnetism and other types of field problems. It is used worldwide by large and small companies in such diverse fields as automotive, aerospace, civil engineering, shipbuilding, offshore oil, industrial equipment, chemical engineering, biomedical research, optics and government research. The paper presents the significant aspects of the adaptation of MSC/NASTRAN to the Cray-1. First, the general architecture and predominant functional use of MSC/NASTRANmore » are discussed to help explain the imperatives and the challenges of this undertaking. The key characteristics of the Cray-1 which influenced the decision to undertake this effort are then reviewed to help identify performance targets. An overview of the MSC/NASTRAN adaptation effort is then given to help define the scope of the project. Finally, some measures of MSC/NASTRAN's operational performance on the Cray-1 are given, along with a few guidelines to help avoid improper interpretation. 17 references.« less

Turbulence modeling of free shear layers for high performance aircraft

NASA Technical Reports Server (NTRS)

Sondak, Douglas

1993-01-01

In many flowfield computations, accuracy of the turbulence model employed is frequently a limiting factor in the overall accuracy of the computation. This is particularly true for complex flowfields such as those around full aircraft configurations. Free shear layers such as wakes, impinging jets (in V/STOL applications), and mixing layers over cavities are often part of these flowfields. Although flowfields have been computed for full aircraft, the memory and CPU requirements for these computations are often excessive. Additional computer power is required for multidisciplinary computations such as coupled fluid dynamics and conduction heat transfer analysis. Massively parallel computers show promise in alleviating this situation, and the purpose of this effort was to adapt and optimize CFD codes to these new machines. The objective of this research effort was to compute the flowfield and heat transfer for a two-dimensional jet impinging normally on a cool plate. The results of this research effort were summarized in an AIAA paper titled 'Parallel Implementation of the k-epsilon Turbulence Model'. Appendix A contains the full paper.

Massively parallel implementations of coupled-cluster methods for electron spin resonance spectra. I. Isotropic hyperfine coupling tensors in large radicals

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

Verma, Prakash; Morales, Jorge A., E-mail: jorge.morales@ttu.edu; Perera, Ajith

2013-11-07

Coupled cluster (CC) methods provide highly accurate predictions of molecular properties, but their high computational cost has precluded their routine application to large systems. Fortunately, recent computational developments in the ACES III program by the Bartlett group [the OED/ERD atomic integral package, the super instruction processor, and the super instruction architecture language] permit overcoming that limitation by providing a framework for massively parallel CC implementations. In that scheme, we are further extending those parallel CC efforts to systematically predict the three main electron spin resonance (ESR) tensors (A-, g-, and D-tensors) to be reported in a series of papers. Inmore » this paper inaugurating that series, we report our new ACES III parallel capabilities that calculate isotropic hyperfine coupling constants in 38 neutral, cationic, and anionic radicals that include the {sup 11}B, {sup 17}O, {sup 9}Be, {sup 19}F, {sup 1}H, {sup 13}C, {sup 35}Cl, {sup 33}S,{sup 14}N, {sup 31}P, and {sup 67}Zn nuclei. Present parallel calculations are conducted at the Hartree-Fock (HF), second-order many-body perturbation theory [MBPT(2)], CC singles and doubles (CCSD), and CCSD with perturbative triples [CCSD(T)] levels using Roos augmented double- and triple-zeta atomic natural orbitals basis sets. HF results consistently overestimate isotropic hyperfine coupling constants. However, inclusion of electron correlation effects in the simplest way via MBPT(2) provides significant improvements in the predictions, but not without occasional failures. In contrast, CCSD results are consistently in very good agreement with experimental results. Inclusion of perturbative triples to CCSD via CCSD(T) leads to small improvements in the predictions, which might not compensate for the extra computational effort at a non-iterative N{sup 7}-scaling in CCSD(T). The importance of these accurate computations of isotropic hyperfine coupling constants to elucidate experimental ESR spectra, to interpret spin-density distributions, and to characterize and identify radical species is illustrated with our results from large organic radicals. Those include species relevant for organic chemistry, petroleum industry, and biochemistry, such as the cyclo-hexyl, 1-adamatyl, and Zn-porphycene anion radicals, inter alia.« less

Aggregating Data for Computational Toxicology Applications: The U.S. Environmental Protection Agency (EPA) Aggregated Computational Toxicology Resource (ACToR) System

PubMed Central

Judson, Richard S.; Martin, Matthew T.; Egeghy, Peter; Gangwal, Sumit; Reif, David M.; Kothiya, Parth; Wolf, Maritja; Cathey, Tommy; Transue, Thomas; Smith, Doris; Vail, James; Frame, Alicia; Mosher, Shad; Cohen Hubal, Elaine A.; Richard, Ann M.

2012-01-01

Computational toxicology combines data from high-throughput test methods, chemical structure analyses and other biological domains (e.g., genes, proteins, cells, tissues) with the goals of predicting and understanding the underlying mechanistic causes of chemical toxicity and for predicting toxicity of new chemicals and products. A key feature of such approaches is their reliance on knowledge extracted from large collections of data and data sets in computable formats. The U.S. Environmental Protection Agency (EPA) has developed a large data resource called ACToR (Aggregated Computational Toxicology Resource) to support these data-intensive efforts. ACToR comprises four main repositories: core ACToR (chemical identifiers and structures, and summary data on hazard, exposure, use, and other domains), ToxRefDB (Toxicity Reference Database, a compilation of detailed in vivo toxicity data from guideline studies), ExpoCastDB (detailed human exposure data from observational studies of selected chemicals), and ToxCastDB (data from high-throughput screening programs, including links to underlying biological information related to genes and pathways). The EPA DSSTox (Distributed Structure-Searchable Toxicity) program provides expert-reviewed chemical structures and associated information for these and other high-interest public inventories. Overall, the ACToR system contains information on about 400,000 chemicals from 1100 different sources. The entire system is built using open source tools and is freely available to download. This review describes the organization of the data repository and provides selected examples of use cases. PMID:22408426

Aggregating data for computational toxicology applications: The U.S. Environmental Protection Agency (EPA) Aggregated Computational Toxicology Resource (ACToR) System.

PubMed

Judson, Richard S; Martin, Matthew T; Egeghy, Peter; Gangwal, Sumit; Reif, David M; Kothiya, Parth; Wolf, Maritja; Cathey, Tommy; Transue, Thomas; Smith, Doris; Vail, James; Frame, Alicia; Mosher, Shad; Cohen Hubal, Elaine A; Richard, Ann M

2012-01-01

Computational toxicology combines data from high-throughput test methods, chemical structure analyses and other biological domains (e.g., genes, proteins, cells, tissues) with the goals of predicting and understanding the underlying mechanistic causes of chemical toxicity and for predicting toxicity of new chemicals and products. A key feature of such approaches is their reliance on knowledge extracted from large collections of data and data sets in computable formats. The U.S. Environmental Protection Agency (EPA) has developed a large data resource called ACToR (Aggregated Computational Toxicology Resource) to support these data-intensive efforts. ACToR comprises four main repositories: core ACToR (chemical identifiers and structures, and summary data on hazard, exposure, use, and other domains), ToxRefDB (Toxicity Reference Database, a compilation of detailed in vivo toxicity data from guideline studies), ExpoCastDB (detailed human exposure data from observational studies of selected chemicals), and ToxCastDB (data from high-throughput screening programs, including links to underlying biological information related to genes and pathways). The EPA DSSTox (Distributed Structure-Searchable Toxicity) program provides expert-reviewed chemical structures and associated information for these and other high-interest public inventories. Overall, the ACToR system contains information on about 400,000 chemicals from 1100 different sources. The entire system is built using open source tools and is freely available to download. This review describes the organization of the data repository and provides selected examples of use cases.

Reproducible Earth observation analytics: challenges, ideas, and a study case on containerized land use change detection

NASA Astrophysics Data System (ADS)

Appel, Marius; Nüst, Daniel; Pebesma, Edzer

2017-04-01

Geoscientific analyses of Earth observation data typically involve a long path from data acquisition to scientific results and conclusions. Before starting the actual processing, scenes must be downloaded from the providers' platforms and the computing infrastructure needs to be prepared. The computing environment often requires specialized software, which in turn might have lots of dependencies. The software is often highly customized and provided without commercial support, which leads to rather ad-hoc systems and irreproducible results. To let other scientists reproduce the analyses, the full workspace including data, code, the computing environment, and documentation must be bundled and shared. Technologies such as virtualization or containerization allow for the creation of identical computing environments with relatively little effort. Challenges, however, arise when the volume of the data is too large, when computations are done in a cluster environment, or when complex software components such as databases are used. We discuss these challenges for the example of scalable Land use change detection on Landsat imagery. We present a reproducible implementation that runs R and the scalable data management and analytical system SciDB within a Docker container. Thanks to an explicit container recipe (the Dockerfile), this enables the all-in-one reproduction including the installation of software components, the ingestion of the data, and the execution of the analysis in a well-defined environment. We furthermore discuss possibilities how the implementation could be transferred to multi-container environments in order to support reproducibility on large cluster environments.

ParCAT: A Parallel Climate Analysis Toolkit

NASA Astrophysics Data System (ADS)

Haugen, B.; Smith, B.; Steed, C.; Ricciuto, D. M.; Thornton, P. E.; Shipman, G.

2012-12-01

Climate science has employed increasingly complex models and simulations to analyze the past and predict the future of our climate. The size and dimensionality of climate simulation data has been growing with the complexity of the models. This growth in data is creating a widening gap between the data being produced and the tools necessary to analyze large, high dimensional data sets. With single run data sets increasing into 10's, 100's and even 1000's of gigabytes, parallel computing tools are becoming a necessity in order to analyze and compare climate simulation data. The Parallel Climate Analysis Toolkit (ParCAT) provides basic tools that efficiently use parallel computing techniques to narrow the gap between data set size and analysis tools. ParCAT was created as a collaborative effort between climate scientists and computer scientists in order to provide efficient parallel implementations of the computing tools that are of use to climate scientists. Some of the basic functionalities included in the toolkit are the ability to compute spatio-temporal means and variances, differences between two runs and histograms of the values in a data set. ParCAT is designed to facilitate the "heavy lifting" that is required for large, multidimensional data sets. The toolkit does not focus on performing the final visualizations and presentation of results but rather, reducing large data sets to smaller, more manageable summaries. The output from ParCAT is provided in commonly used file formats (NetCDF, CSV, ASCII) to allow for simple integration with other tools. The toolkit is currently implemented as a command line utility, but will likely also provide a C library for developers interested in tighter software integration. Elements of the toolkit are already being incorporated into projects such as UV-CDAT and CMDX. There is also an effort underway to implement portions of the CCSM Land Model Diagnostics package using ParCAT in conjunction with Python and gnuplot. ParCAT is implemented in C to provide efficient file IO. The file IO operations in the toolkit use the parallel-netcdf library; this enables the code to use the parallel IO capabilities of modern HPC systems. Analysis that currently requires an estimated 12+ hours with the traditional CCSM Land Model Diagnostics Package can now be performed in as little as 30 minutes on a single desktop workstation and a few minutes for relatively small jobs completed on modern HPC systems such as ORNL's Jaguar.

Simulations of Bluff Body Flow Interaction for Noise Source Modeling

NASA Technical Reports Server (NTRS)

Khorrami, Medi R.; Lockard David P.; Choudhari, Meelan M.; Jenkins, Luther N.; Neuhart, Dan H.; McGinley, Catherine B.

2006-01-01

The current study is a continuation of our effort to characterize the details of flow interaction between two cylinders in a tandem configuration. This configuration is viewed to possess many of the pertinent flow features of the highly interactive unsteady flow field associated with the main landing gear of large civil transports. The present effort extends our previous two-dimensional, unsteady, Reynolds Averaged Navier-Stokes computations to three dimensions using a quasilaminar, zonal approach, in conjunction with a two-equation turbulence model. Two distinct separation length-to-diameter ratios of L/D = 3.7 and 1.435, representing intermediate and short separation distances between the two cylinders, are simulated. The Mach 0.166 simulations are performed at a Reynolds number of Re = 1.66 105 to match the companion experiments at NASA Langley Research Center. Extensive comparisons with the measured steady and unsteady surface pressure and off-surface particle image velocimetry data show encouraging agreement. Both prominent and some of the more subtle trends in the mean and fluctuating flow fields are correctly predicted. Both computations and the measured data reveal a more robust and energetic shedding process at L/D = 3.7 in comparison with the weaker shedding in the shorter separation case of L/D = 1.435. The vortex shedding frequency based on the computed surface pressure spectra is in reasonable agreement with the measured Strouhal frequency.

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

Lobel, R.

TRUMP is a general finite difference computer program for the solution of transient and steady state heat transfer problems. It is a very general program capable of solving heat transfer problems in one, two or three dimensions for plane, cylindrical or spherical geometry. Because of the variety of possible geometries, the effort required to describe the geometry can be large. GIFT was written to minimize this effort for one-dimensional heat flow problems. After describing the inner and outer boundaries of a region made of a single material along with the modes of heat transfer which thermally connect different regions, GIFTmore » will calculate all the geometric data (BLOCK 04) and thermal network data (BLOCK 05) required by TRUMP for one-dimensional problems. The heat transfer between layers (or shells) of a material may be by conduction or radiation; also, an interface resistance between layers can be specified. Convection between layers can be accounted for by use of an effective thermal conductivity in which the convection effect is included or by a thermal conductance coefficient. GIFT was written for the Sigma 7 computer, a small digital computer with a versatile graphic display system. This system makes it possible to input the desired data in a question and answer mode and to see both the input and the output displayed on a screen in front of the user at all times. (auth)« 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.

Final Report: Quantification of Uncertainty in Extreme Scale Computations (QUEST)

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

Marzouk, Youssef; Conrad, Patrick; Bigoni, Daniele

QUEST (\\url{www.quest-scidac.org}) is a SciDAC Institute that is focused on uncertainty quantification (UQ) in large-scale scientific computations. Our goals are to (1) advance the state of the art in UQ mathematics, algorithms, and software; and (2) provide modeling, algorithmic, and general UQ expertise, together with software tools, to other SciDAC projects, thereby enabling and guiding a broad range of UQ activities in their respective contexts. QUEST is a collaboration among six institutions (Sandia National Laboratories, Los Alamos National Laboratory, the University of Southern California, Massachusetts Institute of Technology, the University of Texas at Austin, and Duke University) with a historymore » of joint UQ research. Our vision encompasses all aspects of UQ in leadership-class computing. This includes the well-founded setup of UQ problems; characterization of the input space given available data/information; local and global sensitivity analysis; adaptive dimensionality and order reduction; forward and inverse propagation of uncertainty; handling of application code failures, missing data, and hardware/software fault tolerance; and model inadequacy, comparison, validation, selection, and averaging. The nature of the UQ problem requires the seamless combination of data, models, and information across this landscape in a manner that provides a self-consistent quantification of requisite uncertainties in predictions from computational models. Accordingly, our UQ methods and tools span an interdisciplinary space across applied math, information theory, and statistics. The MIT QUEST effort centers on statistical inference and methods for surrogate or reduced-order modeling. MIT personnel have been responsible for the development of adaptive sampling methods, methods for approximating computationally intensive models, and software for both forward uncertainty propagation and statistical inverse problems. A key software product of the MIT QUEST effort is the MIT Uncertainty Quantification library, called MUQ (\\url{muq.mit.edu}).« less

An efficient dynamic load balancing algorithm

NASA Astrophysics Data System (ADS)

Lagaros, Nikos D.

2014-01-01

In engineering problems, randomness and uncertainties are inherent. Robust design procedures, formulated in the framework of multi-objective optimization, have been proposed in order to take into account sources of randomness and uncertainty. These design procedures require orders of magnitude more computational effort than conventional analysis or optimum design processes since a very large number of finite element analyses is required to be dealt. It is therefore an imperative need to exploit the capabilities of computing resources in order to deal with this kind of problems. In particular, parallel computing can be implemented at the level of metaheuristic optimization, by exploiting the physical parallelization feature of the nondominated sorting evolution strategies method, as well as at the level of repeated structural analyses required for assessing the behavioural constraints and for calculating the objective functions. In this study an efficient dynamic load balancing algorithm for optimum exploitation of available computing resources is proposed and, without loss of generality, is applied for computing the desired Pareto front. In such problems the computation of the complete Pareto front with feasible designs only, constitutes a very challenging task. The proposed algorithm achieves linear speedup factors and almost 100% speedup factor values with reference to the sequential procedure.

The factorization of large composite numbers on the MPP

NASA Technical Reports Server (NTRS)

Mckurdy, Kathy J.; Wunderlich, Marvin C.

1987-01-01

The continued fraction method for factoring large integers (CFRAC) was an ideal algorithm to be implemented on a massively parallel computer such as the Massively Parallel Processor (MPP). After much effort, the first 60 digit number was factored on the MPP using about 6 1/2 hours of array time. Although this result added about 10 digits to the size number that could be factored using CFRAC on a serial machine, it was already badly beaten by the implementation of Davis and Holdridge on the CRAY-1 using the quadratic sieve, an algorithm which is clearly superior to CFRAC for large numbers. An algorithm is illustrated which is ideally suited to the single instruction multiple data (SIMD) massively parallel architecture and some of the modifications which were needed in order to make the parallel implementation effective and efficient are described.

``But it doesn't come naturally'': how effort expenditure shapes the benefit of growth mindset on women's sense of intellectual belonging in computing

NASA Astrophysics Data System (ADS)

Stout, Jane G.; Blaney, Jennifer M.

2017-10-01

Research suggests growth mindset, or the belief that knowledge is acquired through effort, may enhance women's sense of belonging in male-dominated disciplines, like computing. However, other research indicates women who spend a great deal of time and energy in technical fields experience a low sense of belonging. The current study assessed the benefits of a growth mindset on women's (and men's) sense of intellectual belonging in computing, accounting for the amount of time and effort dedicated to academics. We define "intellectual belonging" as the sense that one is believed to be a competent member of the community. Whereas a stronger growth mindset was associated with stronger intellectual belonging for men, a growth mindset only boosted women's intellectual belonging when they did not work hard on academics. Our findings suggest, paradoxically, women may not benefit from a growth mindset in computing when they exert a lot of effort.

Predicting Motivation: Computational Models of PFC Can Explain Neural Coding of Motivation and Effort-based Decision-making in Health and Disease.

PubMed

Vassena, Eliana; Deraeve, James; Alexander, William H

2017-10-01

Human behavior is strongly driven by the pursuit of rewards. In daily life, however, benefits mostly come at a cost, often requiring that effort be exerted to obtain potential benefits. Medial PFC (MPFC) and dorsolateral PFC (DLPFC) are frequently implicated in the expectation of effortful control, showing increased activity as a function of predicted task difficulty. Such activity partially overlaps with expectation of reward and has been observed both during decision-making and during task preparation. Recently, novel computational frameworks have been developed to explain activity in these regions during cognitive control, based on the principle of prediction and prediction error (predicted response-outcome [PRO] model [Alexander, W. H., & Brown, J. W. Medial prefrontal cortex as an action-outcome predictor. Nature Neuroscience, 14, 1338-1344, 2011], hierarchical error representation [HER] model [Alexander, W. H., & Brown, J. W. Hierarchical error representation: A computational model of anterior cingulate and dorsolateral prefrontal cortex. Neural Computation, 27, 2354-2410, 2015]). Despite the broad explanatory power of these models, it is not clear whether they can also accommodate effects related to the expectation of effort observed in MPFC and DLPFC. Here, we propose a translation of these computational frameworks to the domain of effort-based behavior. First, we discuss how the PRO model, based on prediction error, can explain effort-related activity in MPFC, by reframing effort-based behavior in a predictive context. We propose that MPFC activity reflects monitoring of motivationally relevant variables (such as effort and reward), by coding expectations and discrepancies from such expectations. Moreover, we derive behavioral and neural model-based predictions for healthy controls and clinical populations with impairments of motivation. Second, we illustrate the possible translation to effort-based behavior of the HER model, an extended version of PRO model based on hierarchical error prediction, developed to explain MPFC-DLPFC interactions. We derive behavioral predictions that describe how effort and reward information is coded in PFC and how changing the configuration of such environmental information might affect decision-making and task performance involving motivation.

Development of a Hybrid RANS/LES Method for Turbulent Mixing Layers

NASA Technical Reports Server (NTRS)

Georgiadis, Nicholas J.; Alexander, J. Iwan D.; Reshotko, Eli

2001-01-01

Significant research has been underway for several years in NASA Glenn Research Center's nozzle branch to develop advanced computational methods for simulating turbulent flows in exhaust nozzles. The primary efforts of this research have concentrated on improving our ability to calculate the turbulent mixing layers that dominate flows both in the exhaust systems of modern-day aircraft and in those of hypersonic vehicles under development. As part of these efforts, a hybrid numerical method was recently developed to simulate such turbulent mixing layers. The method developed here is intended for configurations in which a dominant structural feature provides an unsteady mechanism to drive the turbulent development in the mixing layer. Interest in Large Eddy Simulation (LES) methods have increased in recent years, but applying an LES method to calculate the wide range of turbulent scales from small eddies in the wall-bounded regions to large eddies in the mixing region is not yet possible with current computers. As a result, the hybrid method developed here uses a Reynolds-averaged Navier-Stokes (RANS) procedure to calculate wall-bounded regions entering a mixing section and uses a LES procedure to calculate the mixing-dominated regions. A numerical technique was developed to enable the use of the hybrid RANS-LES method on stretched, non-Cartesian grids. With this technique, closure for the RANS equations is obtained by using the Cebeci-Smith algebraic turbulence model in conjunction with the wall-function approach of Ota and Goldberg. The LES equations are closed using the Smagorinsky subgrid scale model. Although the function of the Cebeci-Smith model to replace all of the turbulent stresses is quite different from that of the Smagorinsky subgrid model, which only replaces the small subgrid turbulent stresses, both are eddy viscosity models and both are derived at least in part from mixing-length theory. The similar formulation of these two models enables the RANS and LES equations to be solved with a single solution scheme and computational grid. The hybrid RANS-LES method has been applied to a benchmark compressible mixing layer experiment in which two isolated supersonic streams, separated by a splitter plate, provide the flows to a constant-area mixing section. Although the configuration is largely two dimensional in nature, three-dimensional calculations were found to be necessary to enable disturbances to develop in three spatial directions and to transition to turbulence. The flow in the initial part of the mixing section consists of a periodic vortex shedding downstream of the splitter plate trailing edge. This organized vortex shedding then rapidly transitions to a turbulent structure, which is very similar to the flow development observed in the experiments. Although the qualitative nature of the large-scale turbulent development in the entire mixing section is captured well by the LES part of the current hybrid method, further efforts are planned to directly calculate a greater portion of the turbulence spectrum and to limit the subgrid scale modeling to only the very small scales. This will be accomplished by the use of higher accuracy solution schemes and more powerful computers, measured both in speed and memory capabilities.

Status of Computational Aerodynamic Modeling Tools for Aircraft Loss-of-Control

NASA Technical Reports Server (NTRS)

Frink, Neal T.; Murphy, Patrick C.; Atkins, Harold L.; Viken, Sally A.; Petrilli, Justin L.; Gopalarathnam, Ashok; Paul, Ryan C.

2016-01-01

A concerted effort has been underway over the past several years to evolve computational capabilities for modeling aircraft loss-of-control under the NASA Aviation Safety Program. A principal goal has been to develop reliable computational tools for predicting and analyzing the non-linear stability & control characteristics of aircraft near stall boundaries affecting safe flight, and for utilizing those predictions for creating augmented flight simulation models that improve pilot training. Pursuing such an ambitious task with limited resources required the forging of close collaborative relationships with a diverse body of computational aerodynamicists and flight simulation experts to leverage their respective research efforts into the creation of NASA tools to meet this goal. Considerable progress has been made and work remains to be done. This paper summarizes the status of the NASA effort to establish computational capabilities for modeling aircraft loss-of-control and offers recommendations for future work.

WISDOM-II: screening against multiple targets implicated in malaria using computational grid infrastructures.

PubMed

Kasam, Vinod; Salzemann, Jean; Botha, Marli; Dacosta, Ana; Degliesposti, Gianluca; Isea, Raul; Kim, Doman; Maass, Astrid; Kenyon, Colin; Rastelli, Giulio; Hofmann-Apitius, Martin; Breton, Vincent

2009-05-01

Despite continuous efforts of the international community to reduce the impact of malaria on developing countries, no significant progress has been made in the recent years and the discovery of new drugs is more than ever needed. Out of the many proteins involved in the metabolic activities of the Plasmodium parasite, some are promising targets to carry out rational drug discovery. Recent years have witnessed the emergence of grids, which are highly distributed computing infrastructures particularly well fitted for embarrassingly parallel computations like docking. In 2005, a first attempt at using grids for large-scale virtual screening focused on plasmepsins and ended up in the identification of previously unknown scaffolds, which were confirmed in vitro to be active plasmepsin inhibitors. Following this success, a second deployment took place in the fall of 2006 focussing on one well known target, dihydrofolate reductase (DHFR), and on a new promising one, glutathione-S-transferase. In silico drug design, especially vHTS is a widely and well-accepted technology in lead identification and lead optimization. This approach, therefore builds, upon the progress made in computational chemistry to achieve more accurate in silico docking and in information technology to design and operate large scale grid infrastructures. On the computational side, a sustained infrastructure has been developed: docking at large scale, using different strategies in result analysis, storing of the results on the fly into MySQL databases and application of molecular dynamics refinement are MM-PBSA and MM-GBSA rescoring. The modeling results obtained are very promising. Based on the modeling results, In vitro results are underway for all the targets against which screening is performed. The current paper describes the rational drug discovery activity at large scale, especially molecular docking using FlexX software on computational grids in finding hits against three different targets (PfGST, PfDHFR, PvDHFR (wild type and mutant forms) implicated in malaria. Grid-enabled virtual screening approach is proposed to produce focus compound libraries for other biological targets relevant to fight the infectious diseases of the developing world.

Effects of Ensemble Configuration on Estimates of Regional Climate Uncertainties

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

Goldenson, N.; Mauger, G.; Leung, L. R.

Internal variability in the climate system can contribute substantial uncertainty in climate projections, particularly at regional scales. Internal variability can be quantified using large ensembles of simulations that are identical but for perturbed initial conditions. Here we compare methods for quantifying internal variability. Our study region spans the west coast of North America, which is strongly influenced by El Niño and other large-scale dynamics through their contribution to large-scale internal variability. Using a statistical framework to simultaneously account for multiple sources of uncertainty, we find that internal variability can be quantified consistently using a large ensemble or an ensemble ofmore » opportunity that includes small ensembles from multiple models and climate scenarios. The latter also produce estimates of uncertainty due to model differences. We conclude that projection uncertainties are best assessed using small single-model ensembles from as many model-scenario pairings as computationally feasible, which has implications for ensemble design in large modeling efforts.« less

Predictive Models for Semiconductor Device Design and Processing

NASA Technical Reports Server (NTRS)

Meyyappan, Meyya; Arnold, James O. (Technical Monitor)

1998-01-01

The device feature size continues to be on a downward trend with a simultaneous upward trend in wafer size to 300 mm. Predictive models are needed more than ever before for this reason. At NASA Ames, a Device and Process Modeling effort has been initiated recently with a view to address these issues. Our activities cover sub-micron device physics, process and equipment modeling, computational chemistry and material science. This talk would outline these efforts and emphasize the interaction among various components. The device physics component is largely based on integrating quantum effects into device simulators. We have two parallel efforts, one based on a quantum mechanics approach and the second, a semiclassical hydrodynamics approach with quantum correction terms. Under the first approach, three different quantum simulators are being developed and compared: a nonequlibrium Green's function (NEGF) approach, Wigner function approach, and a density matrix approach. In this talk, results using various codes will be presented. Our process modeling work focuses primarily on epitaxy and etching using first-principles models coupling reactor level and wafer level features. For the latter, we are using a novel approach based on Level Set theory. Sample results from this effort will also be presented.

Planetary-Scale Geospatial Data Analysis Techniques in Google's Earth Engine Platform (Invited)

NASA Astrophysics Data System (ADS)

Hancher, M.

2013-12-01

Geoscientists have more and more access to new tools for large-scale computing. With any tool, some tasks are easy and other tasks hard. It is natural to look to new computing platforms to increase the scale and efficiency of existing techniques, but there is a more exiting opportunity to discover and develop a new vocabulary of fundamental analysis idioms that are made easy and effective by these new tools. Google's Earth Engine platform is a cloud computing environment for earth data analysis that combines a public data catalog with a large-scale computational facility optimized for parallel processing of geospatial data. The data catalog includes a nearly complete archive of scenes from Landsat 4, 5, 7, and 8 that have been processed by the USGS, as well as a wide variety of other remotely-sensed and ancillary data products. Earth Engine supports a just-in-time computation model that enables real-time preview during algorithm development and debugging as well as during experimental data analysis and open-ended data exploration. Data processing operations are performed in parallel across many computers in Google's datacenters. The platform automatically handles many traditionally-onerous data management tasks, such as data format conversion, reprojection, resampling, and associating image metadata with pixel data. Early applications of Earth Engine have included the development of Google's global cloud-free fifteen-meter base map and global multi-decadal time-lapse animations, as well as numerous large and small experimental analyses by scientists from a range of academic, government, and non-governmental institutions, working in a wide variety of application areas including forestry, agriculture, urban mapping, and species habitat modeling. Patterns in the successes and failures of these early efforts have begun to emerge, sketching the outlines of a new set of simple and effective approaches to geospatial data analysis.

