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Direct quantum mechanical simulations of shocked energetic materials supporting future force insensitive munitions requirements

Direct quantum mechanical simulations of shocked energetic m...

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Department of Defense - hpcmp users group conference 2007;high performance computing modernization program: A Bridge to Future Defense, dod hpcmp ugc

作者： Mattson, William Romero, Nichols A. Rice, Betsy M. Fischer, James Aberdeen Proving Ground MD United States High Performance Technologies Inc. Aberdeen MD United States

ISBN: (纸本)0769530885

Quantum mechanical calculations based on density functional theory (DFT) are used to study dynamic behavior of shocked polymeric nitrogen, a novel energetic material. We report results on system sizes in excess of 3,000 atoms. Such calculations on system sizes within the 1,000 atom range remain problematic using standard implementations of DFT. We evaluate the feasibility of using several available DFT codes for this work through comparison of scalability and resource requirements. In this study, we utilize a recently developed highly-scalable localized orbital DFT code, CP2K, designed to treat large systems. Scaling and performance benchmarks of the CP2K on several Department of Defense (dod) high performance computing (HPC) computers are presented for a variety of system sizes and shapes. Additionally, we report preliminary calculations on the conventional explosive nitromethane. In those calculations in excess of 3,500, atoms are treated. © 2007 IEEE.

关键词： Density functional theory

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A GPU-enhanced cluster for accelerated FMS

A GPU-enhanced cluster for accelerated FMS

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Department of Defense - hpcmp users group conference 2007;high performance computing modernization program: A Bridge to Future Defense, dod hpcmp ugc

作者： Davis, Dan M. Lucas, Robert F. Wagenbreth, Gene Tran, John J. Moore, James R. Information Sciences Institute University of Southern California Marina del Rey CA United States

ISBN: (纸本)0769530885

The Forces Modeling and Simulation (FMS) community has often been hampered by constraints in computing: not enough resolution, not enough entities, not enough behavioral variants. high performance computing can ameliorate those constraints. The use of Linux Clusters is one path to higher performance;the use of Graphics Processing Units (GPU) as accelerators is another. Merging the two paths holds even more promise. The high performance computing modernization program (hpcmp) accepted a successful proposal for a new 512 CPU (1,024 core), GPU-enhanced Linux Cluster for the Joint Forces Command's Joint Experimentation Directorate (J9). The basic concepts underlying the use of GPUs as accelerators for intelligent agent, entity-level simulations are laid out. The simulation needs of J9, the direction from hpcmp and the careful analysis of the intersection of these are explicitly discussed. The configuration of the cluster is addressed and the assumptions that led to the conclusion that GPUs could increase performance by a factor of two are offered. Issues, problems and solutions will all be reported objectively, as guides to the FMS community and as confirmation or rejection of early assumptions. Early characterization runs of a single CPU with GPU-enhanced extensions are reported. © 2007 IEEE.

关键词： program processors

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Multi-scale predictability of high-impact weather in the battlespace environment

Multi-scale predictability of high-impact weather in the bat...

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Department of Defense - hpcmp users group conference 2007;high performance computing modernization program: A Bridge to Future Defense, dod hpcmp ugc

作者： Doyle, James Reynolds, Carolyn McLay, Justin Holt, Teddy Teixeira, Joao Bishop, Craig Monterey CA United States

ISBN: (纸本)0769530885

Objectives of our study include: i) examination of the predictability of regional-scale weather phenomenon that have a high impact on military missions, ii) exploration of new methods to initialize ensembles for global and mesoscale atmospheric models, and iii) diagnosis of mohourdel error and uncertainty, and inclusion in ensemble design. For the global ensembles, the Ensemble Transform initial perturbation method is superior to the current operational method, and work is underway to determine the exact configuration that will be transitioned to operations. On the mesoscale, we have developed and tested a new mesoscale ensemble forecast system using the atmospheric portion of the Coupled Ocean/Atmosphere Mesoscale Prediction System (COAMPS) that is targeted for operational implementation as part of the Joint Ensemble Forecast System. We also have performed ultra high-resolution simulations of airflow over complex terrain to explore aviation turbulence hazards. © 2007 IEEE.

关键词： Perturbation techniques

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Web-based high performance remote visualization

Web-based high performance remote visualization

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Department of Defense - hpcmp users group conference 2007;high performance computing modernization program: A Bridge to Future Defense, dod hpcmp ugc

作者： Vickery, Rhonda J. Martin, Joel Fowler, James E. Moorhead, Robert Dandass, Yogi Atkison, Travis Cedilnik, Andy Adams, Paul Clarke, Jerry Mississippi State University Mississippi State MS United States Kitware Inc. Clifton Park NY United States Vicksburg MS United States Aberdeen Proving Ground MD United States

ISBN: (纸本)0769530885

This work describes a web browser-based remote visualization capability for large datasets. We discuss recent enhancements including access to databases and remote resources, as well as the addition of two image compression algorithms and their effect on performance. Results indicate that the existing SeQuential Unified-channel Image Run Transmission (SQUIRT) image compression algorithm performs best for large bandwidth situations while the new binary set splitting with k-d trees (BISK) algorithm works better than the previous JPEG compression scheme. The results from a study on encryption effects on the data stream show that encryption does not add a significant amount of overhead. © 2007 IEEE.

