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3rd International Conference on Supercomputing, ICS 1989

作者： Succi, S. Higuera, F. Szelényi, F. IBM European Center for Scientific and Engineering Computing Via Giorgione 159 I-Roma00147 Italy School of Aeronautics Univ. Politecnica de Madrid P.za Cardenal Cisneros 3 Madrid28040 Spain University of Innsbruck Innrain 52 Innsbruck6020 Austria

ISBN: (纸本)0897913094

We illustrate the basic features of the Lattice Boltzmann Equation (LBE), a new finite-difference scheme that arises from the microdynamics of the Frisch-Hasslacher-Pomeau cellular automaton once, instead of tracking the individual history of each particle, one only solves for the mean values of the particle populations living in the lattice. Details on the actual coding of the LBE scheme are presented and discussed along with performance data pertaining to the vector and parallel implementation on the ibm 3090/600 vector multiprocessor. Finally, two applications in the field of two and three-dimensional hydrodynamics are briefly illustrated. © 1989 ACM.

关键词： Finite difference method

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Large-scale first-principles molecular dynamics simulations on the BlueGene/L platform using the Qbox code 05

Large-scale first-principles molecular dynamics simulations ...

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ACM/IEEE 2005 Supercomputing Conference, SC'05

作者： Gygi, François Yates, Robert K. Lorenz, Juergen Draeger, Erik W. Franchetti, Franz Ueberhuber, Christoph W. Sexton, James C. De Supinski, Bronis R. Kral, Stefan Gunnels, John A. Center for Applied Scientific Computing Lawrence Livermore National Laboratory Livermore CA 94551 Center for Applied Scientific Computing Lawrence Livermore National Laboratory Livermore CA 94550 Institute of Analysis and Scientific Computing Vienna University of Technology Wiedner Hauptstrasse 8 A-1040 Vienna Austria Department of Electrical and Computer Engineering Carnegie Mellon University 5000 Forbes Ave. Pittsburgh PA 15213 IBM T.J. Watson Research Center Yorktown Heights NY 10598

ISBN: (纸本)1595930612

We demonstrate that the Qbox code supports unprecedented large-scale First-Principles Molecular Dynamics (FPMD) applications on the BlueGene/L supercomputer. Qbox is an FPMD implementation specifically designed for large-scale parallel platforms such as BlueGene/L. Strong scaling tests for a Materials Science application show an 86% scaling efficiency between 1024 and 32,768 CPUs. Measurements of performance by means of hardware counters show that 36% of the peak FPU performance can be attained. © 2005 IEEE.

关键词： Natural sciences computing

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Ab initio calculation of protonation and lithiation energy of acetamidoxime

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Journal of Molecular Structure: THEOCHEM 1992年第C期254卷 473-480页

作者： Ramusino, M.Cotta Manna, G.La Tomagnini, O. Istituto Superiore di Sanitá Laboratorio di Chimica del Farmaco Viale Regina Elena 299 -00161 RomeItaly Italy Gruppo di Chimica Teorica Dipartimento di Chimica Fisica Università Via Archirafi 20 -90123 PalermoItaly Italy IBM European Center for Scientific and Engineering Computing Via Giorgione 159 -00147 RomeItaly Italy

The interaction energy of acetamidoxime in its two tautomeric forms (the amino-oxime and the imino-hydroxylamino forms) with the H+ and Li+ cations was evaluated with self-consistent-field molecular-orbital (SCF MO) c...

The interaction energy of acetamidoxime in its two tautomeric forms (the amino-oxime and the imino-hydroxylamino forms) with the H⁺ and Li⁺ cations was evaluated with self-consistent-field molecular-orbital (SCF MO) calculations at the 3-21G and 6-31G^** levels, after full geometry optimization of the resulting complexes. Particular attention was given to the evaluation by means of the counterpoise method of the basis-set-superposition error which affects the calculation of the interaction energy. © 1992.