Prototype Packaged Databases and Software in Health

PubMed Central

Gardenier, Turkan K.

1980-01-01

This paper describes the recent demand for packaged databases and software for health applications in light of developments in mini-and micro-computer technology. Specific features for defining prospective user groups are discussed; criticisms generated for large-scale epidemiological data use as a means of replacing clinical trials and associated controls are posed to the reader. The available collaborative efforts for access and analysis of jointly structured health data are stressed, with recommendations for new analytical techniques specifically geared to monitoring data such as the CTSS (Cumulative Transitional State Score) generated for tacking ongoing patient status over time in clinical trials. Examples of graphic display are given from the Domestic Information Display System (DIDS) which is a collaborative multi-agency effort to computerize and make accessible user-specified U.S. and local maps relating to health, environment, socio-economic and energy data.

Using technology to develop and distribute patient education storyboards across a health system.

PubMed

Kisak, Anne Z; Conrad, Kathryn J

2004-01-01

To describe the successful implementation of a centrally designed and managed patient education storyboard project using Microsoft PowerPoint in a large multihospital system and physician-based practice settings. Journal articles, project evaluation, and clinical and educational experience. The use of posters, bulletin boards, and storyboards as educational strategies has been reported widely. Two multidisciplinary committees applied new technology to develop storyboards for patient, family, and general public education. Technology can be used to coordinate centralized development of patient education posters, improving accuracy and content of patient education across a healthcare system while streamlining the development and review process and avoiding duplication of work effort. Storyboards are excellent sources of unit-based current, consistent patient education; reduce duplication of efforts; enhance nursing computer competencies; market nursing expertise; and promote nurse educators.

A Composite Network Approach for Assessing Multi-Species Connectivity: An Application to Road Defragmentation Prioritisation

PubMed Central

Saura, Santiago; Rondinini, Carlo

2016-01-01

One of the biggest challenges in large-scale conservation is quantifying connectivity at broad geographic scales and for a large set of species. Because connectivity analyses can be computationally intensive, and the planning process quite complex when multiple taxa are involved, assessing connectivity at large spatial extents for many species turns to be often intractable. Such limitation results in that conducted assessments are often partial by focusing on a few key species only, or are generic by considering a range of dispersal distances and a fixed set of areas to connect that are not directly linked to the actual spatial distribution or mobility of particular species. By using a graph theory framework, here we propose an approach to reduce computational effort and effectively consider large assemblages of species in obtaining multi-species connectivity priorities. We demonstrate the potential of the approach by identifying defragmentation priorities in the Italian road network focusing on medium and large terrestrial mammals. We show that by combining probabilistic species graphs prior to conducting the network analysis (i) it is possible to analyse connectivity once for all species simultaneously, obtaining conservation or restoration priorities that apply for the entire species assemblage; and that (ii) those priorities are well aligned with the ones that would be obtained by aggregating the results of separate connectivity analysis for each of the individual species. This approach offers great opportunities to extend connectivity assessments to large assemblages of species and broad geographic scales. PMID:27768718

Programming with process groups: Group and multicast semantics

NASA Technical Reports Server (NTRS)

Birman, Kenneth P.; Cooper, Robert; Gleeson, Barry

1991-01-01

Process groups are a natural tool for distributed programming and are increasingly important in distributed computing environments. Discussed here is a new architecture that arose from an effort to simplify Isis process group semantics. The findings include a refined notion of how the clients of a group should be treated, what the properties of a multicast primitive should be when systems contain large numbers of overlapping groups, and a new construct called the causality domain. A system based on this architecture is now being implemented in collaboration with the Chorus and Mach projects.

How to Quickly Import CAD Geometry into Thermal Desktop

NASA Technical Reports Server (NTRS)

Wright, Shonte; Beltran, Emilio

2002-01-01

There are several groups at JPL (Jet Propulsion Laboratory) that are committed to concurrent design efforts, two are featured here. Center for Space Mission Architecture and Design (CSMAD) enables the practical application of advanced process technologies in JPL's mission architecture process. Team I functions as an incubator for projects that are in the Discovery, and even pre-Discovery proposal stages. JPL's concurrent design environment is to a large extent centered on the CAD (Computer Aided Design) file. During concurrent design sessions CAD geometry is ported to other more specialized engineering design packages.

MHD Modeling of the Interaction of the Solar Wind With Venus

NASA Technical Reports Server (NTRS)

Steinolfson, R. S.

1996-01-01

The primary objective of this research program is to improve our understanding of the physical processes occurring in the interaction of the solar wind with Venus. This will be accomplished through the use of numerical solutions of the two- and three-dimensional magnetohydrodynamic (MHD) equations and through comparisons of the computed results with available observations. A large portion of this effort involves the study of processes due to the presence of the magnetic field and the effects of mass loading. Published papers are included in the appendix.

Hierarchical Parallelism in Finite Difference Analysis of Heat Conduction

NASA Technical Reports Server (NTRS)

Padovan, Joseph; Krishna, Lala; Gute, Douglas

1997-01-01

Based on the concept of hierarchical parallelism, this research effort resulted in highly efficient parallel solution strategies for very large scale heat conduction problems. Overall, the method of hierarchical parallelism involves the partitioning of thermal models into several substructured levels wherein an optimal balance into various associated bandwidths is achieved. The details are described in this report. Overall, the report is organized into two parts. Part 1 describes the parallel modelling methodology and associated multilevel direct, iterative and mixed solution schemes. Part 2 establishes both the formal and computational properties of the scheme.

Accelerating deep neural network training with inconsistent stochastic gradient descent.

PubMed

Wang, Linnan; Yang, Yi; Min, Renqiang; Chakradhar, Srimat

2017-09-01

Stochastic Gradient Descent (SGD) updates Convolutional Neural Network (CNN) with a noisy gradient computed from a random batch, and each batch evenly updates the network once in an epoch. This model applies the same training effort to each batch, but it overlooks the fact that the gradient variance, induced by Sampling Bias and Intrinsic Image Difference, renders different training dynamics on batches. In this paper, we develop a new training strategy for SGD, referred to as Inconsistent Stochastic Gradient Descent (ISGD) to address this problem. The core concept of ISGD is the inconsistent training, which dynamically adjusts the training effort w.r.t the loss. ISGD models the training as a stochastic process that gradually reduces down the mean of batch's loss, and it utilizes a dynamic upper control limit to identify a large loss batch on the fly. ISGD stays on the identified batch to accelerate the training with additional gradient updates, and it also has a constraint to penalize drastic parameter changes. ISGD is straightforward, computationally efficient and without requiring auxiliary memories. A series of empirical evaluations on real world datasets and networks demonstrate the promising performance of inconsistent training. Copyright © 2017 Elsevier Ltd. All rights reserved.

Overview of the TriBITS Lifecycle Model: Lean/Agile Software Lifecycle Model for Research-based Computational Science and Engineering Software

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

Bartlett, Roscoe A; Heroux, Dr. Michael A; Willenbring, James

2012-01-01

Software lifecycles are becoming an increasingly important issue for computational science & engineering (CSE) software. The process by which a piece of CSE software begins life as a set of research requirements and then matures into a trusted high-quality capability is both commonplace and extremely challenging. Although an implicit lifecycle is obviously being used in any effort, the challenges of this process--respecting the competing needs of research vs. production--cannot be overstated. Here we describe a proposal for a well-defined software lifecycle process based on modern Lean/Agile software engineering principles. What we propose is appropriate for many CSE software projects thatmore » are initially heavily focused on research but also are expected to eventually produce usable high-quality capabilities. The model is related to TriBITS, a build, integration and testing system, which serves as a strong foundation for this lifecycle model, and aspects of this lifecycle model are ingrained in the TriBITS system. Indeed this lifecycle process, if followed, will enable large-scale sustainable integration of many complex CSE software efforts across several institutions.« less

Lawrence Livermore National Laboratories Perspective on Code Development and High Performance Computing Resources in Support of the National HED/ICF Effort

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

Clouse, C. J.; Edwards, M. J.; McCoy, M. G.

2015-07-07

Through its Advanced Scientific Computing (ASC) and Inertial Confinement Fusion (ICF) code development efforts, Lawrence Livermore National Laboratory (LLNL) provides a world leading numerical simulation capability for the National HED/ICF program in support of the Stockpile Stewardship Program (SSP). In addition the ASC effort provides high performance computing platform capabilities upon which these codes are run. LLNL remains committed to, and will work with, the national HED/ICF program community to help insure numerical simulation needs are met and to make those capabilities available, consistent with programmatic priorities and available resources.

High Performance Computing for Modeling Wind Farms and Their Impact

NASA Astrophysics Data System (ADS)

Mavriplis, D.; Naughton, J. W.; Stoellinger, M. K.

2016-12-01

As energy generated by wind penetrates further into our electrical system, modeling of power production, power distribution, and the economic impact of wind-generated electricity is growing in importance. The models used for this work can range in fidelity from simple codes that run on a single computer to those that require high performance computing capabilities. Over the past several years, high fidelity models have been developed and deployed on the NCAR-Wyoming Supercomputing Center's Yellowstone machine. One of the primary modeling efforts focuses on developing the capability to compute the behavior of a wind farm in complex terrain under realistic atmospheric conditions. Fully modeling this system requires the simulation of continental flows to modeling the flow over a wind turbine blade, including down to the blade boundary level, fully 10 orders of magnitude in scale. To accomplish this, the simulations are broken up by scale, with information from the larger scales being passed to the lower scale models. In the code being developed, four scale levels are included: the continental weather scale, the local atmospheric flow in complex terrain, the wind plant scale, and the turbine scale. The current state of the models in the latter three scales will be discussed. These simulations are based on a high-order accurate dynamic overset and adaptive mesh approach, which runs at large scale on the NWSC Yellowstone machine. A second effort on modeling the economic impact of new wind development as well as improvement in wind plant performance and enhancements to the transmission infrastructure will also be discussed.

Computer- and web-based interventions to promote healthy eating among children and adolescents: a systematic review.

PubMed

Hamel, Lauren M; Robbins, Lorraine B

2013-01-01

To: (1) determine the effect of computer- and web-based interventions on improving eating behavior (e.g. increasing fruit and vegetable consumption; decreasing fat consumption) and/or diet-related physical outcomes (e.g. body mass index) among children and adolescents; and (2) examine what elements enhance success. Children and adolescents are the heaviest they have ever been. Excess weight can carry into adulthood and result in chronic health problems. Because of the capacity to reach large audiences of children and adolescents to promote healthy eating, computer- and web-based interventions hold promise for helping to curb this serious trend. However, evidence to support this approach is lacking. Systematic review using guidelines from the Cochrane Effective Practice and Organisation of Care Group. The following databases were searched for studies from 1998-2011: CINAHL; PubMed; Cochrane; PsycINFO; ERIC; and Proquest. Fifteen randomized controlled trials or quasi-experimental studies were analysed in a systematic review. Although a majority of interventions resulted in statistically significant positive changes in eating behavior and/or diet-related physical outcomes, interventions that included post intervention follow-up, ranging from 3-18 months, showed that changes were not maintained. Elements, such as conducting the intervention at school or using individually tailored feedback, may enhance success. Computer- and web-based interventions can improve eating behavior and diet-related physical outcomes among children and adolescents, particularly when conducted in schools and individually tailored. These interventions can complement and support nursing efforts to give preventive care; however, maintenance efforts are recommended. © 2012 Blackwell Publishing Ltd.

Understanding Slat Noise Sources

NASA Technical Reports Server (NTRS)

Khorrami, Medhi R.

2003-01-01

Model-scale aeroacoustic tests of large civil transports point to the leading-edge slat as a dominant high-lift noise source in the low- to mid-frequencies during aircraft approach and landing. Using generic multi-element high-lift models, complementary experimental and numerical tests were carefully planned and executed at NASA in order to isolate slat noise sources and the underlying noise generation mechanisms. In this paper, a brief overview of the supporting computational effort undertaken at NASA Langley Research Center, is provided. Both tonal and broadband aspects of slat noise are discussed. Recent gains in predicting a slat s far-field acoustic noise, current shortcomings of numerical simulations, and other remaining open issues, are presented. Finally, an example of the ever-expanding role of computational simulations in noise reduction studies also is given.

Computer integrated documentation

NASA Technical Reports Server (NTRS)

Boy, Guy

1991-01-01

The main technical issues of the Computer Integrated Documentation (CID) project are presented. The problem of automation of documents management and maintenance is analyzed both from an artificial intelligence viewpoint and from a human factors viewpoint. Possible technologies for CID are reviewed: conventional approaches to indexing and information retrieval; hypertext; and knowledge based systems. A particular effort was made to provide an appropriate representation for contextual knowledge. This representation is used to generate context on hypertext links. Thus, indexing in CID is context sensitive. The implementation of the current version of CID is described. It includes a hypertext data base, a knowledge based management and maintenance system, and a user interface. A series is also presented of theoretical considerations as navigation in hyperspace, acquisition of indexing knowledge, generation and maintenance of a large documentation, and relation to other work.

Evaluation of the leap motion controller as a new contact-free pointing device.

PubMed

Bachmann, Daniel; Weichert, Frank; Rinkenauer, Gerhard

2014-12-24

This paper presents a Fitts' law-based analysis of the user's performance in selection tasks with the Leap Motion Controller compared with a standard mouse device. The Leap Motion Controller (LMC) is a new contact-free input system for gesture-based human-computer interaction with declared sub-millimeter accuracy. Up to this point, there has hardly been any systematic evaluation of this new system available. With an error rate of 7.8% for the LMC and 2.8% for the mouse device, movement times twice as large as for a mouse device and high overall effort ratings, the Leap Motion Controller's performance as an input device for everyday generic computer pointing tasks is rather limited, at least with regard to the selection recognition provided by the LMC.

Evaluation of the Leap Motion Controller as a New Contact-Free Pointing Device

PubMed Central

Bachmann, Daniel; Weichert, Frank; Rinkenauer, Gerhard

2015-01-01

This paper presents a Fitts' law-based analysis of the user's performance in selection tasks with the Leap Motion Controller compared with a standard mouse device. The Leap Motion Controller (LMC) is a new contact-free input system for gesture-based human-computer interaction with declared sub-millimeter accuracy. Up to this point, there has hardly been any systematic evaluation of this new system available. With an error rate of 7.8 % for the LMC and 2.8% for the mouse device, movement times twice as large as for a mouse device and high overall effort ratings, the Leap Motion Controller's performance as an input device for everyday generic computer pointing tasks is rather limited, at least with regard to the selection recognition provided by the LMC. PMID:25609043

correlcalc: Two-point correlation function from redshift surveys

NASA Astrophysics Data System (ADS)

Rohin, Yeluripati

2017-11-01

correlcalc calculates two-point correlation function (2pCF) of galaxies/quasars using redshift surveys. It can be used for any assumed geometry or Cosmology model. Using BallTree algorithms to reduce the computational effort for large datasets, it is a parallelised code suitable for running on clusters as well as personal computers. It takes redshift (z), Right Ascension (RA) and Declination (DEC) data of galaxies and random catalogs as inputs in form of ascii or fits files. If random catalog is not provided, it generates one of desired size based on the input redshift distribution and mangle polygon file (in .ply format) describing the survey geometry. It also calculates different realisations of (3D) anisotropic 2pCF. Optionally it makes healpix maps of the survey providing visualization.

Large scale in vivo recordings to study neuronal biophysics.

PubMed

Giocomo, Lisa M

2015-06-01

Over the last several years, technological advances have enabled researchers to more readily observe single-cell membrane biophysics in awake, behaving animals. Studies utilizing these technologies have provided important insights into the mechanisms generating functional neural codes in both sensory and non-sensory cortical circuits. Crucial for a deeper understanding of how membrane biophysics control circuit dynamics however, is a continued effort to move toward large scale studies of membrane biophysics, in terms of the numbers of neurons and ion channels examined. Future work faces a number of theoretical and technical challenges on this front but recent technological developments hold great promise for a larger scale understanding of how membrane biophysics contribute to circuit coding and computation. Copyright © 2014 Elsevier Ltd. All rights reserved.

ReOpt[trademark] V2.0 user guide

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

White, M K; Bryant, J L

1992-10-01

Cleaning up the large number of contaminated waste sites at Department of Energy (DOE) facilities in the US presents a large and complex problem. Each waste site poses a singular set of circumstances (different contaminants, environmental concerns, and regulations) that affect selection of an appropriate response. Pacific Northwest Laboratory (PNL) developed ReOpt to provide information about the remedial action technologies that are currently available. It is an easy-to-use personal computer program and database that contains data about these remedial technologies and auxiliary data about contaminants and regulations. ReOpt will enable engineers and planners involved in environmental restoration efforts to quicklymore » identify potentially applicable environmental restoration technologies and access corresponding information required to select cleanup activities for DOE sites.« less

SAMSAN- MODERN NUMERICAL METHODS FOR CLASSICAL SAMPLED SYSTEM ANALYSIS

NASA Technical Reports Server (NTRS)

Frisch, H. P.

1994-01-01

SAMSAN was developed to aid the control system analyst by providing a self consistent set of computer algorithms that support large order control system design and evaluation studies, with an emphasis placed on sampled system analysis. Control system analysts have access to a vast array of published algorithms to solve an equally large spectrum of controls related computational problems. The analyst usually spends considerable time and effort bringing these published algorithms to an integrated operational status and often finds them less general than desired. SAMSAN reduces the burden on the analyst by providing a set of algorithms that have been well tested and documented, and that can be readily integrated for solving control system problems. Algorithm selection for SAMSAN has been biased toward numerical accuracy for large order systems with computational speed and portability being considered important but not paramount. In addition to containing relevant subroutines from EISPAK for eigen-analysis and from LINPAK for the solution of linear systems and related problems, SAMSAN contains the following not so generally available capabilities: 1) Reduction of a real non-symmetric matrix to block diagonal form via a real similarity transformation matrix which is well conditioned with respect to inversion, 2) Solution of the generalized eigenvalue problem with balancing and grading, 3) Computation of all zeros of the determinant of a matrix of polynomials, 4) Matrix exponentiation and the evaluation of integrals involving the matrix exponential, with option to first block diagonalize, 5) Root locus and frequency response for single variable transfer functions in the S, Z, and W domains, 6) Several methods of computing zeros for linear systems, and 7) The ability to generate documentation "on demand". All matrix operations in the SAMSAN algorithms assume non-symmetric matrices with real double precision elements. There is no fixed size limit on any matrix in any SAMSAN algorithm; however, it is generally agreed by experienced users, and in the numerical error analysis literature, that computation with non-symmetric matrices of order greater than about 200 should be avoided or treated with extreme care. SAMSAN attempts to support the needs of application oriented analysis by providing: 1) a methodology with unlimited growth potential, 2) a methodology to insure that associated documentation is current and available "on demand", 3) a foundation of basic computational algorithms that most controls analysis procedures are based upon, 4) a set of check out and evaluation programs which demonstrate usage of the algorithms on a series of problems which are structured to expose the limits of each algorithm's applicability, and 5) capabilities which support both a priori and a posteriori error analysis for the computational algorithms provided. The SAMSAN algorithms are coded in FORTRAN 77 for batch or interactive execution and have been implemented on a DEC VAX computer under VMS 4.7. An effort was made to assure that the FORTRAN source code was portable and thus SAMSAN may be adaptable to other machine environments. The documentation is included on the distribution tape or can be purchased separately at the price below. SAMSAN version 2.0 was developed in 1982 and updated to version 3.0 in 1988.

The Design of PC/MISI, a PC-Based Common User Interface to Remote Information Storage and Retrieval Systems. M.S. ThesisFinal Report, 1 Jul. 1985 - 31 Dec. 1987

NASA Technical Reports Server (NTRS)

Dominick, Wayne D. (Editor); Hall, Philip P.

1985-01-01

The amount of information contained in the data bases of large-scale information storage and retrieval systems is very large and growing at a rapid rate. The methods available for assessing this information have not been successful in making the information easily available to the people who have the greatest need for it. This thesis describes the design of a personal computer based system which will provide a means for these individuals to retrieve this data through one standardized interface. The thesis identifies each of the major problems associated with providing access to casual users of IS and R systems and describes the manner in which these problems are to be solved by the utilization of the local processing power of a PC. Additional capabilities, not available with standard access methods, are also provided to improve the user's ability to make use of this information. The design of PC/MISI is intended to facilitate its use as a research vehicle. Evaluation mechanisms and possible areas of future research are described. The PC/MISI development effort is part of a larger research effort directed at improving access to remote IS and R systems. This research effort, supported in part by NASA, is also reviewed.

A Simple XML Producer-Consumer Protocol

NASA Technical Reports Server (NTRS)

Smith, Warren; Gunter, Dan; Quesnel, Darcy; Biegel, Bryan (Technical Monitor)

2001-01-01

There are many different projects from government, academia, and industry that provide services for delivering events in distributed environments. The problem with these event services is that they are not general enough to support all uses and they speak different protocols so that they cannot interoperate. We require such interoperability when we, for example, wish to analyze the performance of an application in a distributed environment. Such an analysis might require performance information from the application, computer systems, networks, and scientific instruments. In this work we propose and evaluate a standard XML-based protocol for the transmission of events in distributed systems. One recent trend in government and academic research is the development and deployment of computational grids. Computational grids are large-scale distributed systems that typically consist of high-performance compute, storage, and networking resources. Examples of such computational grids are the DOE Science Grid, the NASA Information Power Grid (IPG), and the NSF Partnerships for Advanced Computing Infrastructure (PACIs). The major effort to deploy these grids is in the area of developing the software services to allow users to execute applications on these large and diverse sets of resources. These services include security, execution of remote applications, managing remote data, access to information about resources and services, and so on. There are several toolkits for providing these services such as Globus, Legion, and Condor. As part of these efforts to develop computational grids, the Global Grid Forum is working to standardize the protocols and APIs used by various grid services. This standardization will allow interoperability between the client and server software of the toolkits that are providing the grid services. The goal of the Performance Working Group of the Grid Forum is to standardize protocols and representations related to the storage and distribution of performance data. These standard protocols and representations must support tasks such as profiling parallel applications, monitoring the status of computers and networks, and monitoring the performance of services provided by a computational grid. This paper describes a proposed protocol and data representation for the exchange of events in a distributed system. The protocol exchanges messages formatted in XML and it can be layered atop any low-level communication protocol such as TCP or UDP Further, we describe Java and C++ implementations of this protocol and discuss their performance. The next section will provide some further background information. Section 3 describes the main communication patterns of our protocol. Section 4 describes how we represent events and related information using XML. Section 5 describes our protocol and Section 6 discusses the performance of two implementations of the protocol. Finally, an appendix provides the XML Schema definition of our protocol and event information.

An Improved Neutron Transport Algorithm for HZETRN2006

NASA Astrophysics Data System (ADS)

Slaba, Tony

NASA's new space exploration initiative includes plans for long term human presence in space thereby placing new emphasis on space radiation analyses. In particular, a systematic effort of verification, validation and uncertainty quantification of the tools commonly used for radiation analysis for vehicle design and mission planning has begun. In this paper, the numerical error associated with energy discretization in HZETRN2006 is addressed; large errors in the low-energy portion of the neutron fluence spectrum are produced due to a numerical truncation error in the transport algorithm. It is shown that the truncation error results from the narrow energy domain of the neutron elastic spectral distributions, and that an extremely fine energy grid is required in order to adequately resolve the problem under the current formulation. Since adding a sufficient number of energy points will render the code computationally inefficient, we revisit the light-ion transport theory developed for HZETRN2006 and focus on neutron elastic interactions. The new approach that is developed numerically integrates with adequate resolution in the energy domain without affecting the run-time of the code and is easily incorporated into the current code. Efforts were also made to optimize the computational efficiency of the light-ion propagator; a brief discussion of the efforts is given along with run-time comparisons between the original and updated codes. Convergence testing is then completed by running the code for various environments and shielding materials with many different energy grids to ensure stability of the proposed method.

Hypersonic Experimental and Computational Capability, Improvement and Validation. Volume 2

NASA Technical Reports Server (NTRS)

Muylaert, Jean (Editor); Kumar, Ajay (Editor); Dujarric, Christian (Editor)

1998-01-01

The results of the phase 2 effort conducted under AGARD Working Group 18 on Hypersonic Experimental and Computational Capability, Improvement and Validation are presented in this report. The first volume, published in May 1996, mainly focused on the design methodology, plans and some initial results of experiments that had been conducted to serve as validation benchmarks. The current volume presents the detailed experimental and computational data base developed during this effort.

[Earth Science Technology Office's Computational Technologies Project

NASA Technical Reports Server (NTRS)

Fischer, James (Technical Monitor); Merkey, Phillip

2005-01-01

This grant supported the effort to characterize the problem domain of the Earth Science Technology Office's Computational Technologies Project, to engage the Beowulf Cluster Computing Community as well as the High Performance Computing Research Community so that we can predict the applicability of said technologies to the scientific community represented by the CT project and formulate long term strategies to provide the computational resources necessary to attain the anticipated scientific objectives of the CT project. Specifically, the goal of the evaluation effort is to use the information gathered over the course of the Round-3 investigations to quantify the trends in scientific expectations, the algorithmic requirements and capabilities of high-performance computers to satisfy this anticipated need.

CANFAR + Skytree: Mining Massive Datasets as an Essential Part of the Future of Astronomy

NASA Astrophysics Data System (ADS)

Ball, Nicholas M.

2013-01-01

The future study of large astronomical datasets, consisting of hundreds of millions to billions of objects, will be dominated by large computing resources, and by analysis tools of the necessary scalability and sophistication to extract useful information. Significant effort will be required to fulfil their potential as a provider of the next generation of science results. To-date, computing systems have allowed either sophisticated analysis of small datasets, e.g., most astronomy software, or simple analysis of large datasets, e.g., database queries. At the Canadian Astronomy Data Centre, we have combined our cloud computing system, the Canadian Advanced Network for Astronomical Research (CANFAR), with the world's most advanced machine learning software, Skytree, to create the world's first cloud computing system for data mining in astronomy. This allows the full sophistication of the huge fields of data mining and machine learning to be applied to the hundreds of millions of objects that make up current large datasets. CANFAR works by utilizing virtual machines, which appear to the user as equivalent to a desktop. Each machine is replicated as desired to perform large-scale parallel processing. Such an arrangement carries far more flexibility than other cloud systems, because it enables the user to immediately install and run the same code that they already utilize for science on their desktop. We demonstrate the utility of the CANFAR + Skytree system by showing science results obtained, including assigning photometric redshifts with full probability density functions (PDFs) to a catalog of approximately 133 million galaxies from the MegaPipe reductions of the Canada-France-Hawaii Telescope Legacy Wide and Deep surveys. Each PDF is produced nonparametrically from 100 instances of the photometric parameters for each galaxy, generated by perturbing within the errors on the measurements. Hence, we produce, store, and assign redshifts to, a catalog of over 13 billion object instances. This catalog is comparable in size to those expected from next-generation surveys, such as Large Synoptic Survey Telescope. The CANFAR+Skytree system is open for use by any interested member of the astronomical community.

Numerical Propulsion System Simulation (NPSS) 1999 Industry Review

NASA Technical Reports Server (NTRS)

Lytle, John; Follen, Greg; Naiman, Cynthia; Evans, Austin

2000-01-01

The technologies necessary to enable detailed numerical simulations of complete propulsion systems are being developed at the NASA Glenn Research Center in cooperation with industry, academia, and other government agencies. Large scale, detailed simulations will be of great value to the nation because they eliminate some of the costly testing required to develop and certify advanced propulsion systems. In addition, time and cost savings will be achieved by enabling design details to be evaluated early in the development process before a commitment is made to a specific design. This concept is called the Numerical Propulsion System Simulation (NPSS). NPSS consists of three main elements: (1) engineering models that enable multidisciplinary analysis of large subsystems and systems at various levels of detail, (2) a simulation environment that maximizes designer productivity, and (3) a cost-effective, high-performance computing platform. A fundamental requirement of the concept is that the simulations must be capable of overnight execution on easily accessible computing platforms. This will greatly facilitate the use of large-scale simulations in a design environment. This paper describes the current status of the NPSS with specific emphasis on the progress made over the past year on air breathing propulsion applications. In addition, the paper contains a summary of the feedback received from industry partners in the development effort and the actions taken over the past year to respond to that feedback. The NPSS development was supported in FY99 by the High Performance Computing and Communications Program.

Removing the center from computing: biology's new mode of digital knowledge production.

PubMed

November, Joseph

2011-06-01

This article shows how the USA's National Institutes of Health (NIH) helped to bring about a major shift in the way computers are used to produce knowledge and in the design of computers themselves as a consequence of its early 1960s efforts to introduce information technology to biologists. Starting in 1960 the NIH sought to reform the life sciences by encouraging researchers to make use of digital electronic computers, but despite generous federal support biologists generally did not embrace the new technology. Initially the blame fell on biologists' lack of appropriate (i.e. digital) data for computers to process. However, when the NIH consulted MIT computer architect Wesley Clark about this problem, he argued that the computer's quality as a device that was centralized posed an even greater challenge to potential biologist users than did the computer's need for digital data. Clark convinced the NIH that if the agency hoped to effectively computerize biology, it would need to satisfy biologists' experimental and institutional needs by providing them the means to use a computer without going to a computing center. With NIH support, Clark developed the 1963 Laboratory Instrument Computer (LINC), a small, real-time interactive computer intended to be used inside the laboratory and controlled entirely by its biologist users. Once built, the LINC provided a viable alternative to the 1960s norm of large computers housed in computing centers. As such, the LINC not only became popular among biologists, but also served in later decades as an important precursor of today's computing norm in the sciences and far beyond, the personal computer.