关键词： Cryptography

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Powering and motion predictions of high Speed Sea Lift (HSSL) ships

Powering and motion predictions of High Speed Sea Lift (HSSL...

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Department of Defense - hpcmp users group conference 2007;high performance computing modernization program: A Bridge to Future Defense, dod hpcmp ugc

作者： Gorski, Joseph Miller, Ronald Carrica, Pablo Kandasamy, Mani Stern, Fred West Bethesda MD United States University of Iowa IIHR - Hydroscience and Engineering Iowa City IA United States

ISBN: (纸本)0769530885

high Speed Sea Lift (HSSL) is an important area of interest for the US Navy. Computational tools are needed to predict the hydrodynamics of these configurations for their proper design and analysis in many areas including: resistance and powering, motions and habitability, loads in service and maneuverability. In particular, computational approaches requiring a minimum of empiricism are desired as there is a limited experimental database available for these ship concepts. To achieve this, efforts are underway to apply high-end unsteady Reynolds-Averaged Navier-Stokes (URANS) computations to these configurations in nearly all aspects relevant to their hydrodynamics analysis and design. The present effort concentrates on ship operations and the use of controllers for maneuvering and powering. Results are demonstrated for a 30 degree change of heading for a destroyer as well as a waterjet equipped HSSL concept accelerating from rest to the self propulsion point for a given speed. These predictions are computationally intensive and thus require high performance computing resources, but they are paving the way for a computational capability to aid in the design and analysis for a new generation of naval ships. © 2007 IEEE.

关键词： Hydrodynamics

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Department of Defense - Proceedings of the hpcmp users group conference 2007;high performance computing modernization program: A Bridge to Futu

Department of Defense - Proceedings of the HPCMP Users Group...

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Department of Defense - hpcmp users group conference 2007;high performance computing modernization program: A Bridge to Future Defense, dod hpcmp ugc

ISBN: (纸本)0769530885

The proceedings contain 73 papers. The topics discussed include: a computational study of detonation of propagation in PBX-9404 using CTH and LASmerf codes breaching of triple-brick walls numerical simulations statistical fatigue and residual strength analysis of new/aging aircraft structure applied computational fluid dynamics in support of aircraft/store compatibility and weapons integration 2007 edition computations of a maneuvering unmanned combat air vehicle using a high-order overset grid method high resolution simulation of full aircraft control at flight Reynolds numbers Lattice Boltzmann algorithms for fluid turbulence time-accurate calculations of free-flight aerodynamics of maneuvering projectiles active flow control of low-pressure turbine separation and combustion chamber fluid dynamics and hypergolic gel propellant chemistry simulations for selectable thrust rocket engines.

关键词： Flight simulators

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The SIP high productivity toolset for parameter sweeps and monte carlo runs

The SIP high productivity toolset for parameter sweeps and m...

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Department of Defense - hpcmp users group conference 2007;high performance computing modernization program: A Bridge to Future Defense, dod hpcmp ugc

作者： Elton, Bracy Nehrbass, John Ahalt, Stan Gardiner, Judith Humphrey, Laura Ohio Supercomputer Center Columbus OH United States

ISBN: (纸本)0769530885

Many high performance computing tasks take the form of parameter sweeps. The same task is run many times with different sets of input parameters. For example, a researcher may run thousands of radar signature jobs over various azimuth and elevation angles. Keeping track of the status of the overall situation can be daunting and tedious, leading the user to manually track the state of all the jobs. Time that could otherwise be spent on analysis is spent managing the parameter sweep itself. The Signal and Image Processing high Productivity Toolset (SIPHPT) automates much of the parameter sweep management activity. With the user supplying a single configuration (setup) file, the SIPHPT provides utilities to submit jobs, verify proper job setup, and monitor overall status. The SIPHPT creates underlying master scripts to manage the jobs. In the event jobs do not complete successfully, the exact same commands (and setup file) can be used to submit and monitor the jobs again. The master script will only run jobs that have not yet been successful. The SIPHPT thus provides utilities to reduce manual job management activity associated with large parameter sweep jobs, availing users more time to concentrate on analysis. We describe the SIPHPT and provide information on where to find it on Department of Defense (dod) high performance computing (HPC) Aeronautical Systems Center (ASC) and Army Research Laboratory (ARL) Major Shred Resource Center (MSRC) systems. © 2007 IEEE.