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Hot electron dynamics Monte Carlo simulation in heterostructure semiconductor devices 17

Hot electron dynamics Monte Carlo simulation in heterostruct...

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17th european Solid State Device Research Conference, ESSDERC 1987

作者： Antonelli, Francesco Lugli, Paolo IBM European Center for Scientific and Computing Via del Giorgione 159 Rome00147 Italy Dipartimento di Fisica Università di Modena Via Campi 213/A Modena41100 Italy Honeywell Bull Italia Via A. Danoli 2 Firenze Italy

ISBN: (纸本)0444704779

This paper reports on a Monte Carlo simulation of the hot electron transport phenomenon in an heterostructure semiconductor device. Two different electron populations have been simulated: the hot electrons injected via a tunneling mechanism into the base, and the thermal electrons arising from the high doping density of the ballistic device. Electron-electron scattering and plasmon-electron scattering have been introduced into the physical model which includes also electron degeneration and quantum reflections at the collector barrier. The simulation has been compared with the experimental results obtained from the THETA device at 4.2K. © 1987 Elsevier.

关键词： Hot electrons

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Large-scale electronic structure calculations of high-Z metals on the BlueGene/L platform

Large-scale electronic structure calculations of high-Z meta...

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2006 ACM/IEEE Conference on Supercomputing, SC'06

作者： Gygi, Francois Draeger, Erik W. Schulz, Martin De Supinski, Bronis R. Gunnels, John A. Austel, Vernon Sexton, James C. Franchetti, Franz Kral, Stefan Ueberhuber, Christoph W. Lorenz, Juergen Department of Applied Science University of California Davis Davis CA 95616 Center for Applied Scientific Computing Lawrence Livermore National Laboratory Livermore CA 94551 IBM Thomas J. Watson Research Center Yorktown Heights NY 10598 Department of Electrical and Computer Engineering Carnegie Mellon University Pittsburgh PA 15213 Institute of Analysis and Scientific Computing Vienna University of Technology Vienna Austria

ISBN: (纸本)0769527000

First-principles simulations of high-Z metallic systems using the Qbox code on the BlueGene/L supercomputer demonstrate unprecedented performance and scaling for a quantum simulation code. Specifically designed to take advantage of massively-parallel systems like BlueGene/L, Qbox demonstrates excellent parallel efficiency and peak performance. A sustained peak performance of 207.3 TFlop/s was measured on 65,536 nodes, corresponding to 56.5% of the theoretical full machine peak using all 128k CPUs. © 2006 IEEE.

关键词： Electronic structure

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Hot Electron Dynamics Monte Carlo Simulation in Heterostructure Semiconductor Devices

Hot Electron Dynamics Monte Carlo Simulation in Heterostruct...

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european Conference on Solid-State Device Research (ESSDERC)

作者： Francesco Antonelli Paolo Lugli IBM European Center For Scientific and Computing Rome Italy Dipartimento di Fisica Università di Modena e Reggio Emila Modena Italy

关键词： Electrons Semiconductor devices Gallium arsenide Computational modeling Tunneling Particle scattering HEMTs Phonons High performance computing Optical scattering

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The Finite Volume Formulation Of the Lattice Boltzmann Equation

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Transport Theory and Statistical Physics 1994年第1-3期23卷 163-171页

作者： Succi, Sauro Nannelli, Francesca IBM European Center for Scientific and Engineering Computing Viale Oceano Pacifico 171 1–-00144 Rome Italy Department of Mathematics University of Florence Florence Vide Morgagni 67A 50134 Italy

Numerical simulations of two-dimensional flows past a thin plate arc presented using a finite-volume formulation of the Lattice Boltzmann equation. © 1994, Taylor & Francis Group, LLC. All rights reserved.