Deep Unsupervised Learning on a Desktop PC: A Primer for Cognitive Scientists.

PubMed

Testolin, Alberto; Stoianov, Ivilin; De Filippo De Grazia, Michele; Zorzi, Marco

2013-01-01

Deep belief networks hold great promise for the simulation of human cognition because they show how structured and abstract representations may emerge from probabilistic unsupervised learning. These networks build a hierarchy of progressively more complex distributed representations of the sensory data by fitting a hierarchical generative model. However, learning in deep networks typically requires big datasets and it can involve millions of connection weights, which implies that simulations on standard computers are unfeasible. Developing realistic, medium-to-large-scale learning models of cognition would therefore seem to require expertise in programing parallel-computing hardware, and this might explain why the use of this promising approach is still largely confined to the machine learning community. Here we show how simulations of deep unsupervised learning can be easily performed on a desktop PC by exploiting the processors of low cost graphic cards (graphic processor units) without any specific programing effort, thanks to the use of high-level programming routines (available in MATLAB or Python). We also show that even an entry-level graphic card can outperform a small high-performance computing cluster in terms of learning time and with no loss of learning quality. We therefore conclude that graphic card implementations pave the way for a widespread use of deep learning among cognitive scientists for modeling cognition and behavior.

Deep Unsupervised Learning on a Desktop PC: A Primer for Cognitive Scientists

PubMed Central

Testolin, Alberto; Stoianov, Ivilin; De Filippo De Grazia, Michele; Zorzi, Marco

2013-01-01

Deep belief networks hold great promise for the simulation of human cognition because they show how structured and abstract representations may emerge from probabilistic unsupervised learning. These networks build a hierarchy of progressively more complex distributed representations of the sensory data by fitting a hierarchical generative model. However, learning in deep networks typically requires big datasets and it can involve millions of connection weights, which implies that simulations on standard computers are unfeasible. Developing realistic, medium-to-large-scale learning models of cognition would therefore seem to require expertise in programing parallel-computing hardware, and this might explain why the use of this promising approach is still largely confined to the machine learning community. Here we show how simulations of deep unsupervised learning can be easily performed on a desktop PC by exploiting the processors of low cost graphic cards (graphic processor units) without any specific programing effort, thanks to the use of high-level programming routines (available in MATLAB or Python). We also show that even an entry-level graphic card can outperform a small high-performance computing cluster in terms of learning time and with no loss of learning quality. We therefore conclude that graphic card implementations pave the way for a widespread use of deep learning among cognitive scientists for modeling cognition and behavior. PMID:23653617

Using an object-based grid system to evaluate a newly developed EP approach to formulate SVMs as applied to the classification of organophosphate nerve agents

NASA Astrophysics Data System (ADS)

Land, Walker H., Jr.; Lewis, Michael; Sadik, Omowunmi; Wong, Lut; Wanekaya, Adam; Gonzalez, Richard J.; Balan, Arun

2004-04-01

This paper extends the classification approaches described in reference [1] in the following way: (1.) developing and evaluating a new method for evolving organophosphate nerve agent Support Vector Machine (SVM) classifiers using Evolutionary Programming, (2.) conducting research experiments using a larger database of organophosphate nerve agents, and (3.) upgrading the architecture to an object-based grid system for evaluating the classification of EP derived SVMs. Due to the increased threats of chemical and biological weapons of mass destruction (WMD) by international terrorist organizations, a significant effort is underway to develop tools that can be used to detect and effectively combat biochemical warfare. This paper reports the integration of multi-array sensors with Support Vector Machines (SVMs) for the detection of organophosphates nerve agents using a grid computing system called Legion. Grid computing is the use of large collections of heterogeneous, distributed resources (including machines, databases, devices, and users) to support large-scale computations and wide-area data access. Finally, preliminary results using EP derived support vector machines designed to operate on distributed systems have provided accurate classification results. In addition, distributed training time architectures are 50 times faster when compared to standard iterative training time methods.

How localized is ``local?'' Efficiency vs. accuracy of O(N) domain decomposition in local orbital based all-electron electronic structure theory

NASA Astrophysics Data System (ADS)

Havu, Vile; Blum, Volker; Scheffler, Matthias

2007-03-01

Numeric atom-centered local orbitals (NAO) are efficient basis sets for all-electron electronic structure theory. The locality of NAO's can be exploited to render (in principle) all operations of the self-consistency cycle O(N). This is straightforward for 3D integrals using domain decomposition into spatially close subsets of integration points, enabling critical computational savings that are effective from ˜tens of atoms (no significant overhead for smaller systems) and make large systems (100s of atoms) computationally feasible. Using a new all-electron NAO-based code,^1 we investigate the quantitative impact of exploiting this locality on two distinct classes of systems: Large light-element molecules [Alanine-based polypeptide chains (Ala)n], and compact transition metal clusters. Strict NAO locality is achieved by imposing a cutoff potential with an onset radius rc, and exploited by appropriately shaped integration domains (subsets of integration points). Conventional tight rc<= 3å have no measurable accuracy impact in (Ala)n, but introduce inaccuracies of 20-30 meV/atom in Cun. The domain shape impacts the computational effort by only 10-20 % for reasonable rc. ^1 V. Blum, R. Gehrke, P. Havu, V. Havu, M. Scheffler, The FHI Ab Initio Molecular Simulations (aims) Project, Fritz-Haber-Institut, Berlin (2006).

A comparative analysis of support vector machines and extreme learning machines.

PubMed

Liu, Xueyi; Gao, Chuanhou; Li, Ping

2012-09-01

The theory of extreme learning machines (ELMs) has recently become increasingly popular. As a new learning algorithm for single-hidden-layer feed-forward neural networks, an ELM offers the advantages of low computational cost, good generalization ability, and ease of implementation. Hence the comparison and model selection between ELMs and other kinds of state-of-the-art machine learning approaches has become significant and has attracted many research efforts. This paper performs a comparative analysis of the basic ELMs and support vector machines (SVMs) from two viewpoints that are different from previous works: one is the Vapnik-Chervonenkis (VC) dimension, and the other is their performance under different training sample sizes. It is shown that the VC dimension of an ELM is equal to the number of hidden nodes of the ELM with probability one. Additionally, their generalization ability and computational complexity are exhibited with changing training sample size. ELMs have weaker generalization ability than SVMs for small sample but can generalize as well as SVMs for large sample. Remarkably, great superiority in computational speed especially for large-scale sample problems is found in ELMs. The results obtained can provide insight into the essential relationship between them, and can also serve as complementary knowledge for their past experimental and theoretical comparisons. Copyright © 2012 Elsevier Ltd. All rights reserved.

A physics-motivated Centroidal Voronoi Particle domain decomposition method

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

Fu, Lin, E-mail: lin.fu@tum.de; Hu, Xiangyu Y., E-mail: xiangyu.hu@tum.de; Adams, Nikolaus A., E-mail: nikolaus.adams@tum.de

2017-04-15

In this paper, we propose a novel domain decomposition method for large-scale simulations in continuum mechanics by merging the concepts of Centroidal Voronoi Tessellation (CVT) and Voronoi Particle dynamics (VP). The CVT is introduced to achieve a high-level compactness of the partitioning subdomains by the Lloyd algorithm which monotonically decreases the CVT energy. The number of computational elements between neighboring partitioning subdomains, which scales the communication effort for parallel simulations, is optimized implicitly as the generated partitioning subdomains are convex and simply connected with small aspect-ratios. Moreover, Voronoi Particle dynamics employing physical analogy with a tailored equation of state ismore » developed, which relaxes the particle system towards the target partition with good load balance. Since the equilibrium is computed by an iterative approach, the partitioning subdomains exhibit locality and the incremental property. Numerical experiments reveal that the proposed Centroidal Voronoi Particle (CVP) based algorithm produces high-quality partitioning with high efficiency, independently of computational-element types. Thus it can be used for a wide range of applications in computational science and engineering.« less

Turbocharged molecular discovery of OLED emitters: from high-throughput quantum simulation to highly efficient TADF devices

NASA Astrophysics Data System (ADS)

Gómez-Bombarelli, Rafael; Aguilera-Iparraguirre, Jorge; Hirzel, Timothy D.; Ha, Dong-Gwang; Einzinger, Markus; Wu, Tony; Baldo, Marc A.; Aspuru-Guzik, Alán.

2016-09-01

Discovering new OLED emitters requires many experiments to synthesize candidates and test performance in devices. Large scale computer simulation can greatly speed this search process but the problem remains challenging enough that brute force application of massive computing power is not enough to successfully identify novel structures. We report a successful High Throughput Virtual Screening study that leveraged a range of methods to optimize the search process. The generation of candidate structures was constrained to contain combinatorial explosion. Simulations were tuned to the specific problem and calibrated with experimental results. Experimentalists and theorists actively collaborated such that experimental feedback was regularly utilized to update and shape the computational search. Supervised machine learning methods prioritized candidate structures prior to quantum chemistry simulation to prevent wasting compute on likely poor performers. With this combination of techniques, each multiplying the strength of the search, this effort managed to navigate an area of molecular space and identify hundreds of promising OLED candidate structures. An experimentally validated selection of this set shows emitters with external quantum efficiencies as high as 22%.

A physics-motivated Centroidal Voronoi Particle domain decomposition method

NASA Astrophysics Data System (ADS)

Fu, Lin; Hu, Xiangyu Y.; Adams, Nikolaus A.

2017-04-01

In this paper, we propose a novel domain decomposition method for large-scale simulations in continuum mechanics by merging the concepts of Centroidal Voronoi Tessellation (CVT) and Voronoi Particle dynamics (VP). The CVT is introduced to achieve a high-level compactness of the partitioning subdomains by the Lloyd algorithm which monotonically decreases the CVT energy. The number of computational elements between neighboring partitioning subdomains, which scales the communication effort for parallel simulations, is optimized implicitly as the generated partitioning subdomains are convex and simply connected with small aspect-ratios. Moreover, Voronoi Particle dynamics employing physical analogy with a tailored equation of state is developed, which relaxes the particle system towards the target partition with good load balance. Since the equilibrium is computed by an iterative approach, the partitioning subdomains exhibit locality and the incremental property. Numerical experiments reveal that the proposed Centroidal Voronoi Particle (CVP) based algorithm produces high-quality partitioning with high efficiency, independently of computational-element types. Thus it can be used for a wide range of applications in computational science and engineering.

Personal computer security: part 1. Firewalls, antivirus software, and Internet security suites.

PubMed

Caruso, Ronald D

2003-01-01

Personal computer (PC) security in the era of the Health Insurance Portability and Accountability Act of 1996 (HIPAA) involves two interrelated elements: safeguarding the basic computer system itself and protecting the information it contains and transmits, including personal files. HIPAA regulations have toughened the requirements for securing patient information, requiring every radiologist with such data to take further precautions. Security starts with physically securing the computer. Account passwords and a password-protected screen saver should also be set up. A modern antivirus program can easily be installed and configured. File scanning and updating of virus definitions are simple processes that can largely be automated and should be performed at least weekly. A software firewall is also essential for protection from outside intrusion, and an inexpensive hardware firewall can provide yet another layer of protection. An Internet security suite yields additional safety. Regular updating of the security features of installed programs is important. Obtaining a moderate degree of PC safety and security is somewhat inconvenient but is necessary and well worth the effort. Copyright RSNA, 2003

Computational Methods for Stability and Control (COMSAC): The Time Has Come

NASA Technical Reports Server (NTRS)

Hall, Robert M.; Biedron, Robert T.; Ball, Douglas N.; Bogue, David R.; Chung, James; Green, Bradford E.; Grismer, Matthew J.; Brooks, Gregory P.; Chambers, Joseph R.

2005-01-01

Powerful computational fluid dynamics (CFD) tools have emerged that appear to offer significant benefits as an adjunct to the experimental methods used by the stability and control community to predict aerodynamic parameters. The decreasing costs for and increasing availability of computing hours are making these applications increasingly viable as time goes on and the cost of computing continues to drop. This paper summarizes the efforts of four organizations to utilize high-end computational fluid dynamics (CFD) tools to address the challenges of the stability and control arena. General motivation and the backdrop for these efforts will be summarized as well as examples of current applications.

Parallel evolutionary computation in bioinformatics applications.

PubMed

Pinho, Jorge; Sobral, João Luis; Rocha, Miguel

2013-05-01

A large number of optimization problems within the field of Bioinformatics require methods able to handle its inherent complexity (e.g. NP-hard problems) and also demand increased computational efforts. In this context, the use of parallel architectures is a necessity. In this work, we propose ParJECoLi, a Java based library that offers a large set of metaheuristic methods (such as Evolutionary Algorithms) and also addresses the issue of its efficient execution on a wide range of parallel architectures. The proposed approach focuses on the easiness of use, making the adaptation to distinct parallel environments (multicore, cluster, grid) transparent to the user. Indeed, this work shows how the development of the optimization library can proceed independently of its adaptation for several architectures, making use of Aspect-Oriented Programming. The pluggable nature of parallelism related modules allows the user to easily configure its environment, adding parallelism modules to the base source code when needed. The performance of the platform is validated with two case studies within biological model optimization. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

GW/Bethe-Salpeter calculations for charged and model systems from real-space DFT

NASA Astrophysics Data System (ADS)

Strubbe, David A.

GW and Bethe-Salpeter (GW/BSE) calculations use mean-field input from density-functional theory (DFT) calculations to compute excited states of a condensed-matter system. Many parts of a GW/BSE calculation are efficiently performed in a plane-wave basis, and extensive effort has gone into optimizing and parallelizing plane-wave GW/BSE codes for large-scale computations. Most straightforwardly, plane-wave DFT can be used as a starting point, but real-space DFT is also an attractive starting point: it is systematically convergeable like plane waves, can take advantage of efficient domain parallelization for large systems, and is well suited physically for finite and especially charged systems. The flexibility of a real-space grid also allows convenient calculations on non-atomic model systems. I will discuss the interfacing of a real-space (TD)DFT code (Octopus, www.tddft.org/programs/octopus) with a plane-wave GW/BSE code (BerkeleyGW, www.berkeleygw.org), consider performance issues and accuracy, and present some applications to simple and paradigmatic systems that illuminate fundamental properties of these approximations in many-body perturbation theory.

Operational evaluation of high-throughput community-based mass prophylaxis using Just-in-time training.

PubMed

Spitzer, James D; Hupert, Nathaniel; Duckart, Jonathan; Xiong, Wei

2007-01-01

Community-based mass prophylaxis is a core public health operational competency, but staffing needs may overwhelm the local trained health workforce. Just-in-time (JIT) training of emergency staff and computer modeling of workforce requirements represent two complementary approaches to address this logistical problem. Multnomah County, Oregon, conducted a high-throughput point of dispensing (POD) exercise to test JIT training and computer modeling to validate POD staffing estimates. The POD had 84% non-health-care worker staff and processed 500 patients per hour. Post-exercise modeling replicated observed staff utilization levels and queue formation, including development and amelioration of a large medical evaluation queue caused by lengthy processing times and understaffing in the first half-hour of the exercise. The exercise confirmed the feasibility of using JIT training for high-throughput antibiotic dispensing clinics staffed largely by nonmedical professionals. Patient processing times varied over the course of the exercise, with important implications for both staff reallocation and future POD modeling efforts. Overall underutilization of staff revealed the opportunity for greater efficiencies and even higher future throughputs.

Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems

DOE PAGES

Radak, Brian K.; Chipot, Christophe; Suh, Donghyuk; ...

2017-11-07

We report that an increasingly important endeavor is to develop computational strategies that enable molecular dynamics (MD) simulations of biomolecular systems with spontaneous changes in protonation states under conditions of constant pH. The present work describes our efforts to implement the powerful constant-pH MD simulation method, based on a hybrid nonequilibrium MD/Monte Carlo (neMD/MC) technique within the highly scalable program NAMD. The constant-pH hybrid neMD/MC method has several appealing features; it samples the correct semigrand canonical ensemble rigorously, the computational cost increases linearly with the number of titratable sites, and it is applicable to explicit solvent simulations. The present implementationmore » of the constant-pH hybrid neMD/MC in NAMD is designed to handle a wide range of biomolecular systems with no constraints on the choice of force field. Furthermore, the sampling efficiency can be adaptively improved on-the-fly by adjusting algorithmic parameters during the simulation. Finally, illustrative examples emphasizing medium- and large-scale applications on next-generation supercomputing architectures are provided.« less

Estimation of the Thermal Process in the Honeycomb Panel by a Monte Carlo Method

NASA Astrophysics Data System (ADS)

Gusev, S. A.; Nikolaev, V. N.

2018-01-01

A new Monte Carlo method for estimating the thermal state of the heat insulation containing honeycomb panels is proposed in the paper. The heat transfer in the honeycomb panel is described by a boundary value problem for a parabolic equation with discontinuous diffusion coefficient and boundary conditions of the third kind. To obtain an approximate solution, it is proposed to use the smoothing of the diffusion coefficient. After that, the obtained problem is solved on the basis of the probability representation. The probability representation is the expectation of the functional of the diffusion process corresponding to the boundary value problem. The process of solving the problem is reduced to numerical statistical modelling of a large number of trajectories of the diffusion process corresponding to the parabolic problem. It was used earlier the Euler method for this object, but that requires a large computational effort. In this paper the method is modified by using combination of the Euler and the random walk on moving spheres methods. The new approach allows us to significantly reduce the computation costs.

The single-scattering properties of black carbon aggregates determined from the geometric-optics surface-wave approach and the T-matrix method

NASA Astrophysics Data System (ADS)

Takano, Y.; Liou, K. N.; Kahnert, M.; Yang, P.

2013-08-01

The single-scattering properties of eight black carbon (BC, soot) fractal aggregates, composed of primary spheres from 7 to 600, computed by the geometric-optics surface-wave (GOS) approach coupled with the Rayleigh-Gans-Debye (RGD) adjustment for size parameters smaller than approximately 2, are compared with those determined from the superposition T-matrix method. We show that under the condition of random orientation, the results from GOS/RGD are in general agreement with those from T-matrix in terms of the extinction and absorption cross-sections, the single-scattering co-albedo, and the asymmetry factor. When compared with the specific absorption (m2/g) measured in the laboratory, we illustrate that using the observed radii of primary spheres ranging from 3.3 to 25 nm, the theoretical values determined from GOS/RGD for primary sphere numbers of 100-600 are within the range of measured values. The GOS approach can be effectively applied to aggregates composed of a large number of primary spheres (e.g., >6000) and large size parameters (≫2) in terms of computational efforts.

Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems

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

Radak, Brian K.; Chipot, Christophe; Suh, Donghyuk

We report that an increasingly important endeavor is to develop computational strategies that enable molecular dynamics (MD) simulations of biomolecular systems with spontaneous changes in protonation states under conditions of constant pH. The present work describes our efforts to implement the powerful constant-pH MD simulation method, based on a hybrid nonequilibrium MD/Monte Carlo (neMD/MC) technique within the highly scalable program NAMD. The constant-pH hybrid neMD/MC method has several appealing features; it samples the correct semigrand canonical ensemble rigorously, the computational cost increases linearly with the number of titratable sites, and it is applicable to explicit solvent simulations. The present implementationmore » of the constant-pH hybrid neMD/MC in NAMD is designed to handle a wide range of biomolecular systems with no constraints on the choice of force field. Furthermore, the sampling efficiency can be adaptively improved on-the-fly by adjusting algorithmic parameters during the simulation. Finally, illustrative examples emphasizing medium- and large-scale applications on next-generation supercomputing architectures are provided.« less

Efficient computation of the phylogenetic likelihood function on multi-gene alignments and multi-core architectures.

PubMed

Stamatakis, Alexandros; Ott, Michael

2008-12-27

The continuous accumulation of sequence data, for example, due to novel wet-laboratory techniques such as pyrosequencing, coupled with the increasing popularity of multi-gene phylogenies and emerging multi-core processor architectures that face problems of cache congestion, poses new challenges with respect to the efficient computation of the phylogenetic maximum-likelihood (ML) function. Here, we propose two approaches that can significantly speed up likelihood computations that typically represent over 95 per cent of the computational effort conducted by current ML or Bayesian inference programs. Initially, we present a method and an appropriate data structure to efficiently compute the likelihood score on 'gappy' multi-gene alignments. By 'gappy' we denote sampling-induced gaps owing to missing sequences in individual genes (partitions), i.e. not real alignment gaps. A first proof-of-concept implementation in RAXML indicates that this approach can accelerate inferences on large and gappy alignments by approximately one order of magnitude. Moreover, we present insights and initial performance results on multi-core architectures obtained during the transition from an OpenMP-based to a Pthreads-based fine-grained parallelization of the ML function.

A practical approach to virtualization in HEP

NASA Astrophysics Data System (ADS)

Buncic, P.; Aguado Sánchez, C.; Blomer, J.; Harutyunyan, A.; Mudrinic, M.

2011-01-01

In the attempt to solve the problem of processing data coming from LHC experiments at CERN at a rate of 15PB per year, for almost a decade the High Enery Physics (HEP) community has focused its efforts on the development of the Worldwide LHC Computing Grid. This generated large interest and expectations promising to revolutionize computing. Meanwhile, having initially taken part in the Grid standardization process, industry has moved in a different direction and started promoting the Cloud Computing paradigm which aims to solve problems on a similar scale and in equally seamless way as it was expected in the idealized Grid approach. A key enabling technology behind Cloud computing is server virtualization. In early 2008, an R&D project was established in the PH-SFT group at CERN to investigate how virtualization technology could be used to improve and simplify the daily interaction of physicists with experiment software frameworks and the Grid infrastructure. In this article we shall first briefly compare Grid and Cloud computing paradigms and then summarize the results of the R&D activity pointing out where and how virtualization technology could be effectively used in our field in order to maximize practical benefits whilst avoiding potential pitfalls.

Enabling Disabled Persons to Gain Access to Digital Media

NASA Technical Reports Server (NTRS)

Beach, Glenn; OGrady, Ryan

2011-01-01

A report describes the first phase in an effort to enhance the NaviGaze software to enable profoundly disabled persons to operate computers. (Running on a Windows-based computer equipped with a video camera aimed at the user s head, the original NaviGaze software processes the user's head movements and eye blinks into cursor movements and mouse clicks to enable hands-free control of the computer.) To accommodate large variations in movement capabilities among disabled individuals, one of the enhancements was the addition of a graphical user interface for selection of parameters that affect the way the software interacts with the computer and tracks the user s movements. Tracking algorithms were improved to reduce sensitivity to rotations and reduce the likelihood of tracking the wrong features. Visual feedback to the user was improved to provide an indication of the state of the computer system. It was found that users can quickly learn to use the enhanced software, performing single clicks, double clicks, and drags within minutes of first use. Available programs that could increase the usability of NaviGaze were identified. One of these enables entry of text by using NaviGaze as a mouse to select keys on a virtual keyboard.

A compendium of computational fluid dynamics at the Langley Research Center

NASA Technical Reports Server (NTRS)

1980-01-01

Through numerous summary examples, the scope and general nature of the computational fluid dynamics (CFD) effort at Langley is identified. These summaries will help inform researchers in CFD and line management at Langley of the overall effort. In addition to the inhouse efforts, out of house CFD work supported by Langley through industrial contracts and university grants are included. Researchers were encouraged to include summaries of work in preliminary and tentative states of development as well as current research approaching definitive results.

Parallel computing in enterprise modeling.

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

Goldsby, Michael E.; Armstrong, Robert C.; Shneider, Max S.

2008-08-01

This report presents the results of our efforts to apply high-performance computing to entity-based simulations with a multi-use plugin for parallel computing. We use the term 'Entity-based simulation' to describe a class of simulation which includes both discrete event simulation and agent based simulation. What simulations of this class share, and what differs from more traditional models, is that the result sought is emergent from a large number of contributing entities. Logistic, economic and social simulations are members of this class where things or people are organized or self-organize to produce a solution. Entity-based problems never have an a priorimore » ergodic principle that will greatly simplify calculations. Because the results of entity-based simulations can only be realized at scale, scalable computing is de rigueur for large problems. Having said that, the absence of a spatial organizing principal makes the decomposition of the problem onto processors problematic. In addition, practitioners in this domain commonly use the Java programming language which presents its own problems in a high-performance setting. The plugin we have developed, called the Parallel Particle Data Model, overcomes both of these obstacles and is now being used by two Sandia frameworks: the Decision Analysis Center, and the Seldon social simulation facility. While the ability to engage U.S.-sized problems is now available to the Decision Analysis Center, this plugin is central to the success of Seldon. Because Seldon relies on computationally intensive cognitive sub-models, this work is necessary to achieve the scale necessary for realistic results. With the recent upheavals in the financial markets, and the inscrutability of terrorist activity, this simulation domain will likely need a capability with ever greater fidelity. High-performance computing will play an important part in enabling that greater fidelity.« less

Using Adaptive Mesh Refinment to Simulate Storm Surge

NASA Astrophysics Data System (ADS)

Mandli, K. T.; Dawson, C.

2012-12-01

Coastal hazards related to strong storms such as hurricanes and typhoons are one of the most frequently recurring and wide spread hazards to coastal communities. Storm surges are among the most devastating effects of these storms, and their prediction and mitigation through numerical simulations is of great interest to coastal communities that need to plan for the subsequent rise in sea level during these storms. Unfortunately these simulations require a large amount of resolution in regions of interest to capture relevant effects resulting in a computational cost that may be intractable. This problem is exacerbated in situations where a large number of similar runs is needed such as in design of infrastructure or forecasting with ensembles of probable storms. One solution to address the problem of computational cost is to employ adaptive mesh refinement (AMR) algorithms. AMR functions by decomposing the computational domain into regions which may vary in resolution as time proceeds. Decomposing the domain as the flow evolves makes this class of methods effective at ensuring that computational effort is spent only where it is needed. AMR also allows for placement of computational resolution independent of user interaction and expectation of the dynamics of the flow as well as particular regions of interest such as harbors. The simulation of many different applications have only been made possible by using AMR-type algorithms, which have allowed otherwise impractical simulations to be performed for much less computational expense. Our work involves studying how storm surge simulations can be improved with AMR algorithms. We have implemented relevant storm surge physics in the GeoClaw package and tested how Hurricane Ike's surge into Galveston Bay and up the Houston Ship Channel compares to available tide gauge data. We will also discuss issues dealing with refinement criteria, optimal resolution and refinement ratios, and inundation.

Motivational Beliefs, Student Effort, and Feedback Behaviour in Computer-Based Formative Assessment

ERIC Educational Resources Information Center

Timmers, Caroline F.; Braber-van den Broek, Jannie; van den Berg, Stephanie M.

2013-01-01

Feedback can only be effective when students seek feedback and process it. This study examines the relations between students' motivational beliefs, effort invested in a computer-based formative assessment, and feedback behaviour. Feedback behaviour is represented by whether a student seeks feedback and the time a student spends studying the…

Establishing a K-12 Circuit Design Program

ERIC Educational Resources Information Center

Inceoglu, Mustafa M.

2010-01-01

Outreach, as defined by Wikipedia, is an effort by an organization or group to connect its ideas or practices to the efforts of other organizations, groups, specific audiences, or the general public. This paper describes a computer engineering outreach project of the Department of Computer Engineering at Ege University, Izmir, Turkey, to a local…

Molecular dynamics simulations in hybrid particle-continuum schemes: Pitfalls and caveats

NASA Astrophysics Data System (ADS)

Stalter, S.; Yelash, L.; Emamy, N.; Statt, A.; Hanke, M.; Lukáčová-Medvid'ová, M.; Virnau, P.

2018-03-01

Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations typically pose a computational bottleneck, which we investigate in detail in this study. We find that it is preferable to simulate many small systems as opposed to a few large systems, and that a choice of a simple isokinetic thermostat is typically sufficient while thermostats such as Lowe-Andersen allow for simulations at elevated viscosity. We discuss suitable choices for time steps and finite-size effects which arise in the limit of very small simulation boxes. We also argue that if colloidal systems are considered as opposed to atomistic systems, the gap between microscopic and macroscopic simulations regarding time and length scales is significantly smaller. We propose a novel reduced-order technique for the coupling to the macroscopic solver, which allows us to approximate a non-linear stress-strain relation efficiently and thus further reduce computational effort of microscopic simulations.

Quantum chemical methods for the investigation of photoinitiated processes in biological systems: theory and applications.

PubMed

Dreuw, Andreas

2006-11-13

With the advent of modern computers and advances in the development of efficient quantum chemical computer codes, the meaningful computation of large molecular systems at a quantum mechanical level became feasible. Recent experimental effort to understand photoinitiated processes in biological systems, for instance photosynthesis or vision, at a molecular level also triggered theoretical investigations in this field. In this Minireview, standard quantum chemical methods are presented that are applicable and recently used for the calculation of excited states of photoinitiated processes in biological molecular systems. These methods comprise configuration interaction singles, the complete active space self-consistent field method, and time-dependent density functional theory and its variants. Semiempirical approaches are also covered. Their basic theoretical concepts and mathematical equations are briefly outlined, and their properties and limitations are discussed. Recent successful applications of the methods to photoinitiated processes in biological systems are described and theoretical tools for the analysis of excited states are presented.