关键词： Research laboratories

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Multiscale simulations of high performance capacitors and nanoelectronic devices

Multiscale simulations of high performance capacitors and na...

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Department of Defense - hpcmp users group conference 2007;high performance computing modernization program: A Bridge to Future Defense, dod hpcmp ugc

作者： Bernholc, J. Ranjan, V. Ribeiro, F. Lu, W. Yu, L. Buongiorno Nardelli, M. Center for High Performance Simulation North Carolina State University Raleigh NC United States

ISBN: (纸本)0769530885

Recent advances in theoretical methods combined with the advent of massively-parallel supercomputers allow one to reliably simulate the properties of complex materials and device structures from first principles. We describe applications in two general areas: (i) novel polymer composites for ultrahigh density capacitors, necessary for pulsed power applications, such as electric rail guns, power conditioning, and dense electronic circuitry, and (ii) ballistic electron transport in novel molecule-on-semiconductor structures exhibiting negative differential resistance. The phase diagram of P(VDF-CTFE), which has an usually high energy density, is determined as a function of the electric field. The calculations explain the origin of the observed ultra-high capacitance and suggest a systematic route, not limited to polymers, for obtaining nanostructured materials with high energy density. Turning to molecular electronics, we investigated porphyrins between Si leads, which are candidates for molecular memories and logic. We show that they exhibit tunable negative differential resistance (NDR). In some cases, huge peak-to-valley ratios are obtained, which should result in excellent switching behavior. © 2007 IEEE.

关键词： Electron transport properties

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Lattice Boltzmann algorithms for fluid turbulence

Lattice Boltzmann algorithms for fluid turbulence

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Department of Defense - hpcmp users group conference 2007;high performance computing modernization program: A Bridge to Future Defense, dod hpcmp ugc

作者： Vahala, George Yepez, Jeffrey Soe, Min Vahala, Linda Ziegeler, Sean Department of Physics College of William and Mary Williamsburg VA United States Hanscom Field MA United States Department of Mathematics and Science Rogers State University Claremore OK United States Department of Electrical and Computer Engineering Old Dominion University Norfolk VA United States High Performance Computing Modernization Program Mississippi State University MS United States

ISBN: (纸本)0769530885

Lattice Boltzmann algorihms are a mesoscopic representation of nonlinear continuum physics (like Navier-Stokes, magnetohydrodynamics (MHD), Gross-Pitaevskii equations) which are ideal for parallel supercomputers because they transform the difficult nonlinear convective macroscopic derivatives into purely local moments of distribution functions. The macroscopic nonlinearities are recovered by relaxation distribution functions in the collision operator whose dependence on the macroscopic velocity is algebraically nonlinear and thus purely local. Unlike standard computational fluid dynamics codes, there is no loss in parallelization in handling arbitrary geometric boundaries, e.g., using bounce-back rules from kinetic theory. By encoding detailed balance into the collision operator through the introduction of discrete H-function, the lattice Boltzmann algorithm can be made unconditionally stable for arbitrary high Reynolds numbers. It is shown that this approach is a special case of a quantum lattice Boltzmann algorithm that entangles local qubits through unitary collision operators and which is ideally parallelized on quantum computer architectures. Here we consider turbulence simulations using 2,048 PEs on a 1,6003-spatial grid. A connection is found between the rate of change of enstrophy and the onset of laminar-to-turbulent flows. © 2007 IEEE.

关键词： Magnetohydrodynamics

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high resolution simulation of full aircraft control at flight reynolds numbers

High resolution simulation of full aircraft control at fligh...

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Department of Defense - hpcmp users group conference 2007;high performance computing modernization program: A Bridge to Future Defense, dod hpcmp ugc

作者： Morton, Scott A. McDaniel, David R. Bergeron, Keith Cummings, Russell M. Goertz, Stefan Seidel, Jurgen Forsythe, James R. Squires, Kyle D. Eglin AFB Valparaiso FL United States Colorado Springs CO United States Cobalt Solutions LLC Dayton OH United States Arizona State University Tempe AZ United States

ISBN: (纸本)0769530885

This paper documents interim results of a three year project to develop a computational method for accurately determining static and dynamic stability and control characteristics of fighter and transport aircraft with various store configurations, as well as the aircraft response to pilot input. In this second year of the project computational data is gathered for a rigid F-16C with no control surface movement in forced motion that approximates flight test maneuvers. "Computational maneuvers" designed to efficiently gather three axes of motion data to build a comprehensive reduced order model are also developed. The data is then post-processed to determine the resulting static and dynamic stability characteristics. The main benefits of this effort are: 1) early discovery of complex aerodynamic phenomena that are typically only present in dynamic flight maneuvers and therefore not discovered until flight test, and 2) rapid generation of an accurate aerodynamic database to support aircraft and weapon certification by reducing required flight test hours and complementing current stability and control testing. © 2007 IEEE.

关键词： Fighter aircraft

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