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Numerical experiments on modon stability to topographic perturbations

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The Physics of Fluids 1988年第9期31卷 2562-2566页

作者： G. F. Carnevale M. Briscolini R. Purini G. K. Vallis Scripps Institution of Oceanography La Jolla California 92093 IBM European Center for Scientific and Engineering Computing Via Giorgione 159 00147 Rome Italy Istituto di Fisica dell’Atmosfera‐Consiglio Nazionale delle Ricerche P.le L. Sturzo 31 00144 Rome Italy

A summary of a numerical study of the stability of modons to topographic perturbation is presented. Previous studies have suggested a monotonic relationship between the horizontal scale of the perturbation and the amplitude needed to destroy a modon—as the scale of the perturbation increases the strength needed for destruction decreases. The results presented here show that this relationship does not hold for scales larger than the modon radius. For large‐scale perturbations, the strength needed for destruction again increases. The modon is most stable to perturbations of horizontal scale either much larger or much smaller than the modon radius. Stability graphs are presented for three types of perturbations; ridges, hills, and irregular terrain.

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The role of initial conditions in flow stability with an application to modons

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The Physics of Fluids 1988年第9期31卷 2567-2572页

作者： G. F. Carnevale G. K. Vallis R. Purini M. Briscolini Scripps Institution of Oceanography La Jolla California 92093 Istituto di Fisica dell’Atmosfera–Consiglio Nazionale delle Ricerche P.le L. Sturzo 31 I‐00144 Roma Italy IBM European Center for Scientific Computing Via Giorgione 129 I‐00147 Roma Italy

Lyapunov stability arguments may be used to show that an otherwise unstable flow can be stabilized by restriction of the class of possible perturbations. It is shown that, in general, such a restriction applied only to the initial perturbation does not imply stability for dynamics on the entire phase space nor does it necessarily imply a delay of the onset of instability. As a result, proofs of linear stability based on a restriction of the initial perturbation actually are not valid. In particular, certain criteria for the stability of modons given by Pierini [Dyn. Atmos. Oceans 9, 273 (1985)] and Swaters [Phys. Fluids 29, 1419 (1986)] and synthesized by Flierl [Annu. Rev. Fluid Mech. 19, 493 (1987)] do not, in fact, ensure stability. A model is used to demonstrate that these stability criteria do not preclude instantaneous onset of linear instability. The model also demonstrates that, although conservation of energy and enstrophy implies that the transfer of energy in an instability must be to scales both larger and smaller than the modon scale, the principal direction of transfer remains undetermined.

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A proposal to OpenMP for addressing the CPU oversubscription challenge

Lecture Notes in Computer Science (including subseries Lectu...

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Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) 2016年 9903 LNCS卷 187-202页

作者： Yan, Yonghong Hammond, Jeff R. Liao, Chunhua Eichenberger, Alexandre E. Department of Computer Science and Engineering Oakland University Rochester United States Parallel Computing Lab Intel Corp. Santa Clara United States Center for Applied Scientific Computing Lawrence Livermore National Laboratory Livermore United States Thomas J. Watson Research Center IBM Yorktown Heights United States OpenMP Interoperability Language Subcommittee Houston United States

ISBN: (纸本)9783319455495

OpenMP has become a successful programming model for developing multi-threaded applications. However, there are still some challenges in terms of OpenMP’s interoperability within itself and with other parallel programming APIs. In this paper, we explore typical use cases that expose OpenMP’s interoperability challenges and report our proposed solutions for addressing the resource oversubscription issue as the efforts by the OpenMP Interoperability language subcommittee. The solutions include OpenMP runtime routines for changing the wait policies, which include ACTIVE(SPIN BUSY or SPIN PAUSE), PASSIVE (SPIN YIELD or SUSPEND), of idling threads for improved resource management, and routines for supporting contributing OpenMP threads to other thread libraries or tasks. Our initial implementations are being done by extending two OpenMP runtime libraries, Intel OpenMP (IOMP) and GNU OpenMP (GOMP). The evaluation results demonstrate the effectiveness of the proposed approach to address the CPU oversubscription challenge and detailed analysis provide heuristics for selecting an optimal wait policy according to the oversubscription ratios. © Springer International Publishing Switzerland 2016.

关键词： Interoperability

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