Applications of Phase-Based Motion Processing

NASA Technical Reports Server (NTRS)

Branch, Nicholas A.; Stewart, Eric C.

2018-01-01

Image pyramids provide useful information in determining structural response at low cost using commercially available cameras. The current effort applies previous work on the complex steerable pyramid to analyze and identify imperceptible linear motions in video. Instead of implicitly computing motion spectra through phase analysis of the complex steerable pyramid and magnifying the associated motions, instead present a visual technique and the necessary software to display the phase changes of high frequency signals within video. The present technique quickly identifies regions of largest motion within a video with a single phase visualization and without the artifacts of motion magnification, but requires use of the computationally intensive Fourier transform. While Riesz pyramids present an alternative to the computationally intensive complex steerable pyramid for motion magnification, the Riesz formulation contains significant noise, and motion magnification still presents large amounts of data that cannot be quickly assessed by the human eye. Thus, user-friendly software is presented for quickly identifying structural response through optical flow and phase visualization in both Python and MATLAB.

Final Report. Institute for Ultralscale Visualization

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

Ma, Kwan-Liu; Galli, Giulia; Gygi, Francois

The SciDAC Institute for Ultrascale Visualization brought together leading experts from visualization, high-performance computing, and science application areas to make advanced visualization solutions for SciDAC scientists and the broader community. Over the five-year project, the Institute introduced many new enabling visualization techniques, which have significantly enhanced scientists’ ability to validate their simulations, interpret their data, and communicate with others about their work and findings. This Institute project involved a large number of junior and student researchers, who received the opportunities to work on some of the most challenging science applications and gain access to the most powerful high-performance computing facilitiesmore » in the world. They were readily trained and prepared for facing the greater challenges presented by extreme-scale computing. The Institute’s outreach efforts, through publications, workshops and tutorials, successfully disseminated the new knowledge and technologies to the SciDAC and the broader scientific communities. The scientific findings and experience of the Institute team helped plan the SciDAC3 program.« less

Scale-Resolving simulations (SRS): How much resolution do we really need?

NASA Astrophysics Data System (ADS)

Pereira, Filipe M. S.; Girimaji, Sharath

2017-11-01

Scale-resolving simulations (SRS) are emerging as the computational approach of choice for many engineering flows with coherent structures. The SRS methods seek to resolve only the most important features of the coherent structures and model the remainder of the flow field with canonical closures. With reference to a typical Large-Eddy Simulation (LES), practical SRS methods aim to resolve a considerably narrower range of scales (reduced physical resolution) to achieve an adequate degree of accuracy at reasonable computational effort. While the objective of SRS is well-founded, the criteria for establishing the optimal degree of resolution required to achieve an acceptable level of accuracy are not clear. This study considers the canonical case of the flow around a circular cylinder to address the issue of `optimal' resolution. Two important criteria are developed. The first condition addresses the issue of adequate resolution of the flow field. The second guideline provides an assessment of whether the modeled field is canonical (stochastic) turbulence amenable to closure-based computations.

Solution of nonlinear time-dependent PDEs through componentwise approximation of matrix functions

NASA Astrophysics Data System (ADS)

Cibotarica, Alexandru; Lambers, James V.; Palchak, Elisabeth M.

2016-09-01

Exponential propagation iterative (EPI) methods provide an efficient approach to the solution of large stiff systems of ODEs, compared to standard integrators. However, the bulk of the computational effort in these methods is due to products of matrix functions and vectors, which can become very costly at high resolution due to an increase in the number of Krylov projection steps needed to maintain accuracy. In this paper, it is proposed to modify EPI methods by using Krylov subspace spectral (KSS) methods, instead of standard Krylov projection methods, to compute products of matrix functions and vectors. Numerical experiments demonstrate that this modification causes the number of Krylov projection steps to become bounded independently of the grid size, thus dramatically improving efficiency and scalability. As a result, for each test problem featured, as the total number of grid points increases, the growth in computation time is just below linear, while other methods achieved this only on selected test problems or not at all.

Adaptive subdomain modeling: A multi-analysis technique for ocean circulation models

NASA Astrophysics Data System (ADS)

Altuntas, Alper; Baugh, John

2017-07-01

Many coastal and ocean processes of interest operate over large temporal and geographical scales and require a substantial amount of computational resources, particularly when engineering design and failure scenarios are also considered. This study presents an adaptive multi-analysis technique that improves the efficiency of these computations when multiple alternatives are being simulated. The technique, called adaptive subdomain modeling, concurrently analyzes any number of child domains, with each instance corresponding to a unique design or failure scenario, in addition to a full-scale parent domain providing the boundary conditions for its children. To contain the altered hydrodynamics originating from the modifications, the spatial extent of each child domain is adaptively adjusted during runtime depending on the response of the model. The technique is incorporated in ADCIRC++, a re-implementation of the popular ADCIRC ocean circulation model with an updated software architecture designed to facilitate this adaptive behavior and to utilize concurrent executions of multiple domains. The results of our case studies confirm that the method substantially reduces computational effort while maintaining accuracy.

Cloud-based large-scale air traffic flow optimization

NASA Astrophysics Data System (ADS)

Cao, Yi

The ever-increasing traffic demand makes the efficient use of airspace an imperative mission, and this paper presents an effort in response to this call. Firstly, a new aggregate model, called Link Transmission Model (LTM), is proposed, which models the nationwide traffic as a network of flight routes identified by origin-destination pairs. The traversal time of a flight route is assumed to be the mode of distribution of historical flight records, and the mode is estimated by using Kernel Density Estimation. As this simplification abstracts away physical trajectory details, the complexity of modeling is drastically decreased, resulting in efficient traffic forecasting. The predicative capability of LTM is validated against recorded traffic data. Secondly, a nationwide traffic flow optimization problem with airport and en route capacity constraints is formulated based on LTM. The optimization problem aims at alleviating traffic congestions with minimal global delays. This problem is intractable due to millions of variables. A dual decomposition method is applied to decompose the large-scale problem such that the subproblems are solvable. However, the whole problem is still computational expensive to solve since each subproblem is an smaller integer programming problem that pursues integer solutions. Solving an integer programing problem is known to be far more time-consuming than solving its linear relaxation. In addition, sequential execution on a standalone computer leads to linear runtime increase when the problem size increases. To address the computational efficiency problem, a parallel computing framework is designed which accommodates concurrent executions via multithreading programming. The multithreaded version is compared with its monolithic version to show decreased runtime. Finally, an open-source cloud computing framework, Hadoop MapReduce, is employed for better scalability and reliability. This framework is an "off-the-shelf" parallel computing model that can be used for both offline historical traffic data analysis and online traffic flow optimization. It provides an efficient and robust platform for easy deployment and implementation. A small cloud consisting of five workstations was configured and used to demonstrate the advantages of cloud computing in dealing with large-scale parallelizable traffic problems.

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.

PubMed

Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo; Aviat, Félix; Stamm, Benjamin; Jing, Zhifeng F; Harger, Matthew; Torabifard, Hedieh; Cisneros, G Andrés; Schnieders, Michael J; Gresh, Nohad; Maday, Yvon; Ren, Pengyu Y; Ponder, Jay W; Piquemal, Jean-Philip

2018-01-28

We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles electrostatics. Tinker-HP is an evolution of the popular Tinker package code that conserves its simplicity of use and its reference double precision implementation for CPUs. Grounded on interdisciplinary efforts with applied mathematics, Tinker-HP allows for long polarizable MD simulations on large systems up to millions of atoms. We detail in the paper the newly developed extension of massively parallel 3D spatial decomposition to point dipole polarizable models as well as their coupling to efficient Krylov iterative and non-iterative polarization solvers. The design of the code allows the use of various computer systems ranging from laboratory workstations to modern petascale supercomputers with thousands of cores. Tinker-HP proposes therefore the first high-performance scalable CPU computing environment for the development of next generation point dipole PFFs and for production simulations. Strategies linking Tinker-HP to Quantum Mechanics (QM) in the framework of multiscale polarizable self-consistent QM/MD simulations are also provided. The possibilities, performances and scalability of the software are demonstrated via benchmarks calculations using the polarizable AMOEBA force field on systems ranging from large water boxes of increasing size and ionic liquids to (very) large biosystems encompassing several proteins as well as the complete satellite tobacco mosaic virus and ribosome structures. For small systems, Tinker-HP appears to be competitive with the Tinker-OpenMM GPU implementation of Tinker. As the system size grows, Tinker-HP remains operational thanks to its access to distributed memory and takes advantage of its new algorithmic enabling for stable long timescale polarizable simulations. Overall, a several thousand-fold acceleration over a single-core computation is observed for the largest systems. The extension of the present CPU implementation of Tinker-HP to other computational platforms is discussed.

Theoretical research program to study chemical reactions in AOTV bow shock tubes

NASA Technical Reports Server (NTRS)

Taylor, Peter

1992-01-01

Effort continued through this period to refine and expand the SIRIUS/ABACUS program package for CASSCF and RASSCF second derivatives. A new approach to computing the Gaussian integral derivatives that require much of the time in gradient and Hessian calculations was devised. Several different studies were undertaken in the area of application calculations. These include a study of proton transfer in the HF trimer, which provides an analog of rearrangement reactions, and the extension of our previous work on Be and Mg clusters to Ca clusters. In addition, a very accurate investigation of the lowest-lying potential curves of the O2 molecule was completed. These curves are essential for evaluating different models of the terrestrial atmosphere nightglow. The most effort this year was devoted to a large scale investigation of stationary points on the C4H4 surface, and the thermochemistry of acetylene/acetylene reaction.

Opportunities and challenges in industrial plantation mapping in big data era

NASA Astrophysics Data System (ADS)

Dong, J.; Xiao, X.; Qin, Y.; Chen, B.; Wang, J.; Kou, W.; Zhai, D.

2017-12-01

With the increasing demand in timer, rubber, palm oil in the world market, industrial plantations have dramatically expanded, especially in Southeast Asia; which have been affecting ecosystem services and human wellbeing. However, existing efforts on plantation mapping are still limited and blocked our understanding about the magnitude of plantation expansion and their potential environmental effects. Here we would present a literature review about the existing efforts on plantation mapping based on one or multiple remote sensing sources, including rubber, oil palm, and eucalyptus plantations. The biophysical features and spectral characteristics of plantations will be introduced first, a comparison on existing algorithms in terms of different plantation types. Based on that, we proposed potential improvements in large scale plantation mapping based on the virtual constellation of multiple sensors, citizen science tools, and cloud computing technology. Based on the literature review, we discussed a series of issues for future scale operational paddy rice mapping.

Measuring CAMD technique performance. 2. How "druglike" are drugs? Implications of Random test set selection exemplified using druglikeness classification models.

PubMed

Good, Andrew C; Hermsmeier, Mark A

2007-01-01

Research into the advancement of computer-aided molecular design (CAMD) has a tendency to focus on the discipline of algorithm development. Such efforts are often wrought to the detriment of the data set selection and analysis used in said algorithm validation. Here we highlight the potential problems this can cause in the context of druglikeness classification. More rigorous efforts are applied to the selection of decoy (nondruglike) molecules from the ACD. Comparisons are made between model performance using the standard technique of random test set creation with test sets derived from explicit ontological separation by drug class. The dangers of viewing druglike space as sufficiently coherent to permit simple classification are highlighted. In addition the issues inherent in applying unfiltered data and random test set selection to (Q)SAR models utilizing large and supposedly heterogeneous databases are discussed.

Comparison of Aircraft Icing Growth Assessment Software

NASA Technical Reports Server (NTRS)

Wright, William; Potapczuk, Mark G.; Levinson, Laurie H.

2011-01-01

A research project is underway to produce computer software that can accurately predict ice growth under any meteorological conditions for any aircraft surface. An extensive comparison of the results in a quantifiable manner against the database of ice shapes that have been generated in the NASA Glenn Icing Research Tunnel (IRT) has been performed, including additional data taken to extend the database in the Super-cooled Large Drop (SLD) regime. The project shows the differences in ice shape between LEWICE 3.2.2, GlennICE, and experimental data. The project addresses the validation of the software against a recent set of ice-shape data in the SLD regime. This validation effort mirrors a similar effort undertaken for previous validations of LEWICE. Those reports quantified the ice accretion prediction capabilities of the LEWICE software. Several ice geometry features were proposed for comparing ice shapes in a quantitative manner. The resulting analysis showed that LEWICE compared well to the available experimental data.

Implementation of the Boston University Space Physics Acquisition Center

NASA Technical Reports Server (NTRS)

Spence, Harlan E.

1998-01-01

The tasks carried out during this grant achieved the goals as set forth in the initial proposal. The Boston University Space Physics Acquisition CEnter (BUSPACE) now provides World Wide Web access to data from a large suite of both space-based and ground-based instruments, archived from different missions, experiments, or campaigns in which researchers associated with the Center for Space Physics (CSP) at Boston University have been involved. These archival data sets are in digital form and are valuable for retrospective data analysis studies of magnetospheric as well as ionospheric, thermospheric, and mesospheric physics. We have leveraged our grass-roots effort with the NASA seed money to establish dedicated hardware (computer and hard disk augmentation) and student support to grow and maintain the system. This leveraging of effort now permits easy access by the space physics community to many underutilized, yet important data sets, one example being that of the SCATHA satellite.

Negative pressure wound therapy‐assisted dermatotraction for the closure of large open wounds in a patient with non‐clostridial gas gangrene

PubMed Central

Noborio, Mitsuhiro; Nishimura, Tetsuro; Ieki, Yohei; Shimahara, Yumiko; Sogabe, Taku; Ehara, Naoki; Saoyama, Yuki; Sadamitsu, Daikai

2015-01-01

Case A 53‐year‐old woman developed septic shock associated with non‐clostridial gas gangrene. She presented to the emergency department with two large open wounds on both thighs and in her sacral region. Non‐enhanced computed tomography showed air density in contact with the right iliopsoas, which extended to the posterior compartment of the thigh. We made repeated efforts at surgical debridement of the wound with resection of necrotic tissues. Outcome Using negative pressure wound therapy‐assisted dermatotraction, the pus pockets and the wound dehiscence decreased in size. Using this method we were successful in achieving delayed closure without skin grafts. Conclusion Negative pressure wound therapy can be an effective treatment for large and infected open contoured wounds. Negative pressure wound therapy‐assisted dermatotraction might be beneficial for poorly healing, large, open wounds in patients in poor condition and with insufficient reserve to tolerate reconstructive surgery. PMID:29123764

Integrating SMOS brightness temperatures with a new conceptual spatially distributed hydrological model for improving flood and drought predictions at large scale.

NASA Astrophysics Data System (ADS)

Hostache, Renaud; Rains, Dominik; Chini, Marco; Lievens, Hans; Verhoest, Niko E. C.; Matgen, Patrick

2017-04-01

Motivated by climate change and its impact on the scarcity or excess of water in many parts of the world, several agencies and research institutions have taken initiatives in monitoring and predicting the hydrologic cycle at a global scale. Such a monitoring/prediction effort is important for understanding the vulnerability to extreme hydrological events and for providing early warnings. This can be based on an optimal combination of hydro-meteorological models and remote sensing, in which satellite measurements can be used as forcing or calibration data or for regularly updating the model states or parameters. Many advances have been made in these domains and the near future will bring new opportunities with respect to remote sensing as a result of the increasing number of spaceborn sensors enabling the large scale monitoring of water resources. Besides of these advances, there is currently a tendency to refine and further complicate physically-based hydrologic models to better capture the hydrologic processes at hand. However, this may not necessarily be beneficial for large-scale hydrology, as computational efforts are therefore increasing significantly. As a matter of fact, a novel thematic science question that is to be investigated is whether a flexible conceptual model can match the performance of a complex physically-based model for hydrologic simulations at large scale. In this context, the main objective of this study is to investigate how innovative techniques that allow for the estimation of soil moisture from satellite data can help in reducing errors and uncertainties in large scale conceptual hydro-meteorological modelling. A spatially distributed conceptual hydrologic model has been set up based on recent developments of the SUPERFLEX modelling framework. As it requires limited computational efforts, this model enables early warnings for large areas. Using as forcings the ERA-Interim public dataset and coupled with the CMEM radiative transfer model, SUPERFLEX is capable of predicting runoff, soil moisture, and SMOS-like brightness temperature time series. Such a model is traditionally calibrated using only discharge measurements. In this study we designed a multi-objective calibration procedure based on both discharge measurements and SMOS-derived brightness temperature observations in order to evaluate the added value of remotely sensed soil moisture data in the calibration process. As a test case we set up the SUPERFLEX model for the large scale Murray-Darling catchment in Australia ( 1 Million km2). When compared to in situ soil moisture time series, model predictions show good agreement resulting in correlation coefficients exceeding 70 % and Root Mean Squared Errors below 1 %. When benchmarked with the physically based land surface model CLM, SUPERFLEX exhibits similar performance levels. By adapting the runoff routing function within the SUPERFLEX model, the predicted discharge results in a Nash Sutcliff Efficiency exceeding 0.7 over both the calibration and the validation periods.

Enhancing survey data collection among youth and adults: use of handheld and laptop computers.

PubMed

Bobula, James A; Anderson, Lori S; Riesch, Susan K; Canty-Mitchell, Janie; Duncan, Angela; Kaiser-Krueger, Heather A; Brown, Roger L; Angresano, Nicole

2004-01-01

Tobacco use, alcohol and other drug use, early sexual behavior, dietary practices, physical inactivity, and activities that contribute to unintentional and intentional injuries are a significant threat to the health of young people. These behaviors have immediate and long-term consequences and contribute to diminished health, educational, and social outcomes. Research suggests that health risk behaviors exhibited during adolescence and adulthood have their origins earlier in childhood and preventive interventions are less successful after the risk behaviors have begun. Therefore, efforts to prevent health risk behaviors are best initiated in late childhood or early adolescence. However, to document the efficacy of these efforts, reliable, valid, and parent/child-friendly systems of data collection are required. Computerized data collection for research has been found to improve privacy, confidentiality, and portability over the paper-and-pencil method, which, in turn, enhances the reliability of sensitive data such as alcohol use or sexual activity. We developed programming tools for the personal computer and a handheld personal data assistant to offer a comprehensive set of user interface design elements, relational databases, and ample programming languages so that adults could answer 261 items and youth 346 items. The purpose of the article was to describe an innovative handheld computer-assisted survey interview method of collecting sensitive data with children aged 9 to 11. The method was developed as part of a large multisite, national study to prevent substance use.

A Computational Framework for Realistic Retina Modeling.

PubMed

Martínez-Cañada, Pablo; Morillas, Christian; Pino, Begoña; Ros, Eduardo; Pelayo, Francisco

2016-11-01

Computational simulations of the retina have led to valuable insights about the biophysics of its neuronal activity and processing principles. A great number of retina models have been proposed to reproduce the behavioral diversity of the different visual processing pathways. While many of these models share common computational stages, previous efforts have been more focused on fitting specific retina functions rather than generalizing them beyond a particular model. Here, we define a set of computational retinal microcircuits that can be used as basic building blocks for the modeling of different retina mechanisms. To validate the hypothesis that similar processing structures may be repeatedly found in different retina functions, we implemented a series of retina models simply by combining these computational retinal microcircuits. Accuracy of the retina models for capturing neural behavior was assessed by fitting published electrophysiological recordings that characterize some of the best-known phenomena observed in the retina: adaptation to the mean light intensity and temporal contrast, and differential motion sensitivity. The retinal microcircuits are part of a new software platform for efficient computational retina modeling from single-cell to large-scale levels. It includes an interface with spiking neural networks that allows simulation of the spiking response of ganglion cells and integration with models of higher visual areas.

Hypersonic Shock Wave Computations Using the Generalized Boltzmann Equation

NASA Astrophysics Data System (ADS)

Agarwal, Ramesh; Chen, Rui; Cheremisin, Felix G.

2006-11-01

Hypersonic shock structure in diatomic gases is computed by solving the Generalized Boltzmann Equation (GBE), where the internal and translational degrees of freedom are considered in the framework of quantum and classical mechanics respectively [1]. The computational framework available for the standard Boltzmann equation [2] is extended by including both the rotational and vibrational degrees of freedom in the GBE. There are two main difficulties encountered in computation of high Mach number flows of diatomic gases with internal degrees of freedom: (1) a large velocity domain is needed for accurate numerical description of the distribution function resulting in enormous computational effort in calculation of the collision integral, and (2) about 50 energy levels are needed for accurate representation of the rotational spectrum of the gas. Our methodology addresses these problems, and as a result the efficiency of calculations has increased by several orders of magnitude. The code has been validated by computing the shock structure in Nitrogen for Mach numbers up to 25 including the translational and rotational degrees of freedom. [1] Beylich, A., ``An Interlaced System for Nitrogen Gas,'' Proc. of CECAM Workshop, ENS de Lyon, France, 2000. [2] Cheremisin, F., ``Solution of the Boltzmann Kinetic Equation for High Speed Flows of a Rarefied Gas,'' Proc. of the 24th Int. Symp. on Rarefied Gas Dynamics, Bari, Italy, 2004.

A Distributed-Memory Package for Dense Hierarchically Semi-Separable Matrix Computations Using Randomization

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

Rouet, François-Henry; Li, Xiaoye S.; Ghysels, Pieter

In this paper, we present a distributed-memory library for computations with dense structured matrices. A matrix is considered structured if its off-diagonal blocks can be approximated by a rank-deficient matrix with low numerical rank. Here, we use Hierarchically Semi-Separable (HSS) representations. Such matrices appear in many applications, for example, finite-element methods, boundary element methods, and so on. Exploiting this structure allows for fast solution of linear systems and/or fast computation of matrix-vector products, which are the two main building blocks of matrix computations. The compression algorithm that we use, that computes the HSS form of an input dense matrix, reliesmore » on randomized sampling with a novel adaptive sampling mechanism. We discuss the parallelization of this algorithm and also present the parallelization of structured matrix-vector product, structured factorization, and solution routines. The efficiency of the approach is demonstrated on large problems from different academic and industrial applications, on up to 8,000 cores. Finally, this work is part of a more global effort, the STRUctured Matrices PACKage (STRUMPACK) software package for computations with sparse and dense structured matrices. Hence, although useful on their own right, the routines also represent a step in the direction of a distributed-memory sparse solver.« less

A Distributed-Memory Package for Dense Hierarchically Semi-Separable Matrix Computations Using Randomization

DOE PAGES

Rouet, François-Henry; Li, Xiaoye S.; Ghysels, Pieter; ...

2016-06-30

In this paper, we present a distributed-memory library for computations with dense structured matrices. A matrix is considered structured if its off-diagonal blocks can be approximated by a rank-deficient matrix with low numerical rank. Here, we use Hierarchically Semi-Separable (HSS) representations. Such matrices appear in many applications, for example, finite-element methods, boundary element methods, and so on. Exploiting this structure allows for fast solution of linear systems and/or fast computation of matrix-vector products, which are the two main building blocks of matrix computations. The compression algorithm that we use, that computes the HSS form of an input dense matrix, reliesmore » on randomized sampling with a novel adaptive sampling mechanism. We discuss the parallelization of this algorithm and also present the parallelization of structured matrix-vector product, structured factorization, and solution routines. The efficiency of the approach is demonstrated on large problems from different academic and industrial applications, on up to 8,000 cores. Finally, this work is part of a more global effort, the STRUctured Matrices PACKage (STRUMPACK) software package for computations with sparse and dense structured matrices. Hence, although useful on their own right, the routines also represent a step in the direction of a distributed-memory sparse solver.« less

Impact of remote sensing upon the planning, management, and development of water resources

NASA Technical Reports Server (NTRS)

Loats, H. L.; Fowler, T. R.; Frech, S. L.

1974-01-01

A survey of the principal water resource users was conducted to determine the impact of new remote data streams on hydrologic computer models. The analysis of the responses and direct contact demonstrated that: (1) the majority of water resource effort of the type suitable to remote sensing inputs is conducted by major federal water resources agencies or through federally stimulated research, (2) the federal government develops most of the hydrologic models used in this effort; and (3) federal computer power is extensive. The computers, computer power, and hydrologic models in current use were determined.

Large Eddy Simulation of Engineering Flows: A Bill Reynolds Legacy.

NASA Astrophysics Data System (ADS)

Moin, Parviz

2004-11-01

The term, Large eddy simulation, LES, was coined by Bill Reynolds, thirty years ago when he and his colleagues pioneered the introduction of LES in the engineering community. Bill's legacy in LES features his insistence on having a proper mathematical definition of the large scale field independent of the numerical method used, and his vision for using numerical simulation output as data for research in turbulence physics and modeling, just as one would think of using experimental data. However, as an engineer, Bill was pre-dominantly interested in the predictive capability of computational fluid dynamics and in particular LES. In this talk I will present the state of the art in large eddy simulation of complex engineering flows. Most of this technology has been developed in the Department of Energy's ASCI Program at Stanford which was led by Bill in the last years of his distinguished career. At the core of this technology is a fully implicit non-dissipative LES code which uses unstructured grids with arbitrary elements. A hybrid Eulerian/ Largangian approach is used for multi-phase flows, and chemical reactions are introduced through dynamic equations for mixture fraction and reaction progress variable in conjunction with flamelet tables. The predictive capability of LES is demonstrated in several validation studies in flows with complex physics and complex geometry including flow in the combustor of a modern aircraft engine. LES in such a complex application is only possible through efficient utilization of modern parallel super-computers which was recognized and emphasized by Bill from the beginning. The presentation will include a brief mention of computer science efforts for efficient implementation of LES.

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

Amerio, S.; Behari, S.; Boyd, J.

The Fermilab Tevatron collider's data-taking run ended in September 2011, yielding a dataset with rich scientific potential. The CDF and D0 experiments each have approximately 9 PB of collider and simulated data stored on tape. A large computing infrastructure consisting of tape storage, disk cache, and distributed grid computing for physics analysis with the Tevatron data is present at Fermilab. The Fermilab Run II data preservation project intends to keep this analysis capability sustained through the year 2020 and beyond. To achieve this goal, we have implemented a system that utilizes virtualization, automated validation, and migration to new standards inmore » both software and data storage technology and leverages resources available from currently-running experiments at Fermilab. Lastly, these efforts have also provided useful lessons in ensuring long-term data access for numerous experiments, and enable high-quality scientific output for years to come.« less

Kinetic Monte Carlo Simulation of Oxygen Diffusion in Ytterbium Disilicate

NASA Astrophysics Data System (ADS)

Good, Brian

2015-03-01

Ytterbium disilicate is of interest as a potential environmental barrier coating for aerospace applications, notably for use in next generation jet turbine engines. In such applications, the diffusion of oxygen and water vapor through these coatings is undesirable if high temperature corrosion is to be avoided. In an effort to understand the diffusion process in these materials, we have performed kinetic Monte Carlo simulations of vacancy-mediated oxygen diffusion in Ytterbium Disilicate. Oxygen vacancy site energies and diffusion barrier energies are computed using Density Functional Theory. We find that many potential diffusion paths involve large barrier energies, but some paths have barrier energies smaller than one electron volt. However, computed vacancy formation energies suggest that the intrinsic vacancy concentration is small in the pure material, with the result that the material is unlikely to exhibit significant oxygen permeability.

Computational Tools for Metabolic Engineering

PubMed Central

Copeland, Wilbert B.; Bartley, Bryan A.; Chandran, Deepak; Galdzicki, Michal; Kim, Kyung H.; Sleight, Sean C.; Maranas, Costas D.; Sauro, Herbert M.

2012-01-01

A great variety of software applications are now employed in the metabolic engineering field. These applications have been created to support a wide range of experimental and analysis techniques. Computational tools are utilized throughout the metabolic engineering workflow to extract and interpret relevant information from large data sets, to present complex models in a more manageable form, and to propose efficient network design strategies. In this review, we present a number of tools that can assist in modifying and understanding cellular metabolic networks. The review covers seven areas of relevance to metabolic engineers. These include metabolic reconstruction efforts, network visualization, nucleic acid and protein engineering, metabolic flux analysis, pathway prospecting, post-structural network analysis and culture optimization. The list of available tools is extensive and we can only highlight a small, representative portion of the tools from each area. PMID:22629572

Data preservation at the Fermilab Tevatron

NASA Astrophysics Data System (ADS)

Amerio, S.; Behari, S.; Boyd, J.; Brochmann, M.; Culbertson, R.; Diesburg, M.; Freeman, J.; Garren, L.; Greenlee, H.; Herner, K.; Illingworth, R.; Jayatilaka, B.; Jonckheere, A.; Li, Q.; Naymola, S.; Oleynik, G.; Sakumoto, W.; Varnes, E.; Vellidis, C.; Watts, G.; White, S.

2017-04-01

The Fermilab Tevatron collider's data-taking run ended in September 2011, yielding a dataset with rich scientific potential. The CDF and D0 experiments each have approximately 9 PB of collider and simulated data stored on tape. A large computing infrastructure consisting of tape storage, disk cache, and distributed grid computing for physics analysis with the Tevatron data is present at Fermilab. The Fermilab Run II data preservation project intends to keep this analysis capability sustained through the year 2020 and beyond. To achieve this goal, we have implemented a system that utilizes virtualization, automated validation, and migration to new standards in both software and data storage technology and leverages resources available from currently-running experiments at Fermilab. These efforts have also provided useful lessons in ensuring long-term data access for numerous experiments, and enable high-quality scientific output for years to come.

An opportunity cost model of subjective effort and task performance

PubMed Central

Kurzban, Robert; Duckworth, Angela; Kable, Joseph W.; Myers, Justus

2013-01-01

Why does performing certain tasks cause the aversive experience of mental effort and concomitant deterioration in task performance? One explanation posits a physical resource that is depleted over time. We propose an alternate explanation that centers on mental representations of the costs and benefits associated with task performance. Specifically, certain computational mechanisms, especially those associated with executive function, can be deployed for only a limited number of simultaneous tasks at any given moment. Consequently, the deployment of these computational mechanisms carries an opportunity cost – that is, the next-best use to which these systems might be put. We argue that the phenomenology of effort can be understood as the felt output of these cost/benefit computations. In turn, the subjective experience of effort motivates reduced deployment of these computational mechanisms in the service of the present task. These opportunity cost representations, then, together with other cost/benefit calculations, determine effort expended and, everything else equal, result in performance reductions. In making our case for this position, we review alternate explanations both for the phenomenology of effort associated with these tasks and for performance reductions over time. Likewise, we review the broad range of relevant empirical results from across subdisciplines, especially psychology and neuroscience. We hope that our proposal will help to build links among the diverse fields that have been addressing similar questions from different perspectives, and we emphasize ways in which alternate models might be empirically distinguished. PMID:24304775

An efficient method for hybrid density functional calculation with spin-orbit coupling

NASA Astrophysics Data System (ADS)

Wang, Maoyuan; Liu, Gui-Bin; Guo, Hong; Yao, Yugui

2018-03-01

In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When spin-orbit coupling (SOC) is taken into account, the non-collinear spin structure increases computing effort by at least eight times. As a result, hybrid functional calculations with SOC are intractable in most cases. In this paper, we present an approximate solution to this problem by developing an efficient method based on a mixed linear combination of atomic orbital (LCAO) scheme. We demonstrate the power of this method using several examples and we show that the results compare very well with those of direct hybrid functional calculations with SOC, yet the method only requires a computing effort similar to that without SOC. The presented technique provides a good balance between computing efficiency and accuracy, and it can be extended to magnetic materials.

Computational Models of Anterior Cingulate Cortex: At the Crossroads between Prediction and Effort.

PubMed

Vassena, Eliana; Holroyd, Clay B; Alexander, William H

2017-01-01

In the last two decades the anterior cingulate cortex (ACC) has become one of the most investigated areas of the brain. Extensive neuroimaging evidence suggests countless functions for this region, ranging from conflict and error coding, to social cognition, pain and effortful control. In response to this burgeoning amount of data, a proliferation of computational models has tried to characterize the neurocognitive architecture of ACC. Early seminal models provided a computational explanation for a relatively circumscribed set of empirical findings, mainly accounting for EEG and fMRI evidence. More recent models have focused on ACC's contribution to effortful control. In parallel to these developments, several proposals attempted to explain within a single computational framework a wider variety of empirical findings that span different cognitive processes and experimental modalities. Here we critically evaluate these modeling attempts, highlighting the continued need to reconcile the array of disparate ACC observations within a coherent, unifying framework.

Initial Low-Reynolds Number Iced Aerodynamic Performance for CRM Wing

NASA Technical Reports Server (NTRS)

Woodard, Brian; Diebold, Jeff; Broeren, Andy; Potapczuk, Mark; Lee, Sam; Bragg, Michael

2015-01-01

NASA, FAA, ONERA, and other partner organizations have embarked on a significant, collaborative research effort to address the technical challenges associated with icing on large scale, three-dimensional swept wings. These are extremely complex phenomena important to the design, certification and safe operation of small and large transport aircraft. There is increasing demand to balance trade-offs in aircraft efficiency, cost and noise that tend to compete directly with allowable performance degradations over an increasing range of icing conditions. Computational fluid dynamics codes have reached a level of maturity that they are being proposed by manufacturers for use in certification of aircraft for flight in icing. However, sufficient high-quality data to evaluate their performance on iced swept wings are not currently available in the public domain and significant knowledge gaps remain.

Institutional Computing Executive Group Review of Multi-programmatic & Institutional Computing, Fiscal Year 2005 and 2006

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

Langer, S; Rotman, D; Schwegler, E

The Institutional Computing Executive Group (ICEG) review of FY05-06 Multiprogrammatic and Institutional Computing (M and IC) activities is presented in the attached report. In summary, we find that the M and IC staff does an outstanding job of acquiring and supporting a wide range of institutional computing resources to meet the programmatic and scientific goals of LLNL. The responsiveness and high quality of support given to users and the programs investing in M and IC reflects the dedication and skill of the M and IC staff. M and IC has successfully managed serial capacity, parallel capacity, and capability computing resources.more » Serial capacity computing supports a wide range of scientific projects which require access to a few high performance processors within a shared memory computer. Parallel capacity computing supports scientific projects that require a moderate number of processors (up to roughly 1000) on a parallel computer. Capability computing supports parallel jobs that push the limits of simulation science. M and IC has worked closely with Stockpile Stewardship, and together they have made LLNL a premier institution for computational and simulation science. Such a standing is vital to the continued success of laboratory science programs and to the recruitment and retention of top scientists. This report provides recommendations to build on M and IC's accomplishments and improve simulation capabilities at LLNL. We recommend that institution fully fund (1) operation of the atlas cluster purchased in FY06 to support a few large projects; (2) operation of the thunder and zeus clusters to enable 'mid-range' parallel capacity simulations during normal operation and a limited number of large simulations during dedicated application time; (3) operation of the new yana cluster to support a wide range of serial capacity simulations; (4) improvements to the reliability and performance of the Lustre parallel file system; (5) support for the new GDO petabyte-class storage facility on the green network for use in data intensive external collaborations; and (6) continued support for visualization and other methods for analyzing large simulations. We also recommend that M and IC begin planning in FY07 for the next upgrade of its parallel clusters. LLNL investments in M and IC have resulted in a world-class simulation capability leading to innovative science. We thank the LLNL management for its continued support and thank the M and IC staff for its vision and dedicated efforts to make it all happen.« less

Large eddy simulations and direct numerical simulations of high speed turbulent reacting flows

NASA Technical Reports Server (NTRS)

Givi, P.; Frankel, S. H.; Adumitroaie, V.; Sabini, G.; Madnia, C. K.

1993-01-01

The primary objective of this research is to extend current capabilities of Large Eddy Simulations (LES) and Direct Numerical Simulations (DNS) for the computational analyses of high speed reacting flows. Our efforts in the first two years of this research have been concentrated on a priori investigations of single-point Probability Density Function (PDF) methods for providing subgrid closures in reacting turbulent flows. In the efforts initiated in the third year, our primary focus has been on performing actual LES by means of PDF methods. The approach is based on assumed PDF methods and we have performed extensive analysis of turbulent reacting flows by means of LES. This includes simulations of both three-dimensional (3D) isotropic compressible flows and two-dimensional reacting planar mixing layers. In addition to these LES analyses, some work is in progress to assess the extent of validity of our assumed PDF methods. This assessment is done by making detailed companions with recent laboratory data in predicting the rate of reactant conversion in parallel reacting shear flows. This report provides a summary of our achievements for the first six months of the third year of this program.

2000 Numerical Propulsion System Simulation Review

NASA Technical Reports Server (NTRS)

Lytle, John; Follen, Greg; Naiman, Cynthia; Veres, Joseph; Owen, Karl; Lopez, Isaac

2001-01-01

The technologies necessary to enable detailed numerical simulations of complete propulsion systems are being developed at the NASA Glenn Research Center in cooperation with industry, academia, and other government agencies. Large scale, detailed simulations will be of great value to the nation because they eliminate some of the costly testing required to develop and certify advanced propulsion systems. In addition, time and cost savings will be achieved by enabling design details to be evaluated early in the development process before a commitment is made to a specific design. This concept is called the Numerical Propulsion System Simulation (NPSS). NPSS consists of three main elements: (1) engineering models that enable multidisciplinary analysis of large subsystems and systems at various levels of detail, (2) a simulation environment that maximizes designer productivity, and (3) a cost-effective. high-performance computing platform. A fundamental requirement of the concept is that the simulations must be capable of overnight execution on easily accessible computing platforms. This will greatly facilitate the use of large-scale simulations in a design environment. This paper describes the current status of the NPSS with specific emphasis on the progress made over the past year on air breathing propulsion applications. Major accomplishments include the first formal release of the NPSS object-oriented architecture (NPSS Version 1) and the demonstration of a one order of magnitude reduction in computing cost-to-performance ratio using a cluster of personal computers. The paper also describes the future NPSS milestones, which include the simulation of space transportation propulsion systems in response to increased emphasis on safe, low cost access to space within NASA'S Aerospace Technology Enterprise. In addition, the paper contains a summary of the feedback received from industry partners on the fiscal year 1999 effort and the actions taken over the past year to respond to that feedback. NPSS was supported in fiscal year 2000 by the High Performance Computing and Communications Program.

2001 Numerical Propulsion System Simulation Review

NASA Technical Reports Server (NTRS)

Lytle, John; Follen, Gregory; Naiman, Cynthia; Veres, Joseph; Owen, Karl; Lopez, Isaac

2002-01-01

The technologies necessary to enable detailed numerical simulations of complete propulsion systems are being developed at the NASA Glenn Research Center in cooperation with industry, academia and other government agencies. Large scale, detailed simulations will be of great value to the nation because they eliminate some of the costly testing required to develop and certify advanced propulsion systems. In addition, time and cost savings will be achieved by enabling design details to be evaluated early in the development process before a commitment is made to a specific design. This concept is called the Numerical Propulsion System Simulation (NPSS). NPSS consists of three main elements: (1) engineering models that enable multidisciplinary analysis of large subsystems and systems at various levels of detail, (2) a simulation environment that maximizes designer productivity, and (3) a cost-effective, high-performance computing platform. A fundamental requirement of the concept is that the simulations must be capable of overnight execution on easily accessible computing platforms. This will greatly facilitate the use of large-scale simulations in a design environment. This paper describes the current status of the NPSS with specific emphasis on the progress made over the past year on air breathing propulsion applications. Major accomplishments include the first formal release of the NPSS object-oriented architecture (NPSS Version 1) and the demonstration of a one order of magnitude reduction in computing cost-to-performance ratio using a cluster of personal computers. The paper also describes the future NPSS milestones, which include the simulation of space transportation propulsion systems in response to increased emphasis on safe, low cost access to space within NASA's Aerospace Technology Enterprise. In addition, the paper contains a summary of the feedback received from industry partners on the fiscal year 2000 effort and the actions taken over the past year to respond to that feedback. NPSS was supported in fiscal year 2001 by the High Performance Computing and Communications Program.

An Investigation of the Flow Physics of Acoustic Liners by Direct Numerical Simulation

NASA Technical Reports Server (NTRS)

Watson, Willie R. (Technical Monitor); Tam, Christopher

2004-01-01

This report concentrates on reporting the effort and status of work done on three dimensional (3-D) simulation of a multi-hole resonator in an impedance tube. This work is coordinated with a parallel experimental effort to be carried out at the NASA Langley Research Center. The outline of this report is as follows : 1. Preliminary consideration. 2. Computation model. 3. Mesh design and parallel computing. 4. Visualization. 5. Status of computer code development. 1. Preliminary Consideration.

[Earth and Space Sciences Project Services for NASA HPCC

NASA Technical Reports Server (NTRS)

Merkey, Phillip

2002-01-01

This grant supported the effort to characterize the problem domain of the Earth Science Technology Office's Computational Technologies Project, to engage the Beowulf Cluster Computing Community as well as the High Performance Computing Research Community so that we can predict the applicability of said technologies to the scientific community represented by the CT project and formulate long term strategies to provide the computational resources necessary to attain the anticipated scientific objectives of the CT project. Specifically, the goal of the evaluation effort is to use the information gathered over the course of the Round-3 investigations to quantify the trends in scientific expectations, the algorithmic requirements and capabilities of high-performance computers to satisfy this anticipated need.

Automated Estimation Of Software-Development Costs

NASA Technical Reports Server (NTRS)

Roush, George B.; Reini, William

1993-01-01

COSTMODL is automated software development-estimation tool. Yields significant reduction in risk of cost overruns and failed projects. Accepts description of software product developed and computes estimates of effort required to produce it, calendar schedule required, and distribution of effort and staffing as function of defined set of development life-cycle phases. Written for IBM PC(R)-compatible computers.

Promoting Physical Activity through Hand-Held Computer Technology

PubMed Central

King, Abby C.; Ahn, David K.; Oliveira, Brian M.; Atienza, Audie A.; Castro, Cynthia M.; Gardner, Christopher D.

2009-01-01

Background Efforts to achieve population-wide increases in walking and similar moderate-intensity physical activities potentially can be enhanced through relevant applications of state-of-the-art interactive communication technologies. Yet few systematic efforts to evaluate the efficacy of hand-held computers and similar devices for enhancing physical activity levels have occurred. The purpose of this first-generation study was to evaluate the efficacy of a hand-held computer (i.e., personal digital assistant [PDA]) for increasing moderate intensity or more vigorous (MOD+) physical activity levels over 8 weeks in mid-life and older adults relative to a standard information control arm. Design Randomized, controlled 8-week experiment. Data were collected in 2005 and analyzed in 2006-2007. Setting/Participants Community-based study of 37 healthy, initially underactive adults aged 50 years and older who were randomized and completed the 8-week study (intervention=19, control=18). Intervention Participants received an instructional session and a PDA programmed to monitor their physical activity levels twice per day and provide daily and weekly individualized feedback, goal setting, and support. Controls received standard, age-appropriate written physical activity educational materials. Main Outcome Measure Physical activity was assessed via the Community Healthy Activities Model Program for Seniors (CHAMPS) questionnaire at baseline and 8 weeks. Results Relative to controls, intervention participants reported significantly greater 8-week mean estimated caloric expenditure levels and minutes per week in MOD+ activity (p<0.04). Satisfaction with the PDA was reasonably high in this largely PDA-naive sample. Conclusions Results from this first-generation study indicate that hand-held computers may be effective tools for increasing initial physical activity levels among underactive adults. PMID:18201644

Development of Computational Aeroacoustics Code for Jet Noise and Flow Prediction

NASA Astrophysics Data System (ADS)

Keith, Theo G., Jr.; Hixon, Duane R.

2002-07-01

Accurate prediction of jet fan and exhaust plume flow and noise generation and propagation is very important in developing advanced aircraft engines that will pass current and future noise regulations. In jet fan flows as well as exhaust plumes, two major sources of noise are present: large-scale, coherent instabilities and small-scale turbulent eddies. In previous work for the NASA Glenn Research Center, three strategies have been explored in an effort to computationally predict the noise radiation from supersonic jet exhaust plumes. In order from the least expensive computationally to the most expensive computationally, these are: 1) Linearized Euler equations (LEE). 2) Very Large Eddy Simulations (VLES). 3) Large Eddy Simulations (LES). The first method solves the linearized Euler equations (LEE). These equations are obtained by linearizing about a given mean flow and the neglecting viscous effects. In this way, the noise from large-scale instabilities can be found for a given mean flow. The linearized Euler equations are computationally inexpensive, and have produced good noise results for supersonic jets where the large-scale instability noise dominates, as well as for the tone noise from a jet engine blade row. However, these linear equations do not predict the absolute magnitude of the noise; instead, only the relative magnitude is predicted. Also, the predicted disturbances do not modify the mean flow, removing a physical mechanism by which the amplitude of the disturbance may be controlled. Recent research for isolated airfoils' indicates that this may not affect the solution greatly at low frequencies. The second method addresses some of the concerns raised by the LEE method. In this approach, called Very Large Eddy Simulation (VLES), the unsteady Reynolds averaged Navier-Stokes equations are solved directly using a high-accuracy computational aeroacoustics numerical scheme. With the addition of a two-equation turbulence model and the use of a relatively coarse grid, the numerical solution is effectively filtered into a directly calculated mean flow with the small-scale turbulence being modeled, and an unsteady large-scale component that is also being directly calculated. In this way, the unsteady disturbances are calculated in a nonlinear way, with a direct effect on the mean flow. This method is not as fast as the LEE approach, but does have many advantages to recommend it; however, like the LEE approach, only the effect of the largest unsteady structures will be captured. An initial calculation was performed on a supersonic jet exhaust plume, with promising results, but the calculation was hampered by the explicit time marching scheme that was employed. This explicit scheme required a very small time step to resolve the nozzle boundary layer, which caused a long run time. Current work is focused on testing a lower-order implicit time marching method to combat this problem.

Investigation of the effects of external current systems on the MAGSAT data utilizing grid cell modeling techniques

NASA Technical Reports Server (NTRS)

Klumpar, D. M. (Principal Investigator)

1982-01-01

Efforts in support of the development of a model of the magnetic fields due to ionospheric and magnetospheric electrical currents are discussed. Specifically, progress made in reading MAGSAT tapes and plotting the deviation of the measured magnetic field components with respect to a spherical harmonic model of the main geomagnetic field is reported. Initial tests of the modeling procedure developed to compute the ionosphere/magnetosphere-induced fields at satellite orbit are also described. The modeling technique utilizes a liner current element representation of the large scale current system.

Protein Simulation Data in the Relational Model.

PubMed

Simms, Andrew M; Daggett, Valerie

2012-10-01

High performance computing is leading to unprecedented volumes of data. Relational databases offer a robust and scalable model for storing and analyzing scientific data. However, these features do not come without a cost-significant design effort is required to build a functional and efficient repository. Modeling protein simulation data in a relational database presents several challenges: the data captured from individual simulations are large, multi-dimensional, and must integrate with both simulation software and external data sites. Here we present the dimensional design and relational implementation of a comprehensive data warehouse for storing and analyzing molecular dynamics simulations using SQL Server.

Protein Simulation Data in the Relational Model

PubMed Central

Simms, Andrew M.; Daggett, Valerie

2011-01-01

High performance computing is leading to unprecedented volumes of data. Relational databases offer a robust and scalable model for storing and analyzing scientific data. However, these features do not come without a cost—significant design effort is required to build a functional and efficient repository. Modeling protein simulation data in a relational database presents several challenges: the data captured from individual simulations are large, multi-dimensional, and must integrate with both simulation software and external data sites. Here we present the dimensional design and relational implementation of a comprehensive data warehouse for storing and analyzing molecular dynamics simulations using SQL Server. PMID:23204646

Dancing with Black Holes

NASA Astrophysics Data System (ADS)

Aarseth, S. J.

2008-05-01

We describe efforts over the last six years to implement regularization methods suitable for studying one or more interacting black holes by direct N-body simulations. Three different methods have been adapted to large-N systems: (i) Time-Transformed Leapfrog, (ii) Wheel-Spoke, and (iii) Algorithmic Regularization. These methods have been tried out with some success on GRAPE-type computers. Special emphasis has also been devoted to including post-Newtonian terms, with application to moderately massive black holes in stellar clusters. Some examples of simulations leading to coalescence by gravitational radiation will be presented to illustrate the practical usefulness of such methods.

Development of a CRAY 1 version of the SINDA program. [thermo-structural analyzer program

NASA Technical Reports Server (NTRS)

Juba, S. M.; Fogerson, P. E.

1982-01-01

The SINDA thermal analyzer program was transferred from the UNIVAC 1110 computer to a CYBER And then to a CRAY 1. Significant changes to the code of the program were required in order to execute efficiently on the CYBER and CRAY. The program was tested on the CRAY using a thermal math model of the shuttle which was too large to run on either the UNIVAC or CYBER. An effort was then begun to further modify the code of SINDA in order to make effective use of the vector capabilities of the CRAY.

Wheat signature modeling and analysis for improved training statistics: Supplement. Simulated LANDSAT wheat radiances and radiance components

NASA Technical Reports Server (NTRS)

Malila, W. A.; Cicone, R. C.; Gleason, J. M.

1976-01-01

Simulated scanner system data values generated in support of LACIE (Large Area Crop Inventory Experiment) research and development efforts are presented. Synthetic inband (LANDSAT) wheat radiances and radiance components were computed and are presented for various wheat canopy and atmospheric conditions and scanner view geometries. Values include: (1) inband bidirectional reflectances for seven stages of wheat crop growth; (2) inband atmospheric features; and (3) inband radiances corresponding to the various combinations of wheat canopy and atmospheric conditions. Analyses of these data values are presented in the main report.

NSSDC activities with 12-inch optical disk drives

NASA Technical Reports Server (NTRS)

Lowrey, Barbara E.; Lopez-Swafford, Brian

1986-01-01

The development status of optical-disk data transfer and storage technology at the National Space Science Data Center (NSSDC) is surveyed. The aim of the R&D program is to facilitate the exchange of large volumes of data. Current efforts focus on a 12-inch 1-Gbyte write-once/read-many disk and a disk drive which interfaces with VAX/VMS computer systems. The history of disk development at NSSDC is traced; the results of integration and performance tests are summarized; the operating principles of the 12-inch system are explained and illustrated with diagrams; and the need for greater standardization is indicated.

Accounting and Accountability for Distributed and Grid Systems

NASA Technical Reports Server (NTRS)

Thigpen, William; McGinnis, Laura F.; Hacker, Thomas J.

2001-01-01

While the advent of distributed and grid computing systems will open new opportunities for scientific exploration, the reality of such implementations could prove to be a system administrator's nightmare. A lot of effort is being spent on identifying and resolving the obvious problems of security, scheduling, authentication and authorization. Lurking in the background, though, are the largely unaddressed issues of accountability and usage accounting: (1) mapping resource usage to resource users; (2) defining usage economies or methods for resource exchange; (3) describing implementation standards that minimize and compartmentalize the tasks required for a site to participate in a grid.

Hormone purification by isoelectric focusing in space

NASA Technical Reports Server (NTRS)

Bier, M.

1982-01-01

The performance of a ground-prototype of an apparatus for recycling isoelectric focusing was evaluated in an effort to provide technology for large scale purification of peptide hormones, proteins, and other biologicals. Special emphasis was given to the effects of gravity on the function of the apparatus and to the determination of potential advantages deriveable from its use in a microgravity environment. A theoretical model of isoelectric focusing sing chemically defined buffer systems for the establishment of the pH gradients was developed. The model was transformed to a form suitable for computer simulations and was used extensively for the design of experimental buffers.

Analysis, Mining and Visualization Service at NCSA

NASA Astrophysics Data System (ADS)

Wilhelmson, R.; Cox, D.; Welge, M.

2004-12-01

NCSA's goal is to create a balanced system that fully supports high-end computing as well as: 1) high-end data management and analysis; 2) visualization of massive, highly complex data collections; 3) large databases; 4) geographically distributed Grid computing; and 5) collaboratories, all based on a secure computational environment and driven with workflow-based services. To this end NCSA has defined a new technology path that includes the integration and provision of cyberservices in support of data analysis, mining, and visualization. NCSA has begun to develop and apply a data mining system-NCSA Data-to-Knowledge (D2K)-in conjunction with both the application and research communities. NCSA D2K will enable the formation of model-based application workflows and visual programming interfaces for rapid data analysis. The Java-based D2K framework, which integrates analytical data mining methods with data management, data transformation, and information visualization tools, will be configurable from the cyberservices (web and grid services, tools, ..) viewpoint to solve a wide range of important data mining problems. This effort will use modules, such as a new classification methods for the detection of high-risk geoscience events, and existing D2K data management, machine learning, and information visualization modules. A D2K cyberservices interface will be developed to seamlessly connect client applications with remote back-end D2K servers, providing computational resources for data mining and integration with local or remote data stores. This work is being coordinated with SDSC's data and services efforts. The new NCSA Visualization embedded workflow environment (NVIEW) will be integrated with D2K functionality to tightly couple informatics and scientific visualization with the data analysis and management services. Visualization services will access and filter disparate data sources, simplifying tasks such as fusing related data from distinct sources into a coherent visual representation. This approach enables collaboration among geographically dispersed researchers via portals and front-end clients, and the coupling with data management services enables recording associations among datasets and building annotation systems into visualization tools and portals, giving scientists a persistent, shareable, virtual lab notebook. To facilitate provision of these cyberservices to the national community, NCSA will be providing a computational environment for large-scale data assimilation, analysis, mining, and visualization. This will be initially implemented on the new 512 processor shared memory SGI's recently purchased by NCSA. In addition to standard batch capabilities, NCSA will provide on-demand capabilities for those projects requiring rapid response (e.g., development of severe weather, earthquake events) for decision makers. It will also be used for non-sequential interactive analysis of data sets where it is important have access to large data volumes over space and time.

Theoretical research program to study chemical reactions in AOTV bow shock tubes

NASA Technical Reports Server (NTRS)

Taylor, Peter R.

1993-01-01

The main focus was the development, implementation, and calibration of methods for performing molecular electronic structure calculations to high accuracy. These various methods were then applied to a number of chemical reactions and species of interest to NASA, notably in the area of combustion chemistry. Among the development work undertaken was a collaborative effort to develop a program to efficiently predict molecular structures and vibrational frequencies using energy derivatives. Another major development effort involved the design of new atomic basis sets for use in chemical studies: these sets were considerably more accurate than those previously in use. Much effort was also devoted to calibrating methods for computing accurate molecular wave functions, including the first reliable calibrations for realistic molecules using full CI results. A wide variety of application calculations were undertaken. One area of interest was the spectroscopy and thermochemistry of small molecules, including establishing small molecule binding energies to an accuracy rivaling, or even on occasion surpassing, the experiment. Such binding energies are essential input to modeling chemical reaction processes, such as combustion. Studies of large molecules and processes important in both hydrogen and hydrocarbon combustion chemistry were also carried out. Finally, some effort was devoted to the structure and spectroscopy of small metal clusters, with applications to materials science problems.

Reference Computational Meshing Strategy for Computational Fluid Dynamics Simulation of Departure from Nucleate BoilingReference Computational Meshing Strategy for Computational Fluid Dynamics Simulation of Departure from Nucleate Boiling

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

Pointer, William David

The objective of this effort is to establish a strategy and process for generation of suitable computational mesh for computational fluid dynamics simulations of departure from nucleate boiling in a 5 by 5 fuel rod assembly held in place by PWR mixing vane spacer grids. This mesh generation process will support ongoing efforts to develop, demonstrate and validate advanced multi-phase computational fluid dynamics methods that enable more robust identification of dryout conditions and DNB occurrence.Building upon prior efforts and experience, multiple computational meshes were developed using the native mesh generation capabilities of the commercial CFD code STAR-CCM+. These meshes weremore » used to simulate two test cases from the Westinghouse 5 by 5 rod bundle facility. The sensitivity of predicted quantities of interest to the mesh resolution was then established using two evaluation methods, the Grid Convergence Index method and the Least Squares method. This evaluation suggests that the Least Squares method can reliably establish the uncertainty associated with local parameters such as vector velocity components at a point in the domain or surface averaged quantities such as outlet velocity magnitude. However, neither method is suitable for characterization of uncertainty in global extrema such as peak fuel surface temperature, primarily because such parameters are not necessarily associated with a fixed point in space. This shortcoming is significant because the current generation algorithm for identification of DNB event conditions relies on identification of such global extrema. Ongoing efforts to identify DNB based on local surface conditions will address this challenge« less

PREPARING FOR EXASCALE: ORNL Leadership Computing Application Requirements and Strategy

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

Joubert, Wayne; Kothe, Douglas B; Nam, Hai Ah

2009-12-01

In 2009 the Oak Ridge Leadership Computing Facility (OLCF), a U.S. Department of Energy (DOE) facility at the Oak Ridge National Laboratory (ORNL) National Center for Computational Sciences (NCCS), elicited petascale computational science requirements from leading computational scientists in the international science community. This effort targeted science teams whose projects received large computer allocation awards on OLCF systems. A clear finding of this process was that in order to reach their science goals over the next several years, multiple projects will require computational resources in excess of an order of magnitude more powerful than those currently available. Additionally, for themore » longer term, next-generation science will require computing platforms of exascale capability in order to reach DOE science objectives over the next decade. It is generally recognized that achieving exascale in the proposed time frame will require disruptive changes in computer hardware and software. Processor hardware will become necessarily heterogeneous and will include accelerator technologies. Software must undergo the concomitant changes needed to extract the available performance from this heterogeneous hardware. This disruption portends to be substantial, not unlike the change to the message passing paradigm in the computational science community over 20 years ago. Since technological disruptions take time to assimilate, we must aggressively embark on this course of change now, to insure that science applications and their underlying programming models are mature and ready when exascale computing arrives. This includes initiation of application readiness efforts to adapt existing codes to heterogeneous architectures, support of relevant software tools, and procurement of next-generation hardware testbeds for porting and testing codes. The 2009 OLCF requirements process identified numerous actions necessary to meet this challenge: (1) Hardware capabilities must be advanced on multiple fronts, including peak flops, node memory capacity, interconnect latency, interconnect bandwidth, and memory bandwidth. (2) Effective parallel programming interfaces must be developed to exploit the power of emerging hardware. (3) Science application teams must now begin to adapt and reformulate application codes to the new hardware and software, typified by hierarchical and disparate layers of compute, memory and concurrency. (4) Algorithm research must be realigned to exploit this hierarchy. (5) When possible, mathematical libraries must be used to encapsulate the required operations in an efficient and useful way. (6) Software tools must be developed to make the new hardware more usable. (7) Science application software must be improved to cope with the increasing complexity of computing systems. (8) Data management efforts must be readied for the larger quantities of data generated by larger, more accurate science models. Requirements elicitation, analysis, validation, and management comprise a difficult and inexact process, particularly in periods of technological change. Nonetheless, the OLCF requirements modeling process is becoming increasingly quantitative and actionable, as the process becomes more developed and mature, and the process this year has identified clear and concrete steps to be taken. This report discloses (1) the fundamental science case driving the need for the next generation of computer hardware, (2) application usage trends that illustrate the science need, (3) application performance characteristics that drive the need for increased hardware capabilities, (4) resource and process requirements that make the development and deployment of science applications on next-generation hardware successful, and (5) summary recommendations for the required next steps within the computer and computational science communities.« less

Neurite, a Finite Difference Large Scale Parallel Program for the Simulation of Electrical Signal Propagation in Neurites under Mechanical Loading

PubMed Central

García-Grajales, Julián A.; Rucabado, Gabriel; García-Dopico, Antonio; Peña, José-María; Jérusalem, Antoine

2015-01-01

With the growing body of research on traumatic brain injury and spinal cord injury, computational neuroscience has recently focused its modeling efforts on neuronal functional deficits following mechanical loading. However, in most of these efforts, cell damage is generally only characterized by purely mechanistic criteria, functions of quantities such as stress, strain or their corresponding rates. The modeling of functional deficits in neurites as a consequence of macroscopic mechanical insults has been rarely explored. In particular, a quantitative mechanically based model of electrophysiological impairment in neuronal cells, Neurite, has only very recently been proposed. In this paper, we present the implementation details of this model: a finite difference parallel program for simulating electrical signal propagation along neurites under mechanical loading. Following the application of a macroscopic strain at a given strain rate produced by a mechanical insult, Neurite is able to simulate the resulting neuronal electrical signal propagation, and thus the corresponding functional deficits. The simulation of the coupled mechanical and electrophysiological behaviors requires computational expensive calculations that increase in complexity as the network of the simulated cells grows. The solvers implemented in Neurite—explicit and implicit—were therefore parallelized using graphics processing units in order to reduce the burden of the simulation costs of large scale scenarios. Cable Theory and Hodgkin-Huxley models were implemented to account for the electrophysiological passive and active regions of a neurite, respectively, whereas a coupled mechanical model accounting for the neurite mechanical behavior within its surrounding medium was adopted as a link between electrophysiology and mechanics. This paper provides the details of the parallel implementation of Neurite, along with three different application examples: a long myelinated axon, a segmented dendritic tree, and a damaged axon. The capabilities of the program to deal with large scale scenarios, segmented neuronal structures, and functional deficits under mechanical loading are specifically highlighted. PMID:25680098

A Survey of Techniques for Approximate Computing

DOE PAGES

Mittal, Sparsh

2016-03-18

Approximate computing trades off computation quality with the effort expended and as rising performance demands confront with plateauing resource budgets, approximate computing has become, not merely attractive, but even imperative. Here, we present a survey of techniques for approximate computing (AC). We discuss strategies for finding approximable program portions and monitoring output quality, techniques for using AC in different processing units (e.g., CPU, GPU and FPGA), processor components, memory technologies etc., and programming frameworks for AC. Moreover, we classify these techniques based on several key characteristics to emphasize their similarities and differences. Finally, the aim of this paper is tomore » provide insights to researchers into working of AC techniques and inspire more efforts in this area to make AC the mainstream computing approach in future systems.« less

Uncertainty propagation for statistical impact prediction of space debris

NASA Astrophysics Data System (ADS)

Hoogendoorn, R.; Mooij, E.; Geul, J.

2018-01-01

Predictions of the impact time and location of space debris in a decaying trajectory are highly influenced by uncertainties. The traditional Monte Carlo (MC) method can be used to perform accurate statistical impact predictions, but requires a large computational effort. A method is investigated that directly propagates a Probability Density Function (PDF) in time, which has the potential to obtain more accurate results with less computational effort. The decaying trajectory of Delta-K rocket stages was used to test the methods using a six degrees-of-freedom state model. The PDF of the state of the body was propagated in time to obtain impact-time distributions. This Direct PDF Propagation (DPP) method results in a multi-dimensional scattered dataset of the PDF of the state, which is highly challenging to process. No accurate results could be obtained, because of the structure of the DPP data and the high dimensionality. Therefore, the DPP method is less suitable for practical uncontrolled entry problems and the traditional MC method remains superior. Additionally, the MC method was used with two improved uncertainty models to obtain impact-time distributions, which were validated using observations of true impacts. For one of the two uncertainty models, statistically more valid impact-time distributions were obtained than in previous research.

Accelerating Adverse Outcome Pathway Development Using ...

EPA Pesticide Factsheets

The adverse outcome pathway (AOP) concept links molecular perturbations with organism and population-level outcomes to support high-throughput toxicity testing. International efforts are underway to define AOPs and store the information supporting these AOPs in a central knowledgebase, however, this process is currently labor-intensive and time-consuming. Publicly available data sources provide a wealth of information that could be used to define computationally-predicted AOPs (cpAOPs), which could serve as a basis for creating expert-derived AOPs in a much more efficient way. Computational tools for mining large datasets provide the means for extracting and organizing the information captured in these public data sources. Using cpAOPs as a starting point for expert-derived AOPs should accelerate AOP development. Coupling this with tools to coordinate and facilitate the expert development efforts will increase the number and quality of AOPs produced, which should play a key role in advancing the adoption of twenty-first century toxicity testing strategies. This review article describes how effective knowledge management and automated approaches to AOP development can enhance and accelerate the development and use of AOPs. As the principles documented in this review are put into practice, we anticipate that the quality and quantity of AOPs available will increase substantially. This, in turn, will aid in the interpretation of ToxCast and other high-throughput tox

Research and Technology 1997

NASA Technical Reports Server (NTRS)

1998-01-01

This report highlights the challenging work accomplished during fiscal year 1997 by Ames research scientists and engineers. The work is divided into accomplishments that support the goals of NASA s four Strategic Enterprises: Aeronautics and Space Transportation Technology, Space Science, Human Exploration and Development of Space (HEDS), and Earth Science. NASA Ames Research Center s research effort in the Space, Earth, and HEDS Enterprises is focused i n large part to support Ames lead role for Astrobiology, which broadly defined is the scientific study of the origin, distribution, and future of life in the universe. This NASA initiative in Astrobiology is a broad science effort embracing basic research, technology development, and flight missions. Ames contributions to the Space Science Enterprise are focused in the areas of exobiology, planetary systems, astrophysics, and space technology. Ames supports the Earth Science Enterprise by conducting research and by developing technology with the objective of expanding our knowledge of the Earth s atmosphere and ecosystems. Finallv, Ames supports the HEDS Enterprise by conducting research, managing spaceflight projects, and developing technologies. A key objective is to understand the phenomena surrounding the effects of gravity on living things. Ames has also heen designated the Agency s Center of Evcellence for Information Technnlogv. The three cornerstones of Information Technology research at Ames are automated reasoning, human-centered computing, and high performance computing and networking.

Hybrid CFD/CAA Modeling for Liftoff Acoustic Predictions

NASA Technical Reports Server (NTRS)

Strutzenberg, Louise L.; Liever, Peter A.

2011-01-01

This paper presents development efforts at the NASA Marshall Space flight Center to establish a hybrid Computational Fluid Dynamics and Computational Aero-Acoustics (CFD/CAA) simulation system for launch vehicle liftoff acoustics environment analysis. Acoustic prediction engineering tools based on empirical jet acoustic strength and directivity models or scaled historical measurements are of limited value in efforts to proactively design and optimize launch vehicles and launch facility configurations for liftoff acoustics. CFD based modeling approaches are now able to capture the important details of vehicle specific plume flow environment, identifY the noise generation sources, and allow assessment of the influence of launch pad geometric details and sound mitigation measures such as water injection. However, CFD methodologies are numerically too dissipative to accurately capture the propagation of the acoustic waves in the large CFD models. The hybrid CFD/CAA approach combines the high-fidelity CFD analysis capable of identifYing the acoustic sources with a fast and efficient Boundary Element Method (BEM) that accurately propagates the acoustic field from the source locations. The BEM approach was chosen for its ability to properly account for reflections and scattering of acoustic waves from launch pad structures. The paper will present an overview of the technology components of the CFD/CAA framework and discuss plans for demonstration and validation against test data.

A robust variant of block Jacobi-Davidson for extracting a large number of eigenpairs: Application to grid-based real-space density functional theory

NASA Astrophysics Data System (ADS)

Lee, M.; Leiter, K.; Eisner, C.; Breuer, A.; Wang, X.

2017-09-01

In this work, we investigate a block Jacobi-Davidson (J-D) variant suitable for sparse symmetric eigenproblems where a substantial number of extremal eigenvalues are desired (e.g., ground-state real-space quantum chemistry). Most J-D algorithm variations tend to slow down as the number of desired eigenpairs increases due to frequent orthogonalization against a growing list of solved eigenvectors. In our specification of block J-D, all of the steps of the algorithm are performed in clusters, including the linear solves, which allows us to greatly reduce computational effort with blocked matrix-vector multiplies. In addition, we move orthogonalization against locked eigenvectors and working eigenvectors outside of the inner loop but retain the single Ritz vector projection corresponding to the index of the correction vector. Furthermore, we minimize the computational effort by constraining the working subspace to the current vectors being updated and the latest set of corresponding correction vectors. Finally, we incorporate accuracy thresholds based on the precision required by the Fermi-Dirac distribution. The net result is a significant reduction in the computational effort against most previous block J-D implementations, especially as the number of wanted eigenpairs grows. We compare our approach with another robust implementation of block J-D (JDQMR) and the state-of-the-art Chebyshev filter subspace (CheFSI) method for various real-space density functional theory systems. Versus CheFSI, for first-row elements, our method yields competitive timings for valence-only systems and 4-6× speedups for all-electron systems with up to 10× reduced matrix-vector multiplies. For all-electron calculations on larger elements (e.g., gold) where the wanted spectrum is quite narrow compared to the full spectrum, we observe 60× speedup with 200× fewer matrix-vector multiples vs. CheFSI.

A robust variant of block Jacobi-Davidson for extracting a large number of eigenpairs: Application to grid-based real-space density functional theory.

PubMed

Lee, M; Leiter, K; Eisner, C; Breuer, A; Wang, X

2017-09-21

In this work, we investigate a block Jacobi-Davidson (J-D) variant suitable for sparse symmetric eigenproblems where a substantial number of extremal eigenvalues are desired (e.g., ground-state real-space quantum chemistry). Most J-D algorithm variations tend to slow down as the number of desired eigenpairs increases due to frequent orthogonalization against a growing list of solved eigenvectors. In our specification of block J-D, all of the steps of the algorithm are performed in clusters, including the linear solves, which allows us to greatly reduce computational effort with blocked matrix-vector multiplies. In addition, we move orthogonalization against locked eigenvectors and working eigenvectors outside of the inner loop but retain the single Ritz vector projection corresponding to the index of the correction vector. Furthermore, we minimize the computational effort by constraining the working subspace to the current vectors being updated and the latest set of corresponding correction vectors. Finally, we incorporate accuracy thresholds based on the precision required by the Fermi-Dirac distribution. The net result is a significant reduction in the computational effort against most previous block J-D implementations, especially as the number of wanted eigenpairs grows. We compare our approach with another robust implementation of block J-D (JDQMR) and the state-of-the-art Chebyshev filter subspace (CheFSI) method for various real-space density functional theory systems. Versus CheFSI, for first-row elements, our method yields competitive timings for valence-only systems and 4-6× speedups for all-electron systems with up to 10× reduced matrix-vector multiplies. For all-electron calculations on larger elements (e.g., gold) where the wanted spectrum is quite narrow compared to the full spectrum, we observe 60× speedup with 200× fewer matrix-vector multiples vs. CheFSI.

Near real-time forecasting for cholera decision making in Haiti after Hurricane Matthew

PubMed Central

Camacho, Anton; Grandesso, Francesco; Cohuet, Sandra; Lemaitre, Joseph C.; Rinaldo, Andrea

2018-01-01

Computational models of cholera transmission can provide objective insights into the course of an ongoing epidemic and aid decision making on allocation of health care resources. However, models are typically designed, calibrated and interpreted post-hoc. Here, we report the efforts of a team from academia, field research and humanitarian organizations to model in near real-time the Haitian cholera outbreak after Hurricane Matthew in October 2016, to assess risk and to quantitatively estimate the efficacy of a then ongoing vaccination campaign. A rainfall-driven, spatially-explicit meta-community model of cholera transmission was coupled to a data assimilation scheme for computing short-term projections of the epidemic in near real-time. The model was used to forecast cholera incidence for the months after the passage of the hurricane (October-December 2016) and to predict the impact of a planned oral cholera vaccination campaign. Our first projection, from October 29 to December 31, predicted the highest incidence in the departments of Grande Anse and Sud, accounting for about 45% of the total cases in Haiti. The projection included a second peak in cholera incidence in early December largely driven by heavy rainfall forecasts, confirming the urgency for rapid intervention. A second projection (from November 12 to December 31) used updated rainfall forecasts to estimate that 835 cases would be averted by vaccinations in Grande Anse (90% Prediction Interval [PI] 476-1284) and 995 in Sud (90% PI 508-2043). The experience gained by this modeling effort shows that state-of-the-art computational modeling and data-assimilation methods can produce informative near real-time projections of cholera incidence. Collaboration among modelers and field epidemiologists is indispensable to gain fast access to field data and to translate model results into operational recommendations for emergency management during an outbreak. Future efforts should thus draw together multi-disciplinary teams to ensure model outputs are appropriately based, interpreted and communicated. PMID:29768401

Near real-time forecasting for cholera decision making in Haiti after Hurricane Matthew.

PubMed

Pasetto, Damiano; Finger, Flavio; Camacho, Anton; Grandesso, Francesco; Cohuet, Sandra; Lemaitre, Joseph C; Azman, Andrew S; Luquero, Francisco J; Bertuzzo, Enrico; Rinaldo, Andrea

2018-05-01

Computational models of cholera transmission can provide objective insights into the course of an ongoing epidemic and aid decision making on allocation of health care resources. However, models are typically designed, calibrated and interpreted post-hoc. Here, we report the efforts of a team from academia, field research and humanitarian organizations to model in near real-time the Haitian cholera outbreak after Hurricane Matthew in October 2016, to assess risk and to quantitatively estimate the efficacy of a then ongoing vaccination campaign. A rainfall-driven, spatially-explicit meta-community model of cholera transmission was coupled to a data assimilation scheme for computing short-term projections of the epidemic in near real-time. The model was used to forecast cholera incidence for the months after the passage of the hurricane (October-December 2016) and to predict the impact of a planned oral cholera vaccination campaign. Our first projection, from October 29 to December 31, predicted the highest incidence in the departments of Grande Anse and Sud, accounting for about 45% of the total cases in Haiti. The projection included a second peak in cholera incidence in early December largely driven by heavy rainfall forecasts, confirming the urgency for rapid intervention. A second projection (from November 12 to December 31) used updated rainfall forecasts to estimate that 835 cases would be averted by vaccinations in Grande Anse (90% Prediction Interval [PI] 476-1284) and 995 in Sud (90% PI 508-2043). The experience gained by this modeling effort shows that state-of-the-art computational modeling and data-assimilation methods can produce informative near real-time projections of cholera incidence. Collaboration among modelers and field epidemiologists is indispensable to gain fast access to field data and to translate model results into operational recommendations for emergency management during an outbreak. Future efforts should thus draw together multi-disciplinary teams to ensure model outputs are appropriately based, interpreted and communicated.

Photogrammetry Measurements During a Tanking Test on the Space Shuttle External Tank, ET-137

NASA Technical Reports Server (NTRS)

Littell, Justin D.; Schmidt, Tim; Tyson, John; Oliver, Stanley T.; Melis, Matthew E.; Ruggeri, Charles

2012-01-01

On November 5, 2010, a significant foam liberation threat was observed as the Space Shuttle STS-133 launch effort was scrubbed because of a hydrogen leak at the ground umbilical carrier plate. Further investigation revealed the presence of multiple cracks at the tops of stringers in the intertank region of the Space Shuttle External Tank. As part of an instrumented tanking test conducted on December 17, 2010, a three dimensional digital image correlation photogrammetry system was used to measure radial deflections and overall deformations of a section of the intertank region. This paper will describe the experimental challenges that were overcome in order to implement the photogrammetry measurements for the tanking test in support of STS-133. The technique consisted of configuring and installing two pairs of custom stereo camera bars containing calibrated cameras on the 215-ft level of the fixed service structure of Launch Pad 39-A. The cameras were remotely operated from the Launch Control Center 3.5 miles away during the 8 hour duration test, which began before sunrise and lasted through sunset. The complete deformation time history was successfully computed from the acquired images and would prove to play a crucial role in the computer modeling validation efforts supporting the successful completion of the root cause analysis of the cracked stringer problem by the Space Shuttle Program. The resulting data generated included full field fringe plots, data extraction time history analysis, section line spatial analyses and differential stringer peak ]valley motion. Some of the sample results are included with discussion. The resulting data showed that new stringer crack formation did not occur for the panel examined, and that large amounts of displacement in the external tank occurred because of the loads derived from its filling. The measurements acquired were also used to validate computer modeling efforts completed by NASA Marshall Space Flight Center (MSFC).

34 CFR 461.45 - How does the Secretary compute maintenance of effort in the event of a waiver?

Code of Federal Regulations, 2012 CFR

2012-07-01

... Education (Continued) OFFICE OF VOCATIONAL AND ADULT EDUCATION, DEPARTMENT OF EDUCATION ADULT EDUCATION... awarded for the year after the year of the waiver by comparing the amount spent for adult education from... 34 Education 3 2012-07-01 2012-07-01 false How does the Secretary compute maintenance of effort in...

34 CFR 461.45 - How does the Secretary compute maintenance of effort in the event of a waiver?

Code of Federal Regulations, 2013 CFR

2013-07-01

... Education (Continued) OFFICE OF VOCATIONAL AND ADULT EDUCATION, DEPARTMENT OF EDUCATION ADULT EDUCATION... awarded for the year after the year of the waiver by comparing the amount spent for adult education from... 34 Education 3 2013-07-01 2013-07-01 false How does the Secretary compute maintenance of effort in...

34 CFR 461.45 - How does the Secretary compute maintenance of effort in the event of a waiver?

Code of Federal Regulations, 2011 CFR

2011-07-01

... Education (Continued) OFFICE OF VOCATIONAL AND ADULT EDUCATION, DEPARTMENT OF EDUCATION ADULT EDUCATION... awarded for the year after the year of the waiver by comparing the amount spent for adult education from... 34 Education 3 2011-07-01 2011-07-01 false How does the Secretary compute maintenance of effort in...

34 CFR 461.45 - How does the Secretary compute maintenance of effort in the event of a waiver?

Code of Federal Regulations, 2014 CFR

2014-07-01

... Education (Continued) OFFICE OF VOCATIONAL AND ADULT EDUCATION, DEPARTMENT OF EDUCATION ADULT EDUCATION... awarded for the year after the year of the waiver by comparing the amount spent for adult education from... 34 Education 3 2014-07-01 2014-07-01 false How does the Secretary compute maintenance of effort in...

34 CFR 461.45 - How does the Secretary compute maintenance of effort in the event of a waiver?

Code of Federal Regulations, 2010 CFR

2010-07-01

... Education (Continued) OFFICE OF VOCATIONAL AND ADULT EDUCATION, DEPARTMENT OF EDUCATION ADULT EDUCATION... awarded for the year after the year of the waiver by comparing the amount spent for adult education from... 34 Education 3 2010-07-01 2010-07-01 false How does the Secretary compute maintenance of effort in...

Integrating computation into the undergraduate curriculum: A vision and guidelines for future developments

NASA Astrophysics Data System (ADS)

Chonacky, Norman; Winch, David

2008-04-01

There is substantial evidence of a need to make computation an integral part of the undergraduate physics curriculum. This need is consistent with data from surveys in both the academy and the workplace, and has been reinforced by two years of exploratory efforts by a group of physics faculty for whom computation is a special interest. We have examined past and current efforts at reform and a variety of strategic, organizational, and institutional issues involved in any attempt to broadly transform existing practice. We propose a set of guidelines for development based on this past work and discuss our vision of computationally integrated physics.

Micro-video display with ocular tracking and interactive voice control

NASA Technical Reports Server (NTRS)

Miller, James E.

1993-01-01

In certain space-restricted environments, many of the benefits resulting from computer technology have been foregone because of the size, weight, inconvenience, and lack of mobility associated with existing computer interface devices. Accordingly, an effort to develop a highly miniaturized and 'wearable' computer display and control interface device, referred to as the Sensory Integrated Data Interface (SIDI), is underway. The system incorporates a micro-video display that provides data display and ocular tracking on a lightweight headset. Software commands are implemented by conjunctive eye movement and voice commands of the operator. In this initial prototyping effort, various 'off-the-shelf' components have been integrated into a desktop computer and with a customized menu-tree software application to demonstrate feasibility and conceptual capabilities. When fully developed as a customized system, the interface device will allow mobile, 'hand-free' operation of portable computer equipment. It will thus allow integration of information technology applications into those restrictive environments, both military and industrial, that have not yet taken advantage of the computer revolution. This effort is Phase 1 of Small Business Innovative Research (SBIR) Topic number N90-331 sponsored by the Naval Undersea Warfare Center Division, Newport. The prime contractor is Foster-Miller, Inc. of Waltham, MA.

Measuring and Modeling Change in Examinee Effort on Low-Stakes Tests across Testing Occasions

ERIC Educational Resources Information Center

Sessoms, John; Finney, Sara J.

2015-01-01

Because schools worldwide use low-stakes tests to make important decisions, value-added indices computed from test scores must accurately reflect student learning, which requires equal test-taking effort across testing occasions. Evaluating change in effort assumes effort is measured equivalently across occasions. We evaluated the longitudinal…

Materials Genome Initiative

NASA Technical Reports Server (NTRS)

Vickers, John

2015-01-01

The Materials Genome Initiative (MGI) project element is a cross-Center effort that is focused on the integration of computational tools to simulate manufacturing processes and materials behavior. These computational simulations will be utilized to gain understanding of processes and materials behavior to accelerate process development and certification to more efficiently integrate new materials in existing NASA projects and to lead to the design of new materials for improved performance. This NASA effort looks to collaborate with efforts at other government agencies and universities working under the national MGI. MGI plans to develop integrated computational/experimental/ processing methodologies for accelerating discovery and insertion of materials to satisfy NASA's unique mission demands. The challenges include validated design tools that incorporate materials properties, processes, and design requirements; and materials process control to rapidly mature emerging manufacturing methods and develop certified manufacturing processes

Improving Design Efficiency for Large-Scale Heterogeneous Circuits

NASA Astrophysics Data System (ADS)

Gregerson, Anthony

Despite increases in logic density, many Big Data applications must still be partitioned across multiple computing devices in order to meet their strict performance requirements. Among the most demanding of these applications is high-energy physics (HEP), which uses complex computing systems consisting of thousands of FPGAs and ASICs to process the sensor data created by experiments at particles accelerators such as the Large Hadron Collider (LHC). Designing such computing systems is challenging due to the scale of the systems, the exceptionally high-throughput and low-latency performance constraints that necessitate application-specific hardware implementations, the requirement that algorithms are efficiently partitioned across many devices, and the possible need to update the implemented algorithms during the lifetime of the system. In this work, we describe our research to develop flexible architectures for implementing such large-scale circuits on FPGAs. In particular, this work is motivated by (but not limited in scope to) high-energy physics algorithms for the Compact Muon Solenoid (CMS) experiment at the LHC. To make efficient use of logic resources in multi-FPGA systems, we introduce Multi-Personality Partitioning, a novel form of the graph partitioning problem, and present partitioning algorithms that can significantly improve resource utilization on heterogeneous devices while also reducing inter-chip connections. To reduce the high communication costs of Big Data applications, we also introduce Information-Aware Partitioning, a partitioning method that analyzes the data content of application-specific circuits, characterizes their entropy, and selects circuit partitions that enable efficient compression of data between chips. We employ our information-aware partitioning method to improve the performance of the hardware validation platform for evaluating new algorithms for the CMS experiment. Together, these research efforts help to improve the efficiency and decrease the cost of the developing large-scale, heterogeneous circuits needed to enable large-scale application in high-energy physics and other important areas.

Multiphysics Thrust Chamber Modeling for Nuclear Thermal Propulsion

NASA Technical Reports Server (NTRS)

Wang, Ten-See; Cheng, Gary; Chen, Yen-Sen

2006-01-01

The objective of this effort is to develop an efficient and accurate thermo-fluid computational methodology to predict environments for a solid-core, nuclear thermal engine thrust chamber. The computational methodology is based on an unstructured-grid, pressure-based computational fluid dynamics formulation. A two-pronged approach is employed in this effort: A detailed thermo-fluid analysis on a multi-channel flow element for mid-section corrosion investigation; and a global modeling of the thrust chamber to understand the effect of heat transfer on thrust performance. Preliminary results on both aspects are presented.

Advanced Variance Reduction Strategies for Optimizing Mesh Tallies in MAVRIC

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

Peplow, Douglas E.; Blakeman, Edward D; Wagner, John C

2007-01-01

More often than in the past, Monte Carlo methods are being used to compute fluxes or doses over large areas using mesh tallies (a set of region tallies defined on a mesh that overlays the geometry). For problems that demand that the uncertainty in each mesh cell be less than some set maximum, computation time is controlled by the cell with the largest uncertainty. This issue becomes quite troublesome in deep-penetration problems, and advanced variance reduction techniques are required to obtain reasonable uncertainties over large areas. The CADIS (Consistent Adjoint Driven Importance Sampling) methodology has been shown to very efficientlymore » optimize the calculation of a response (flux or dose) for a single point or a small region using weight windows and a biased source based on the adjoint of that response. This has been incorporated into codes such as ADVANTG (based on MCNP) and the new sequence MAVRIC, which will be available in the next release of SCALE. In an effort to compute lower uncertainties everywhere in the problem, Larsen's group has also developed several methods to help distribute particles more evenly, based on forward estimates of flux. This paper focuses on the use of a forward estimate to weight the placement of the source in the adjoint calculation used by CADIS, which we refer to as a forward-weighted CADIS (FW-CADIS).« less

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

Lehtola, Susi; Parkhill, John; Head-Gordon, Martin

Novel implementations based on dense tensor storage are presented here for the singlet-reference perfect quadruples (PQ) [J. A. Parkhill et al., J. Chem. Phys. 130, 084101 (2009)] and perfect hextuples (PH) [J. A. Parkhill and M. Head-Gordon, J. Chem. Phys. 133, 024103 (2010)] models. The methods are obtained as block decompositions of conventional coupled-cluster theory that are exact for four electrons in four orbitals (PQ) and six electrons in six orbitals (PH), but that can also be applied to much larger systems. PQ and PH have storage requirements that scale as the square, and as the cube of the numbermore » of active electrons, respectively, and exhibit quartic scaling of the computational effort for large systems. Applications of the new implementations are presented for full-valence calculations on linear polyenes (C nH n+2), which highlight the excellent computational scaling of the present implementations that can routinely handle active spaces of hundreds of electrons. The accuracy of the models is studied in the π space of the polyenes, in hydrogen chains (H 50), and in the π space of polyacene molecules. In all cases, the results compare favorably to density matrix renormalization group values. With the novel implementation of PQ, active spaces of 140 electrons in 140 orbitals can be solved in a matter of minutes on a single core workstation, and the relatively low polynomial scaling means that very large systems are also accessible using parallel computing.« less

A semi-Lagrangian transport method for kinetic problems with application to dense-to-dilute polydisperse reacting spray flows

NASA Astrophysics Data System (ADS)

Doisneau, François; Arienti, Marco; Oefelein, Joseph C.

2017-01-01

For sprays, as described by a kinetic disperse phase model strongly coupled to the Navier-Stokes equations, the resolution strategy is constrained by accuracy objectives, robustness needs, and the computing architecture. In order to leverage the good properties of the Eulerian formalism, we introduce a deterministic particle-based numerical method to solve transport in physical space, which is simple to adapt to the many types of closures and moment systems. The method is inspired by the semi-Lagrangian schemes, developed for Gas Dynamics. We show how semi-Lagrangian formulations are relevant for a disperse phase far from equilibrium and where the particle-particle coupling barely influences the transport; i.e., when particle pressure is negligible. The particle behavior is indeed close to free streaming. The new method uses the assumption of parcel transport and avoids to compute fluxes and their limiters, which makes it robust. It is a deterministic resolution method so that it does not require efforts on statistical convergence, noise control, or post-processing. All couplings are done among data under the form of Eulerian fields, which allows one to use efficient algorithms and to anticipate the computational load. This makes the method both accurate and efficient in the context of parallel computing. After a complete verification of the new transport method on various academic test cases, we demonstrate the overall strategy's ability to solve a strongly-coupled liquid jet with fine spatial resolution and we apply it to the case of high-fidelity Large Eddy Simulation of a dense spray flow. A fuel spray is simulated after atomization at Diesel engine combustion chamber conditions. The large, parallel, strongly coupled computation proves the efficiency of the method for dense, polydisperse, reacting spray flows.

A semi-Lagrangian transport method for kinetic problems with application to dense-to-dilute polydisperse reacting spray flows

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

Doisneau, François, E-mail: fdoisne@sandia.gov; Arienti, Marco, E-mail: marient@sandia.gov; Oefelein, Joseph C., E-mail: oefelei@sandia.gov

For sprays, as described by a kinetic disperse phase model strongly coupled to the Navier–Stokes equations, the resolution strategy is constrained by accuracy objectives, robustness needs, and the computing architecture. In order to leverage the good properties of the Eulerian formalism, we introduce a deterministic particle-based numerical method to solve transport in physical space, which is simple to adapt to the many types of closures and moment systems. The method is inspired by the semi-Lagrangian schemes, developed for Gas Dynamics. We show how semi-Lagrangian formulations are relevant for a disperse phase far from equilibrium and where the particle–particle coupling barelymore » influences the transport; i.e., when particle pressure is negligible. The particle behavior is indeed close to free streaming. The new method uses the assumption of parcel transport and avoids to compute fluxes and their limiters, which makes it robust. It is a deterministic resolution method so that it does not require efforts on statistical convergence, noise control, or post-processing. All couplings are done among data under the form of Eulerian fields, which allows one to use efficient algorithms and to anticipate the computational load. This makes the method both accurate and efficient in the context of parallel computing. After a complete verification of the new transport method on various academic test cases, we demonstrate the overall strategy's ability to solve a strongly-coupled liquid jet with fine spatial resolution and we apply it to the case of high-fidelity Large Eddy Simulation of a dense spray flow. A fuel spray is simulated after atomization at Diesel engine combustion chamber conditions. The large, parallel, strongly coupled computation proves the efficiency of the method for dense, polydisperse, reacting spray flows.« less

An Overview of the Launch Vehicle Blast Environments Development Efforts

NASA Technical Reports Server (NTRS)

Richardson, Erin; Bangham, Mike; Blackwood, James; Skinner, Troy; Hays, Michael; Jackson, Austin; Richman, Ben

2014-01-01

NASA has been funding an ongoing development program to characterize the explosive environments produced during a catastrophic launch vehicle accident. These studies and small-scale tests are focused on the near field environments that threaten the crew. The results indicate that these environments are unlikely to result in immediate destruction of the crew modules. The effort began as an independent assessment by NASA safety organizations, followed by the Ares program and NASA Engineering and Safety Center and now as a Space Launch Systems (SLS) focused effort. The development effort is using the test and accident data available from public or NASA sources as well as focused scaled tests that are examining the fundamental aspects of uncontained explosions of Hydrogen and air and Hydrogen and Oxygen. The primary risk to the crew appears to be the high-energy fragments and these are being characterized for the SLS. The development efforts will characterize the thermal environment of the explosions as well to ensure that the risk is well understood and to document the overall energy balance of an explosion. The effort is multi-path in that analytical, computational and focused testing is being used to develop the knowledge to understand potential SLS explosions. This is an ongoing program with plans that expand the development from fundamental testing at small-scale levels to large-scale tests that can be used to validate models for commercial programs. The ultimate goal is to develop a knowledge base that can be used by vehicle designers to maximize crew survival in an explosion.

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

NASA Astrophysics Data System (ADS)

Guo, Yang; Sivalingam, Kantharuban; Valeev, Edward F.; Neese, Frank

2016-03-01

Multi-reference (MR) electronic structure methods, such as MR configuration interaction or MR perturbation theory, can provide reliable energies and properties for many molecular phenomena like bond breaking, excited states, transition states or magnetic properties of transition metal complexes and clusters. However, owing to their inherent complexity, most MR methods are still too computationally expensive for large systems. Therefore the development of more computationally attractive MR approaches is necessary to enable routine application for large-scale chemical systems. Among the state-of-the-art MR methods, second-order N-electron valence state perturbation theory (NEVPT2) is an efficient, size-consistent, and intruder-state-free method. However, there are still two important bottlenecks in practical applications of NEVPT2 to large systems: (a) the high computational cost of NEVPT2 for large molecules, even with moderate active spaces and (b) the prohibitive cost for treating large active spaces. In this work, we address problem (a) by developing a linear scaling "partially contracted" NEVPT2 method. This development uses the idea of domain-based local pair natural orbitals (DLPNOs) to form a highly efficient algorithm. As shown previously in the framework of single-reference methods, the DLPNO concept leads to an enormous reduction in computational effort while at the same time providing high accuracy (approaching 99.9% of the correlation energy), robustness, and black-box character. In the DLPNO approach, the virtual space is spanned by pair natural orbitals that are expanded in terms of projected atomic orbitals in large orbital domains, while the inactive space is spanned by localized orbitals. The active orbitals are left untouched. Our implementation features a highly efficient "electron pair prescreening" that skips the negligible inactive pairs. The surviving pairs are treated using the partially contracted NEVPT2 formalism. A detailed comparison between the partial and strong contraction schemes is made, with conclusions that discourage the strong contraction scheme as a basis for local correlation methods due to its non-invariance with respect to rotations in the inactive and external subspaces. A minimal set of conservatively chosen truncation thresholds controls the accuracy of the method. With the default thresholds, about 99.9% of the canonical partially contracted NEVPT2 correlation energy is recovered while the crossover of the computational cost with the already very efficient canonical method occurs reasonably early; in linear chain type compounds at a chain length of around 80 atoms. Calculations are reported for systems with more than 300 atoms and 5400 basis functions.

Does Cloud Computing in the Atmospheric Sciences Make Sense? A case study of hybrid cloud computing at NASA Langley Research Center

NASA Astrophysics Data System (ADS)

Nguyen, L.; Chee, T.; Minnis, P.; Spangenberg, D.; Ayers, J. K.; Palikonda, R.; Vakhnin, A.; Dubois, R.; Murphy, P. R.

2014-12-01

The processing, storage and dissemination of satellite cloud and radiation products produced at NASA Langley Research Center are key activities for the Climate Science Branch. A constellation of systems operates in sync to accomplish these goals. Because of the complexity involved with operating such intricate systems, there are both high failure rates and high costs for hardware and system maintenance. Cloud computing has the potential to ameliorate cost and complexity issues. Over time, the cloud computing model has evolved and hybrid systems comprising off-site as well as on-site resources are now common. Towards our mission of providing the highest quality research products to the widest audience, we have explored the use of the Amazon Web Services (AWS) Cloud and Storage and present a case study of our results and efforts. This project builds upon NASA Langley Cloud and Radiation Group's experience with operating large and complex computing infrastructures in a reliable and cost effective manner to explore novel ways to leverage cloud computing resources in the atmospheric science environment. Our case study presents the project requirements and then examines the fit of AWS with the LaRC computing model. We also discuss the evaluation metrics, feasibility, and outcomes and close the case study with the lessons we learned that would apply to others interested in exploring the implementation of the AWS system in their own atmospheric science computing environments.

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

Boyd, J.; Herner, K.; Jayatilaka, B.

The Fermilab Tevatron collider's data-taking run ended in September 2011, yielding a dataset with rich scientific potential. The CDF and DO experiments each have nearly 9 PB of collider and simulated data stored on tape. A large computing infrastructure consisting of tape storage, disk cache, and distributed grid computing for physics analysis with the Tevatron data is present at Fermilab. The Fermilab Run II data preservation project intends to keep this analysis capability sustained through the year 2020 or beyond. To achieve this, we are implementing a system that utilizes virtualization, automated validation, and migration to new standards in bothmore » software and data storage technology as well as leveraging resources available from currently-running experiments at Fermilab. Furthermore, these efforts will provide useful lessons in ensuring long-term data access for numerous experiments throughout high-energy physics, and provide a roadmap for high-quality scientific output for years to come.« less

Human connectome module pattern detection using a new multi-graph MinMax cut model.

PubMed

De, Wang; Wang, Yang; Nie, Feiping; Yan, Jingwen; Cai, Weidong; Saykin, Andrew J; Shen, Li; Huang, Heng

2014-01-01

Many recent scientific efforts have been devoted to constructing the human connectome using Diffusion Tensor Imaging (DTI) data for understanding the large-scale brain networks that underlie higher-level cognition in human. However, suitable computational network analysis tools are still lacking in human connectome research. To address this problem, we propose a novel multi-graph min-max cut model to detect the consistent network modules from the brain connectivity networks of all studied subjects. A new multi-graph MinMax cut model is introduced to solve this challenging computational neuroscience problem and the efficient optimization algorithm is derived. In the identified connectome module patterns, each network module shows similar connectivity patterns in all subjects, which potentially associate to specific brain functions shared by all subjects. We validate our method by analyzing the weighted fiber connectivity networks. The promising empirical results demonstrate the effectiveness of our method.

Ab initio results for intermediate-mass, open-shell nuclei

NASA Astrophysics Data System (ADS)

Baker, Robert B.; Dytrych, Tomas; Launey, Kristina D.; Draayer, Jerry P.

2017-01-01

A theoretical understanding of nuclei in the intermediate-mass region is vital to astrophysical models, especially for nucleosynthesis. Here, we employ the ab initio symmetry-adapted no-core shell model (SA-NCSM) in an effort to push first-principle calculations across the sd-shell region. The ab initio SA-NCSM's advantages come from its ability to control the growth of model spaces by including only physically relevant subspaces, which allows us to explore ultra-large model spaces beyond the reach of other methods. We report on calculations for 19Ne and 20Ne up through 13 harmonic oscillator shells using realistic interactions and discuss the underlying structure as well as implications for various astrophysical reactions. This work was supported by the U.S. NSF (OCI-0904874 and ACI -1516338) and the U.S. DOE (DE-SC0005248), and also benefitted from the Blue Waters sustained-petascale computing project and high performance computing resources provided by LSU.

Data preservation at the Fermilab Tevatron

DOE PAGES

Amerio, S.; Behari, S.; Boyd, J.; ...

2017-01-22

The Fermilab Tevatron collider's data-taking run ended in September 2011, yielding a dataset with rich scientific potential. The CDF and D0 experiments each have approximately 9 PB of collider and simulated data stored on tape. A large computing infrastructure consisting of tape storage, disk cache, and distributed grid computing for physics analysis with the Tevatron data is present at Fermilab. The Fermilab Run II data preservation project intends to keep this analysis capability sustained through the year 2020 and beyond. To achieve this goal, we have implemented a system that utilizes virtualization, automated validation, and migration to new standards inmore » both software and data storage technology and leverages resources available from currently-running experiments at Fermilab. Lastly, these efforts have also provided useful lessons in ensuring long-term data access for numerous experiments, and enable high-quality scientific output for years to come.« less

Data preservation at the Fermilab Tevatron

DOE PAGES

Boyd, J.; Herner, K.; Jayatilaka, B.; ...

2015-12-23

The Fermilab Tevatron collider's data-taking run ended in September 2011, yielding a dataset with rich scientific potential. The CDF and DO experiments each have nearly 9 PB of collider and simulated data stored on tape. A large computing infrastructure consisting of tape storage, disk cache, and distributed grid computing for physics analysis with the Tevatron data is present at Fermilab. The Fermilab Run II data preservation project intends to keep this analysis capability sustained through the year 2020 or beyond. To achieve this, we are implementing a system that utilizes virtualization, automated validation, and migration to new standards in bothmore » software and data storage technology as well as leveraging resources available from currently-running experiments at Fermilab. Furthermore, these efforts will provide useful lessons in ensuring long-term data access for numerous experiments throughout high-energy physics, and provide a roadmap for high-quality scientific output for years to come.« less

Optical image acquisition system for colony analysis

NASA Astrophysics Data System (ADS)

Wang, Weixing; Jin, Wenbiao

2006-02-01

For counting of both colonies and plaques, there is a large number of applications including food, dairy, beverages, hygiene, environmental monitoring, water, toxicology, sterility testing, AMES testing, pharmaceuticals, paints, sterile fluids and fungal contamination. Recently, many researchers and developers have made efforts for this kind of systems. By investigation, some existing systems have some problems since they belong to a new technology product. One of the main problems is image acquisition. In order to acquire colony images with good quality, an illumination box was constructed as: the box includes front lightning and back lightning, which can be selected by users based on properties of colony dishes. With the illumination box, lightning can be uniform; colony dish can be put in the same place every time, which make image processing easy. A digital camera in the top of the box connected to a PC computer with a USB cable, all the camera functions are controlled by the computer.

Los Alamos radiation transport code system on desktop computing platforms

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

Briesmeister, J.F.; Brinkley, F.W.; Clark, B.A.

The Los Alamos Radiation Transport Code System (LARTCS) consists of state-of-the-art Monte Carlo and discrete ordinates transport codes and data libraries. These codes were originally developed many years ago and have undergone continual improvement. With a large initial effort and continued vigilance, the codes are easily portable from one type of hardware to another. The performance of scientific work-stations (SWS) has evolved to the point that such platforms can be used routinely to perform sophisticated radiation transport calculations. As the personal computer (PC) performance approaches that of the SWS, the hardware options for desk-top radiation transport calculations expands considerably. Themore » current status of the radiation transport codes within the LARTCS is described: MCNP, SABRINA, LAHET, ONEDANT, TWODANT, TWOHEX, and ONELD. Specifically, the authors discuss hardware systems on which the codes run and present code performance comparisons for various machines.« less

Comparison of monoenergetic photon organ dose rate coefficients for stylized and voxel phantoms submerged in air

DOE PAGES

Bellamy, Michael B.; Hiller, Mauritius M.; Dewji, Shaheen A.; ...

2016-02-01

As part of a broader effort to calculate effective dose rate coefficients for external exposure to photons and electrons emitted by radionuclides distributed in air, soil or water, age-specific stylized phantoms have been employed to determine dose coefficients relating dose rate to organs and tissues in the body. In this article, dose rate coefficients computed using the International Commission on Radiological Protection reference adult male voxel phantom are compared with values computed using the Oak Ridge National Laboratory adult male stylized phantom in an air submersion exposure geometry. Monte Carlo calculations for both phantoms were performed for monoenergetic source photonsmore » in the range of 30 keV to 5 MeV. Furthermore, these calculations largely result in differences under 10 % for photon energies above 50 keV, and it can be expected that both models show comparable results for the environmental sources of radionuclides.« less

11 Foot Unitary Plan Tunnel Facility Optical Improvement Large Window Analysis

NASA Technical Reports Server (NTRS)

Hawke, Veronica M.

2015-01-01

The test section of the 11 by 11-foot Unitary Plan Transonic Wind Tunnel (11-foot UPWT) may receive an upgrade of larger optical windows on both the North and South sides. These new larger windows will provide better access for optical imaging of test article flow phenomena including surface and off body flow characteristics. The installation of these new larger windows will likely produce a change to the aerodynamic characteristics of the flow in the Test Section. In an effort understand the effect of this change, a computational model was employed to predict the flows through the slotted walls, in the test section and around the model before and after the tunnel modification. This report documents the solid CAD model that was created and the inviscid computational analysis that was completed as a preliminary estimate of the effect of the changes.

An investigation of potential applications of OP-SAPS: Operational sampled analog processors

NASA Technical Reports Server (NTRS)

Parrish, E. A.; Mcvey, E. S.

1976-01-01

The impact of charge-coupled device (CCD) processors on future instrumentation was investigated. The CCD devices studied process sampled analog data and are referred to as OP-SAPS - operational sampled analog processors. Preliminary studies into various architectural configurations for systems composed of OP-SAPS show that they have potential in such diverse applications as pattern recognition and automatic control. It appears probable that OP-SAPS may be used to construct computing structures which can serve as special peripherals to large-scale computer complexes used in real time flight simulation. The research was limited to the following benchmark programs: (1) face recognition, (2) voice command and control, (3) terrain classification, and (4) terrain identification. A small amount of effort was spent on examining a method by which OP-SAPS may be used to decrease the limiting ground sampling distance encountered in remote sensing from satellites.

The Center for Multiscale Plasma Dynamics, Final Report

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

Gombosi, Tamas I.

The University of Michigan participated in the joint UCLA/Maryland fusion science center focused on plasma physics problems for which the traditional separation of the dynamics into microscale and macroscale processes breaks down. These processes involve large scale flows and magnetic fields tightly coupled to the small scale, kinetic dynamics of turbulence, particle acceleration and energy cascade. The interaction between these vastly disparate scales controls the evolution of the system. The enormous range of temporal and spatial scales associated with these problems renders direct simulation intractable even in computations that use the largest existing parallel computers. Our efforts focused on twomore » main problems: the development of Hall MHD solvers on solution adaptive grids and the development of solution adaptive grids using generalized coordinates so that the proper geometry of inertial confinement can be taken into account and efficient refinement strategies can be obtained.« less

Comparison of monoenergetic photon organ dose rate coefficients for stylized and voxel phantoms submerged in air

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

Bellamy, Michael B.; Hiller, Mauritius M.; Dewji, Shaheen A.

As part of a broader effort to calculate effective dose rate coefficients for external exposure to photons and electrons emitted by radionuclides distributed in air, soil or water, age-specific stylized phantoms have been employed to determine dose coefficients relating dose rate to organs and tissues in the body. In this article, dose rate coefficients computed using the International Commission on Radiological Protection reference adult male voxel phantom are compared with values computed using the Oak Ridge National Laboratory adult male stylized phantom in an air submersion exposure geometry. Monte Carlo calculations for both phantoms were performed for monoenergetic source photonsmore » in the range of 30 keV to 5 MeV. Furthermore, these calculations largely result in differences under 10 % for photon energies above 50 keV, and it can be expected that both models show comparable results for the environmental sources of radionuclides.« less

LAMMPS strong scaling performance optimization on Blue Gene/Q

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

Coffman, Paul; Jiang, Wei; Romero, Nichols A.

2014-11-12

LAMMPS "Large-scale Atomic/Molecular Massively Parallel Simulator" is an open-source molecular dynamics package from Sandia National Laboratories. Significant performance improvements in strong-scaling and time-to-solution for this application on IBM's Blue Gene/Q have been achieved through computational optimizations of the OpenMP versions of the short-range Lennard-Jones term of the CHARMM force field and the long-range Coulombic interaction implemented with the PPPM (particle-particle-particle mesh) algorithm, enhanced by runtime parameter settings controlling thread utilization. Additionally, MPI communication performance improvements were made to the PPPM calculation by re-engineering the parallel 3D FFT to use MPICH collectives instead of point-to-point. Performance testing was done using anmore » 8.4-million atom simulation scaling up to 16 racks on the Mira system at Argonne Leadership Computing Facility (ALCF). Speedups resulting from this effort were in some cases over 2x.« less

A modified Finite Element-Transfer Matrix for control design of space structures

NASA Technical Reports Server (NTRS)

Tan, T.-M.; Yousuff, A.; Bahar, L. Y.; Konstandinidis, M.

1990-01-01

The Finite Element-Transfer Matrix (FETM) method was developed for reducing the computational efforts involved in structural analysis. While being widely used by structural analysts, this method does, however, have certain limitations, particularly when used for the control design of large flexible structures. In this paper, a new formulation based on the FETM method is presented. The new method effectively overcomes the limitations in the original FETM method, and also allows an easy construction of reduced models that are tailored for the control design. Other advantages of this new method include the ability to extract open loop frequencies and mode shapes with less computation, and simplification of the design procedures for output feedback, constrained compensation, and decentralized control. The development of this new method and the procedures for generating reduced models using this method are described in detail and the role of the reduced models in control design is discussed through an illustrative example.

A parallel graded-mesh FDTD algorithm for human-antenna interaction problems.

PubMed

Catarinucci, Luca; Tarricone, Luciano

2009-01-01

The finite difference time domain method (FDTD) is frequently used for the numerical solution of a wide variety of electromagnetic (EM) problems and, among them, those concerning human exposure to EM fields. In many practical cases related to the assessment of occupational EM exposure, large simulation domains are modeled and high space resolution adopted, so that strong memory and central processing unit power requirements have to be satisfied. To better afford the computational effort, the use of parallel computing is a winning approach; alternatively, subgridding techniques are often implemented. However, the simultaneous use of subgridding schemes and parallel algorithms is very new. In this paper, an easy-to-implement and highly-efficient parallel graded-mesh (GM) FDTD scheme is proposed and applied to human-antenna interaction problems, demonstrating its appropriateness in dealing with complex occupational tasks and showing its capability to guarantee the advantages of a traditional subgridding technique without affecting the parallel FDTD performance.

Data preservation at the Fermilab Tevatron

NASA Astrophysics Data System (ADS)

Boyd, J.; Herner, K.; Jayatilaka, B.; Roser, R.; Sakumoto, W.

2015-12-01

The Fermilab Tevatron collider's data-taking run ended in September 2011, yielding a dataset with rich scientific potential. The CDF and DO experiments each have nearly 9 PB of collider and simulated data stored on tape. A large computing infrastructure consisting of tape storage, disk cache, and distributed grid computing for physics analysis with the Tevatron data is present at Fermilab. The Fermilab Run II data preservation project intends to keep this analysis capability sustained through the year 2020 or beyond. To achieve this, we are implementing a system that utilizes virtualization, automated validation, and migration to new standards in both software and data storage technology as well as leveraging resources available from currently-running experiments at Fermilab. These efforts will provide useful lessons in ensuring long-term data access for numerous experiments throughout high-energy physics, and provide a roadmap for high-quality scientific output for years to come.

An Overview of Spray Modeling With OpenNCC and its Application to Emissions Predictions of a LDI Combustor at High Pressure

NASA Technical Reports Server (NTRS)

Raju, M. S.

2016-01-01

The open national combustion code (Open- NCC) is developed with the aim of advancing the current multi-dimensional computational tools used in the design of advanced technology combustors. In this paper we provide an overview of the spray module, LSPRAY-V, developed as a part of this effort. The spray solver is mainly designed to predict the flow, thermal, and transport properties of a rapidly evaporating multi-component liquid spray. The modeling approach is applicable over a wide-range of evaporating conditions (normal, superheat, and supercritical). The modeling approach is based on several well-established atomization, vaporization, and wall/droplet impingement models. It facilitates large-scale combustor computations through the use of massively parallel computers with the ability to perform the computations on either structured & unstructured grids. The spray module has a multi-liquid and multi-injector capability, and can be used in the calculation of both steady and unsteady computations. We conclude the paper by providing the results for a reacting spray generated by a single injector element with 600 axially swept swirler vanes. It is a configuration based on the next-generation lean-direct injection (LDI) combustor concept. The results include comparisons for both combustor exit temperature and EINOX at three different fuel/air ratios.

34 CFR 403.185 - How does the Secretary compute maintenance of effort in the event of a waiver?

Code of Federal Regulations, 2010 CFR

2010-07-01

... VOCATIONAL AND APPLIED TECHNOLOGY EDUCATION PROGRAM What Financial Conditions Must Be Met by a State? § 403... 34 Education 3 2010-07-01 2010-07-01 false How does the Secretary compute maintenance of effort in the event of a waiver? 403.185 Section 403.185 Education Regulations of the Offices of the Department...

Rapid and accurate species tree estimation for phylogeographic investigations using replicated subsampling.

PubMed

Hird, Sarah; Kubatko, Laura; Carstens, Bryan

2010-11-01

We describe a method for estimating species trees that relies on replicated subsampling of large data matrices. One application of this method is phylogeographic research, which has long depended on large datasets that sample intensively from the geographic range of the focal species; these datasets allow systematicists to identify cryptic diversity and understand how contemporary and historical landscape forces influence genetic diversity. However, analyzing any large dataset can be computationally difficult, particularly when newly developed methods for species tree estimation are used. Here we explore the use of replicated subsampling, a potential solution to the problem posed by large datasets, with both a simulation study and an empirical analysis. In the simulations, we sample different numbers of alleles and loci, estimate species trees using STEM, and compare the estimated to the actual species tree. Our results indicate that subsampling three alleles per species for eight loci nearly always results in an accurate species tree topology, even in cases where the species tree was characterized by extremely rapid divergence. Even more modest subsampling effort, for example one allele per species and two loci, was more likely than not (>50%) to identify the correct species tree topology, indicating that in nearly all cases, computing the majority-rule consensus tree from replicated subsampling provides a good estimate of topology. These results were supported by estimating the correct species tree topology and reasonable branch lengths for an empirical 10-locus great ape dataset. Copyright © 2010 Elsevier Inc. All rights reserved.

Fast-SG: an alignment-free algorithm for hybrid assembly.

PubMed

Di Genova, Alex; Ruz, Gonzalo A; Sagot, Marie-France; Maass, Alejandro

2018-05-01

Long-read sequencing technologies are the ultimate solution for genome repeats, allowing near reference-level reconstructions of large genomes. However, long-read de novo assembly pipelines are computationally intense and require a considerable amount of coverage, thereby hindering their broad application to the assembly of large genomes. Alternatively, hybrid assembly methods that combine short- and long-read sequencing technologies can reduce the time and cost required to produce de novo assemblies of large genomes. Here, we propose a new method, called Fast-SG, that uses a new ultrafast alignment-free algorithm specifically designed for constructing a scaffolding graph using light-weight data structures. Fast-SG can construct the graph from either short or long reads. This allows the reuse of efficient algorithms designed for short-read data and permits the definition of novel modular hybrid assembly pipelines. Using comprehensive standard datasets and benchmarks, we show how Fast-SG outperforms the state-of-the-art short-read aligners when building the scaffoldinggraph and can be used to extract linking information from either raw or error-corrected long reads. We also show how a hybrid assembly approach using Fast-SG with shallow long-read coverage (5X) and moderate computational resources can produce long-range and accurate reconstructions of the genomes of Arabidopsis thaliana (Ler-0) and human (NA12878). Fast-SG opens a door to achieve accurate hybrid long-range reconstructions of large genomes with low effort, high portability, and low cost.

Computational Fluid Dynamics Technology for Hypersonic Applications

NASA Technical Reports Server (NTRS)

Gnoffo, Peter A.

2003-01-01

Several current challenges in computational fluid dynamics and aerothermodynamics for hypersonic vehicle applications are discussed. Example simulations are presented from code validation and code benchmarking efforts to illustrate capabilities and limitations. Opportunities to advance the state-of-art in algorithms, grid generation and adaptation, and code validation are identified. Highlights of diverse efforts to address these challenges are then discussed. One such effort to re-engineer and synthesize the existing analysis capability in LAURA, VULCAN, and FUN3D will provide context for these discussions. The critical (and evolving) role of agile software engineering practice in the capability enhancement process is also noted.

NASA,FAA,ONERA Swept-Wing Icing and Aerodynamics: Summary of Research and Current Status

NASA Technical Reports Server (NTRS)

Broeren, Andy

2015-01-01

NASA, FAA, ONERA, and other partner organizations have embarked on a significant, collaborative research effort to address the technical challenges associated with icing on large scale, three-dimensional swept wings. These are extremely complex phenomena important to the design, certification and safe operation of small and large transport aircraft. There is increasing demand to balance trade-offs in aircraft efficiency, cost and noise that tend to compete directly with allowable performance degradations over an increasing range of icing conditions. Computational fluid dynamics codes have reached a level of maturity that they are being proposed by manufacturers for use in certification of aircraft for flight in icing. However, sufficient high-quality data to evaluate their performance on iced swept wings are not currently available in the public domain and significant knowledge gaps remain.

Theoretical models of Kapton heating in solar array geometries

NASA Technical Reports Server (NTRS)

Morton, Thomas L.

1992-01-01

In an effort to understand pyrolysis of Kapton in solar arrays, a computational heat transfer program was developed. This model allows for the different materials and widely divergent length scales of the problem. The present status of the calculation indicates that thin copper traces surrounded by Kapton and carrying large currents can show large temperature increases, but the other configurations seen on solar arrays have adequate heat sinks to prevent substantial heating of the Kapton. Electron currents from the ambient plasma can also contribute to heating of thin traces. Since Kapton is stable at temperatures as high as 600 C, this indicates that it should be suitable for solar array applications. There are indications that the adhesive sued in solar arrays may be a strong contributor to the pyrolysis problem seen in solar array vacuum chamber tests.

NASA/FAA general aviation crash dynamics program - An update

NASA Technical Reports Server (NTRS)

Hayduk, R. J.; Thomson, R. G.; Carden, H. D.

1979-01-01

Work in progress in the NASA/FAA General Aviation Crash Dynamics Program for the development of technology for increased crash-worthiness and occupant survivability of general aviation aircraft is presented. Full-scale crash testing facilities and procedures are outlined, and a chronological summary of full-scale tests conducted and planned is presented. The Plastic and Large Deflection Analysis of Nonlinear Structures and Modified Seat Occupant Model for Light Aircraft computer programs which form part of the effort to predict nonlinear geometric and material behavior of sheet-stringer aircraft structures subjected to large deformations are described, and excellent agreement between simulations and experiments is noted. The development of structural concepts to attenuate the load transmitted to the passenger through the seats and subfloor structure is discussed, and an apparatus built to test emergency locator transmitters in a realistic environment is presented.

Long-term Preservation of Data Analysis Capabilities

NASA Astrophysics Data System (ADS)

Gabriel, C.; Arviset, C.; Ibarra, A.; Pollock, A.

2015-09-01

While the long-term preservation of scientific data obtained by large astrophysics missions is ensured through science archives, the issue of data analysis software preservation has hardly been addressed. Efforts by large data centres have contributed so far to maintain some instrument or mission-specific data reduction packages on top of high-level general purpose data analysis software. However, it is always difficult to keep software alive without support and maintenance once the active phase of a mission is over. This is especially difficult in the budgetary model followed by space agencies. We discuss the importance of extending the lifetime of dedicated data analysis packages and review diverse strategies under development at ESA using new paradigms such as Virtual Machines, Cloud Computing, and Software as a Service for making possible full availability of data analysis and calibration software for decades at minimal cost.

Equal Time for Women.

ERIC Educational Resources Information Center

Kolata, Gina

1984-01-01

Examines social influences which discourage women from pursuing studies in computer science, including monopoly of computer time by boys at the high school level, sexual harassment in college, movies, and computer games. Describes some initial efforts to encourage females of all ages to study computer science. (JM)

Mapping Fishing Effort through AIS Data

PubMed Central

Natale, Fabrizio; Gibin, Maurizio; Alessandrini, Alfredo; Vespe, Michele; Paulrud, Anton

2015-01-01

Several research initiatives have been undertaken to map fishing effort at high spatial resolution using the Vessel Monitoring System (VMS). An alternative to the VMS is represented by the Automatic Identification System (AIS), which in the EU became compulsory in May 2014 for all fishing vessels of length above 15 meters. The aim of this paper is to assess the uptake of the AIS in the EU fishing fleet and the feasibility of producing a map of fishing effort with high spatial and temporal resolution at European scale. After analysing a large AIS dataset for the period January-August 2014 and covering most of the EU waters, we show that AIS was adopted by around 75% of EU fishing vessels above 15 meters of length. Using the Swedish fleet as a case study, we developed a method to identify fishing activity based on the analysis of individual vessels’ speed profiles and produce a high resolution map of fishing effort based on AIS data. The method was validated using detailed logbook data and proved to be sufficiently accurate and computationally efficient to identify fishing grounds and effort in the case of trawlers, which represent the largest portion of the EU fishing fleet above 15 meters of length. Issues still to be addressed before extending the exercise to the entire EU fleet are the assessment of coverage levels of the AIS data for all EU waters and the identification of fishing activity in the case of vessels other than trawlers. PMID:26098430

Mapping Fishing Effort through AIS Data.

PubMed

Natale, Fabrizio; Gibin, Maurizio; Alessandrini, Alfredo; Vespe, Michele; Paulrud, Anton

2015-01-01

Several research initiatives have been undertaken to map fishing effort at high spatial resolution using the Vessel Monitoring System (VMS). An alternative to the VMS is represented by the Automatic Identification System (AIS), which in the EU became compulsory in May 2014 for all fishing vessels of length above 15 meters. The aim of this paper is to assess the uptake of the AIS in the EU fishing fleet and the feasibility of producing a map of fishing effort with high spatial and temporal resolution at European scale. After analysing a large AIS dataset for the period January-August 2014 and covering most of the EU waters, we show that AIS was adopted by around 75% of EU fishing vessels above 15 meters of length. Using the Swedish fleet as a case study, we developed a method to identify fishing activity based on the analysis of individual vessels' speed profiles and produce a high resolution map of fishing effort based on AIS data. The method was validated using detailed logbook data and proved to be sufficiently accurate and computationally efficient to identify fishing grounds and effort in the case of trawlers, which represent the largest portion of the EU fishing fleet above 15 meters of length. Issues still to be addressed before extending the exercise to the entire EU fleet are the assessment of coverage levels of the AIS data for all EU waters and the identification of fishing activity in the case of vessels other than trawlers.

A Pythonic Approach for Computational Geosciences and Geo-Data Processing

NASA Astrophysics Data System (ADS)

Morra, G.; Yuen, D. A.; Lee, S. M.

2016-12-01

Computational methods and data analysis play a constantly increasing role in Earth Sciences however students and professionals need to climb a steep learning curve before reaching a sufficient level that allows them to run effective models. Furthermore the recent arrival and new powerful machine learning tools such as Torch and Tensor Flow has opened new possibilities but also created a new realm of complications related to the completely different technology employed. We present here a series of examples entirely written in Python, a language that combines the simplicity of Matlab with the power and speed of compiled languages such as C, and apply them to a wide range of geological processes such as porous media flow, multiphase fluid-dynamics, creeping flow and many-faults interaction. We also explore ways in which machine learning can be employed in combination with numerical modelling. From immediately interpreting a large number of modeling results to optimizing a set of modeling parameters to obtain a desired optimal simulation. We show that by using Python undergraduate and graduate can learn advanced numerical technologies with a minimum dedicated effort, which in turn encourages them to develop more numerical tools and quickly progress in their computational abilities. We also show how Python allows combining modeling with machine learning as pieces of LEGO, therefore simplifying the transition towards a new kind of scientific geo-modelling. The conclusion is that Python is an ideal tool to create an infrastructure for geosciences that allows users to quickly develop tools, reuse techniques and encourage collaborative efforts to interpret and integrate geo-data in profound new ways.

Activation of the cannabinoid system in the nucleus accumbens affects effort-based decision making.

PubMed

Fatahi, Zahra; Haghparast, Abbas

2018-02-01

Effort-based decision making addresses how we make an action choice based on an integration of action and goal values. The nucleus accumbens (NAc) is implicated in allowing an animal to overcome effort constraints to obtain greater benefits, and it has been previously shown that cannabis derivatives may affect such processes. Therefore, in this study, we intend to evaluate the involvement of the cannabinoid system in the entire NAc on effort-based decision making. Rats were trained in a T-maze cost-benefit decision making the task in which they could choose either to climb a barrier to obtain a large reward in one arm or run into the other arm without a barrier to obtaining a small reward. Following training, the animals were bilaterally implanted with guide cannulae in the NAc. On test day, rats received cannabinoid agonist (Win 55,212-2; 2, 10 and 50μM) and/or antagonist (AM251; 45μM), afterward percentage of large reward choice and latency of reward attainment were investigated. Results revealed that the administration of cannabinoid agonist led to decrease of large reward choice percentage such that the animals preferred to receive a small reward with low effort instead of receiving a large reward with high effort. The administration of antagonist solely did not affect effort-based decision making, but did attenuate the Win 55,212-2-induced impairments in effort allocation. In agonist-treated animals, the latency of reward collection increased. Moreover, when the effort was equated on both arms, the animals returned to choosing large reward showing that obtained results were not caused by spatial memory impairment. Our finding suggested that activation of the cannabinoid system in the NAc impaired effort-based decision making and led to rats were less willing to invest the physical effort to gain large reward. Copyright © 2017 Elsevier Inc. All rights reserved.

Understanding non-radiative recombination processes of the optoelectronic materials from first principles

NASA Astrophysics Data System (ADS)

Shu, Yinan

The annual potential of the solar energy hit on the Earth is several times larger than the total energy consumption in the world. This huge amount of energy source makes it appealing as an alternative to conventional fuels. Due to the problems, for example, global warming, fossil fuel shortage, etc. arising from utilizing the conventional fuels, a tremendous amount of efforts have been applied toward the understanding and developing cost effective optoelectrical devices in the past decades. These efforts have pushed the efficiency of optoelectrical devices, say solar cells, increases from 0% to 46% as reported until 2015. All these facts indicate the significance of the optoelectrical devices not only regarding protecting our planet but also a large potential market. Empirical experience from experiment has played a key role in optimization of optoelectrical devices, however, a deeper understanding of the detailed electron-by-electron, atom-by-atom physical processes when material upon excitation is the key to gain a new sight into the field. It is also useful in developing the next generation of solar materials. Thanks to the advances in computer hardware, new algorithms, and methodologies developed in computational chemistry and physics in the past decades, we are now able to 1). model the real size materials, e.g. nanoparticles, to locate important geometries on the potential energy surfaces(PESs); 2). investigate excited state dynamics of the cluster models to mimic the real systems; 3). screen large amount of possible candidates to be optimized toward certain properties, so to help in the experiment design. In this thesis, I will discuss the efforts we have been doing during the past several years, especially in terms of understanding the non-radiative decay process of silicon nanoparticles with oxygen defects using ab initio nonadiabatic molecular dynamics as well as the accurate, efficient multireference electronic structure theories we have developed to fulfill our purpose. The new paradigm we have proposed in understanding the nonradiative recombination mechanisms is also applied to other systems, like water splitting catalyst. Besides in gaining a deeper understanding of the mechanism, we applied an evolutionary algorithm to optimize promising candidates towards specific properties, for example, organic light emitting diodes (OLED).

Development and verification of local/global analysis techniques for laminated composites

NASA Technical Reports Server (NTRS)

Griffin, O. Hayden, Jr.

1989-01-01

Analysis and design methods for laminated composite materials have been the subject of considerable research over the past 20 years, and are currently well developed. In performing the detailed three-dimensional analyses which are often required in proximity to discontinuities, however, analysts often encounter difficulties due to large models. Even with the current availability of powerful computers, models which are too large to run, either from a resource or time standpoint, are often required. There are several approaches which can permit such analyses, including substructuring, use of superelements or transition elements, and the global/local approach. This effort is based on the so-called zoom technique to global/local analysis, where a global analysis is run, with the results of that analysis applied to a smaller region as boundary conditions, in as many iterations as is required to attain an analysis of the desired region. Before beginning the global/local analyses, it was necessary to evaluate the accuracy of the three-dimensional elements currently implemented in the Computational Structural Mechanics (CSM) Testbed. It was also desired to install, using the Experimental Element Capability, a number of displacement formulation elements which have well known behavior when used for analysis of laminated composites.

Combining density functional theory calculations, supercomputing, and data-driven methods to design new materials (Conference Presentation)

NASA Astrophysics Data System (ADS)

Jain, Anubhav

2017-04-01

Density functional theory (DFT) simulations solve for the electronic structure of materials starting from the Schrödinger equation. Many case studies have now demonstrated that researchers can often use DFT to design new compounds in the computer (e.g., for batteries, catalysts, and hydrogen storage) before synthesis and characterization in the lab. In this talk, I will focus on how DFT calculations can be executed on large supercomputing resources in order to generate very large data sets on new materials for functional applications. First, I will briefly describe the Materials Project, an effort at LBNL that has virtually characterized over 60,000 materials using DFT and has shared the results with over 17,000 registered users. Next, I will talk about how such data can help discover new materials, describing how preliminary computational screening led to the identification and confirmation of a new family of bulk AMX2 thermoelectric compounds with measured zT reaching 0.8. I will outline future plans for how such data-driven methods can be used to better understand the factors that control thermoelectric behavior, e.g., for the rational design of electronic band structures, in ways that are different from conventional approaches.

Parametric Study of Decay of Homogeneous Isotropic Turbulence Using Large Eddy Simulation

NASA Technical Reports Server (NTRS)

Swanson, R. C.; Rumsey, Christopher L.; Rubinstein, Robert; Balakumar, Ponnampalam; Zang, Thomas A.

2012-01-01

Numerical simulations of decaying homogeneous isotropic turbulence are performed with both low-order and high-order spatial discretization schemes. The turbulent Mach and Reynolds numbers for the simulations are 0.2 and 250, respectively. For the low-order schemes we use either second-order central or third-order upwind biased differencing. For higher order approximations we apply weighted essentially non-oscillatory (WENO) schemes, both with linear and nonlinear weights. There are two objectives in this preliminary effort to investigate possible schemes for large eddy simulation (LES). One is to explore the capability of a widely used low-order computational fluid dynamics (CFD) code to perform LES computations. The other is to determine the effect of higher order accuracy (fifth, seventh, and ninth order) achieved with high-order upwind biased WENO-based schemes. Turbulence statistics, such as kinetic energy, dissipation, and skewness, along with the energy spectra from simulations of the decaying turbulence problem are used to assess and compare the various numerical schemes. In addition, results from the best performing schemes are compared with those from a spectral scheme. The effects of grid density, ranging from 32 cubed to 192 cubed, on the computations are also examined. The fifth-order WENO-based scheme is found to be too dissipative, especially on the coarser grids. However, with the seventh-order and ninth-order WENO-based schemes we observe a significant improvement in accuracy relative to the lower order LES schemes, as revealed by the computed peak in the energy dissipation and by the energy spectrum.

Blast2GO goes grid: developing a grid-enabled prototype for functional genomics analysis.

PubMed

Aparicio, G; Götz, S; Conesa, A; Segrelles, D; Blanquer, I; García, J M; Hernandez, V; Robles, M; Talon, M

2006-01-01

The vast amount in complexity of data generated in Genomic Research implies that new dedicated and powerful computational tools need to be developed to meet their analysis requirements. Blast2GO (B2G) is a bioinformatics tool for Gene Ontology-based DNA or protein sequence annotation and function-based data mining. The application has been developed with the aim of affering an easy-to-use tool for functional genomics research. Typical B2G users are middle size genomics labs carrying out sequencing, ETS and microarray projects, handling datasets up to several thousand sequences. In the current version of B2G. The power and analytical potential of both annotation and function data-mining is somehow restricted to the computational power behind each particular installation. In order to be able to offer the possibility of an enhanced computational capacity within this bioinformatics application, a Grid component is being developed. A prototype has been conceived for the particular problem of speeding up the Blast searches to obtain fast results for large datasets. Many efforts have been done in the literature concerning the speeding up of Blast searches, but few of them deal with the use of large heterogeneous production Grid Infrastructures. These are the infrastructures that could reach the largest number of resources and the best load balancing for data access. The Grid Service under development will analyse requests based on the number of sequences, splitting them accordingly to the available resources. Lower-level computation will be performed through MPIBLAST. The software architecture is based on the WSRF standard.

Genome-Wide Analysis of Gene-Gene and Gene-Environment Interactions Using Closed-Form Wald Tests.

PubMed

Yu, Zhaoxia; Demetriou, Michael; Gillen, Daniel L

2015-09-01

Despite the successful discovery of hundreds of variants for complex human traits using genome-wide association studies, the degree to which genes and environmental risk factors jointly affect disease risk is largely unknown. One obstacle toward this goal is that the computational effort required for testing gene-gene and gene-environment interactions is enormous. As a result, numerous computationally efficient tests were recently proposed. However, the validity of these methods often relies on unrealistic assumptions such as additive main effects, main effects at only one variable, no linkage disequilibrium between the two single-nucleotide polymorphisms (SNPs) in a pair or gene-environment independence. Here, we derive closed-form and consistent estimates for interaction parameters and propose to use Wald tests for testing interactions. The Wald tests are asymptotically equivalent to the likelihood ratio tests (LRTs), largely considered to be the gold standard tests but generally too computationally demanding for genome-wide interaction analysis. Simulation studies show that the proposed Wald tests have very similar performances with the LRTs but are much more computationally efficient. Applying the proposed tests to a genome-wide study of multiple sclerosis, we identify interactions within the major histocompatibility complex region. In this application, we find that (1) focusing on pairs where both SNPs are marginally significant leads to more significant interactions when compared to focusing on pairs where at least one SNP is marginally significant; and (2) parsimonious parameterization of interaction effects might decrease, rather than increase, statistical power. © 2015 WILEY PERIODICALS, INC.

An improved multilevel Monte Carlo method for estimating probability distribution functions in stochastic oil reservoir simulations

DOE PAGES

Lu, Dan; Zhang, Guannan; Webster, Clayton G.; ...

2016-12-30

In this paper, we develop an improved multilevel Monte Carlo (MLMC) method for estimating cumulative distribution functions (CDFs) of a quantity of interest, coming from numerical approximation of large-scale stochastic subsurface simulations. Compared with Monte Carlo (MC) methods, that require a significantly large number of high-fidelity model executions to achieve a prescribed accuracy when computing statistical expectations, MLMC methods were originally proposed to significantly reduce the computational cost with the use of multifidelity approximations. The improved performance of the MLMC methods depends strongly on the decay of the variance of the integrand as the level increases. However, the main challengemore » in estimating CDFs is that the integrand is a discontinuous indicator function whose variance decays slowly. To address this difficult task, we approximate the integrand using a smoothing function that accelerates the decay of the variance. In addition, we design a novel a posteriori optimization strategy to calibrate the smoothing function, so as to balance the computational gain and the approximation error. The combined proposed techniques are integrated into a very general and practical algorithm that can be applied to a wide range of subsurface problems for high-dimensional uncertainty quantification, such as a fine-grid oil reservoir model considered in this effort. The numerical results reveal that with the use of the calibrated smoothing function, the improved MLMC technique significantly reduces the computational complexity compared to the standard MC approach. Finally, we discuss several factors that affect the performance of the MLMC method and provide guidance for effective and efficient usage in practice.« less

Combining Computational and Social Effort for Collaborative Problem Solving

PubMed Central

Wagy, Mark D.; Bongard, Josh C.

2015-01-01

Rather than replacing human labor, there is growing evidence that networked computers create opportunities for collaborations of people and algorithms to solve problems beyond either of them. In this study, we demonstrate the conditions under which such synergy can arise. We show that, for a design task, three elements are sufficient: humans apply intuitions to the problem, algorithms automatically determine and report back on the quality of designs, and humans observe and innovate on others’ designs to focus creative and computational effort on good designs. This study suggests how such collaborations should be composed for other domains, as well as how social and computational dynamics mutually influence one another during collaborative problem solving. PMID:26544199

Large-Scale Optimization for Bayesian Inference in Complex Systems

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

Willcox, Karen; Marzouk, Youssef

2013-11-12

The SAGUARO (Scalable Algorithms for Groundwater Uncertainty Analysis and Robust Optimization) Project focused on the development of scalable numerical algorithms for large-scale Bayesian inversion in complex systems that capitalize on advances in large-scale simulation-based optimization and inversion methods. The project was a collaborative effort among MIT, the University of Texas at Austin, Georgia Institute of Technology, and Sandia National Laboratories. The research was directed in three complementary areas: efficient approximations of the Hessian operator, reductions in complexity of forward simulations via stochastic spectral approximations and model reduction, and employing large-scale optimization concepts to accelerate sampling. The MIT--Sandia component of themore » SAGUARO Project addressed the intractability of conventional sampling methods for large-scale statistical inverse problems by devising reduced-order models that are faithful to the full-order model over a wide range of parameter values; sampling then employs the reduced model rather than the full model, resulting in very large computational savings. Results indicate little effect on the computed posterior distribution. On the other hand, in the Texas--Georgia Tech component of the project, we retain the full-order model, but exploit inverse problem structure (adjoint-based gradients and partial Hessian information of the parameter-to-observation map) to implicitly extract lower dimensional information on the posterior distribution; this greatly speeds up sampling methods, so that fewer sampling points are needed. We can think of these two approaches as ``reduce then sample'' and ``sample then reduce.'' In fact, these two approaches are complementary, and can be used in conjunction with each other. Moreover, they both exploit deterministic inverse problem structure, in the form of adjoint-based gradient and Hessian information of the underlying parameter-to-observation map, to achieve their speedups.« less

Final Report: Large-Scale Optimization for Bayesian Inference in Complex Systems

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

Ghattas, Omar

2013-10-15

The SAGUARO (Scalable Algorithms for Groundwater Uncertainty Analysis and Robust Optimiza- tion) Project focuses on the development of scalable numerical algorithms for large-scale Bayesian inversion in complex systems that capitalize on advances in large-scale simulation-based optimiza- tion and inversion methods. Our research is directed in three complementary areas: efficient approximations of the Hessian operator, reductions in complexity of forward simulations via stochastic spectral approximations and model reduction, and employing large-scale optimization concepts to accelerate sampling. Our efforts are integrated in the context of a challenging testbed problem that considers subsurface reacting flow and transport. The MIT component of the SAGUAROmore » Project addresses the intractability of conventional sampling methods for large-scale statistical inverse problems by devising reduced-order models that are faithful to the full-order model over a wide range of parameter values; sampling then employs the reduced model rather than the full model, resulting in very large computational savings. Results indicate little effect on the computed posterior distribution. On the other hand, in the Texas-Georgia Tech component of the project, we retain the full-order model, but exploit inverse problem structure (adjoint-based gradients and partial Hessian information of the parameter-to- observation map) to implicitly extract lower dimensional information on the posterior distribution; this greatly speeds up sampling methods, so that fewer sampling points are needed. We can think of these two approaches as "reduce then sample" and "sample then reduce." In fact, these two approaches are complementary, and can be used in conjunction with each other. Moreover, they both exploit deterministic inverse problem structure, in the form of adjoint-based gradient and Hessian information of the underlying parameter-to-observation map, to achieve their speedups.« less

Gigaflop performance on a CRAY-2: Multitasking a computational fluid dynamics application

NASA Technical Reports Server (NTRS)

Tennille, Geoffrey M.; Overman, Andrea L.; Lambiotte, Jules J.; Streett, Craig L.

1991-01-01

The methodology is described for converting a large, long-running applications code that executed on a single processor of a CRAY-2 supercomputer to a version that executed efficiently on multiple processors. Although the conversion of every application is different, a discussion of the types of modification used to achieve gigaflop performance is included to assist others in the parallelization of applications for CRAY computers, especially those that were developed for other computers. An existing application, from the discipline of computational fluid dynamics, that had utilized over 2000 hrs of CPU time on CRAY-2 during the previous year was chosen as a test case to study the effectiveness of multitasking on a CRAY-2. The nature of dominant calculations within the application indicated that a sustained computational rate of 1 billion floating-point operations per second, or 1 gigaflop, might be achieved. The code was first analyzed and modified for optimal performance on a single processor in a batch environment. After optimal performance on a single CPU was achieved, the code was modified to use multiple processors in a dedicated environment. The results of these two efforts were merged into a single code that had a sustained computational rate of over 1 gigaflop on a CRAY-2. Timings and analysis of performance are given for both single- and multiple-processor runs.

Animals and the 3Rs in toxicology research and testing: The way forward.

PubMed

Stokes, W S

2015-12-01

Despite efforts to eliminate the use of animals in testing and the availability of many accepted alternative methods, animals are still widely used for toxicological research and testing. While research using in vitro and computational models has dramatically increased in recent years, such efforts have not yet measurably impacted animal use for regulatory testing and are not likely to do so for many years or even decades. Until regulatory authorities have accepted test methods that can totally replace animals and these are fully implemented, large numbers of animals will continue to be used and many will continue to experience significant pain and distress. In order to positively impact the welfare of these animals, accepted alternatives must be implemented, and efforts must be directed at eliminating pain and distress and reducing animal numbers. Animal pain and distress can be reduced by earlier predictive humane endpoints, pain-relieving medications, and supportive clinical care, while sequential testing and routine use of integrated testing and decision strategies can reduce animal numbers. Applying advances in science and technology to the development of scientifically sound alternative testing models and strategies can improve animal welfare and further reduce and replace animal use. © The Author(s) 2015.

Finite Element Models for Electron Beam Freeform Fabrication Process

NASA Technical Reports Server (NTRS)

Chandra, Umesh

2012-01-01

Electron beam freeform fabrication (EBF3) is a member of an emerging class of direct manufacturing processes known as solid freeform fabrication (SFF); another member of the class is the laser deposition process. Successful application of the EBF3 process requires precise control of a number of process parameters such as the EB power, speed, and metal feed rate in order to ensure thermal management; good fusion between the substrate and the first layer and between successive layers; minimize part distortion and residual stresses; and control the microstructure of the finished product. This is the only effort thus far that has addressed computer simulation of the EBF3 process. The models developed in this effort can assist in reducing the number of trials in the laboratory or on the shop floor while making high-quality parts. With some modifications, their use can be further extended to the simulation of laser, TIG (tungsten inert gas), and other deposition processes. A solid mechanics-based finite element code, ABAQUS, was chosen as the primary engine in developing these models whereas a computational fluid dynamics (CFD) code, Fluent, was used in a support role. Several innovative concepts were developed, some of which are highlighted below. These concepts were implemented in a number of new computer models either in the form of stand-alone programs or as user subroutines for ABAQUS and Fluent codes. A database of thermo-physical, mechanical, fluid, and metallurgical properties of stainless steel 304 was developed. Computing models for Gaussian and raster modes of the electron beam heat input were developed. Also, new schemes were devised to account for the heat sink effect during the deposition process. These innovations, and others, lead to improved models for thermal management and prediction of transient/residual stresses and distortions. Two approaches for the prediction of microstructure were pursued. The first was an empirical approach involving the computation of thermal gradient, solidification rate, and velocity (G,R,V) coupled with the use of a solidification map that should be known a priori. The second approach relies completely on computer simulation. For this purpose a criterion for the prediction of morphology was proposed, which was combined with three alternative models for the prediction of microstructure; one based on solidification kinetics, the second on phase diagram, and the third on differential scanning calorimetry data. The last was found to be the simplest and the most versatile; it can be used with multicomponent alloys and rapid solidification without any additional difficulty. For the purpose of (limited) experimental validation, finite element models developed in this effort were applied to three different shapes made of stainless steel 304 material, designed expressly for this effort with an increasing level of complexity. These finite element models require large computation time, especially when applied to deposits with multiple adjacent beads and layers. This problem can be overcome, to some extent, by the use of fast, multi-core computers. Also, due to their numerical nature coupled with the fact that solid mechanics- based models are being used to represent the material behavior in liquid and vapor phases as well, the models have some inherent approximations that become more pronounced when dealing with multi-bead and multi-layer deposits.

Eric Bonnema | NREL

Science.gov Websites

contributes to the research efforts for commercial buildings. This effort is dedicated to studying the , commercial sector whole-building energy simulation, scientific computing, and software configuration and

Computational Cosmology at the Bleeding Edge

NASA Astrophysics Data System (ADS)

Habib, Salman

2013-04-01

Large-area sky surveys are providing a wealth of cosmological information to address the mysteries of dark energy and dark matter. Observational probes based on tracking the formation of cosmic structure are essential to this effort, and rely crucially on N-body simulations that solve the Vlasov-Poisson equation in an expanding Universe. As statistical errors from survey observations continue to shrink, and cosmological probes increase in number and complexity, simulations are entering a new regime in their use as tools for scientific inference. Changes in supercomputer architectures provide another rationale for developing new parallel simulation and analysis capabilities that can scale to computational concurrency levels measured in the millions to billions. In this talk I will outline the motivations behind the development of the HACC (Hardware/Hybrid Accelerated Cosmology Code) extreme-scale cosmological simulation framework and describe its essential features. By exploiting a novel algorithmic structure that allows flexible tuning across diverse computer architectures, including accelerated and many-core systems, HACC has attained a performance of 14 PFlops on the IBM BG/Q Sequoia system at 69% of peak, using more than 1.5 million cores.

3-D parallel program for numerical calculation of gas dynamics problems with heat conductivity on distributed memory computational systems (CS)

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

Sofronov, I.D.; Voronin, B.L.; Butnev, O.I.

1997-12-31

The aim of the work performed is to develop a 3D parallel program for numerical calculation of gas dynamics problem with heat conductivity on distributed memory computational systems (CS), satisfying the condition of numerical result independence from the number of processors involved. Two basically different approaches to the structure of massive parallel computations have been developed. The first approach uses the 3D data matrix decomposition reconstructed at temporal cycle and is a development of parallelization algorithms for multiprocessor CS with shareable memory. The second approach is based on using a 3D data matrix decomposition not reconstructed during a temporal cycle.more » The program was developed on 8-processor CS MP-3 made in VNIIEF and was adapted to a massive parallel CS Meiko-2 in LLNL by joint efforts of VNIIEF and LLNL staffs. A large number of numerical experiments has been carried out with different number of processors up to 256 and the efficiency of parallelization has been evaluated in dependence on processor number and their parameters.« less

CO2 capture in amine solutions: modelling and simulations with non-empirical methods

NASA Astrophysics Data System (ADS)

Andreoni, Wanda; Pietrucci, Fabio

2016-12-01

Absorption in aqueous amine solutions is the most advanced technology for the capture of CO2, although suffering from drawbacks that do not allow exploitation on large scale. The search for optimum solvents has been pursued with empirical methods and has also motivated a number of computational approaches over the last decade. However, a deeper level of understanding of the relevant chemical reactions in solution is required so as to contribute to this effort. We present here a brief critical overview of the most recent applications of computer simulations using ab initio methods. Comparison of their outcome shows a strong dependence on the structural models employed to represent the molecular systems in solution and on the strategy used to simulate the reactions. In particular, the results of very recent ab initio molecular dynamics augmented with metadynamics are summarized, showing the crucial role of water, which has been so far strongly underestimated both in the calculations and in the interpretation of experimental data. Indications are given for advances in computational approaches that are necessary if meant to contribute to the rational design of new solvents.

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.

Using Neural Networks to Improve the Performance of Radiative Transfer Modeling Used for Geometry Dependent LER Calculations

NASA Astrophysics Data System (ADS)

Fasnacht, Z.; Qin, W.; Haffner, D. P.; Loyola, D. G.; Joiner, J.; Krotkov, N. A.; Vasilkov, A. P.; Spurr, R. J. D.

2017-12-01

In order to estimate surface reflectance used in trace gas retrieval algorithms, radiative transfer models (RTM) such as the Vector Linearized Discrete Ordinate Radiative Transfer Model (VLIDORT) can be used to simulate the top of the atmosphere (TOA) radiances with advanced models of surface properties. With large volumes of satellite data, these model simulations can become computationally expensive. Look up table interpolation can improve the computational cost of the calculations, but the non-linear nature of the radiances requires a dense node structure if interpolation errors are to be minimized. In order to reduce our computational effort and improve the performance of look-up tables, neural networks can be trained to predict these radiances. We investigate the impact of using look-up table interpolation versus a neural network trained using the smart sampling technique, and show that neural networks can speed up calculations and reduce errors while using significantly less memory and RTM calls. In future work we will implement a neural network in operational processing to meet growing demands for reflectance modeling in support of high spatial resolution satellite missions.