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Molecular Dynamics Simulations On Parallel Computers
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Book Synopsis Parallel Computing by : Roman Trobec
Download or read book Parallel Computing written by Roman Trobec and published by Springer Science & Business Media. This book was released on 2009-06-18 with total page 531 pages. Available in PDF, EPUB and Kindle. Book excerpt: The use of parallel programming and architectures is essential for simulating and solving problems in modern computational practice. There has been rapid progress in microprocessor architecture, interconnection technology and software devel- ment, which are in?uencing directly the rapid growth of parallel and distributed computing. However, in order to make these bene?ts usable in practice, this dev- opment must be accompanied by progress in the design, analysis and application aspects of parallel algorithms. In particular, new approaches from parallel num- ics are important for solving complex computational problems on parallel and/or distributed systems. The contributions to this book are focused on topics most concerned in the trends of today’s parallel computing. These range from parallel algorithmics, progr- ming, tools, network computing to future parallel computing. Particular attention is paid to parallel numerics: linear algebra, differential equations, numerical integ- tion, number theory and their applications in computer simulations, which together form the kernel of the monograph. We expect that the book will be of interest to scientists working on parallel computing, doctoral students, teachers, engineers and mathematicians dealing with numerical applications and computer simulations of natural phenomena.
Book Synopsis Numerical Simulation in Molecular Dynamics by : Michael Griebel
Download or read book Numerical Simulation in Molecular Dynamics written by Michael Griebel and published by Springer Science & Business Media. This book was released on 2007-08-16 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book details the necessary numerical methods, the theoretical background and foundations and the techniques involved in creating computer particle models, including linked-cell method, SPME-method, tree codes, amd multipol technique. It illustrates modeling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. The text offers step-by-step explanations of numerical simulation, providing illustrative code examples. With the description of the algorithms and the presentation of the results of various simulations from fields such as material science, nanotechnology, biochemistry and astrophysics, the reader of this book will learn how to write programs capable of running successful experiments for molecular dynamics.
Book Synopsis High Performance Computing - HiPC 2007 by : Srinivas Aluru
Download or read book High Performance Computing - HiPC 2007 written by Srinivas Aluru and published by Springer. This book was released on 2008-01-22 with total page 687 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book constitutes the refereed proceedings of the 14th International Conference on High-Performance Computing, HiPC 2007, held in Goa, India, in December 2007. The 53 revised full papers presented together with the abstracts of five keynote talks were carefully reviewed and selected from 253 submissions. The papers are organized in topical sections on a broad range of applications including I/O and FPGAs, and microarchitecture and multiprocessor architecture.
Book Synopsis Molecular Dynamics On Parallel Computers by : Peter Grassberger
Download or read book Molecular Dynamics On Parallel Computers written by Peter Grassberger and published by World Scientific. This book was released on 2000-02-22 with total page 395 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular dynamics is a well-established technique for simulating complex many-particle systems in many areas of physics, chemistry, and astrophysics. The huge computational requirements for simulations of large systems, especially with long-range forces, demand the use of massively parallel computers. Designing efficient algorithms for these problems is a highly non-trivial task.This book contains the invited talks and abstracts presented at a conference by more than 100 researchers from various fields: computer science, solid state physics, high energy physics, polymers, biochemistry, granular materials and astrophysics. Most of the contributions have been written by users of massively parallel computers and deal with practical issues, but there are also contributions tackling more fundamental algorithmic problems.
Book Synopsis Special Purpose Computers by : Berni J. Alder
Download or read book Special Purpose Computers written by Berni J. Alder and published by Academic Press. This book was released on 2014-05-10 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: Special Purpose Computers describes special-purpose computers and compares them to general-purpose computers in terms of speed and cost. Examples of computers that were designed for the efficient solution of long established algorithms are given, including Navier-Stokes hydrodynamic solvers, classical molecular dynamic machines, and Ising model computers. Comprised of seven chapters, this volume begins by documenting the progress of the CalTech Concurrent Computation Program and its evolution from computational high-energy physics to a supercomputer initiative, with emphasis on the lessons learned including computer architecture issues and the trade-offs between in-house and commercial development. The reader is then introduced to the QCD Machine, a special-purpose parallel supercomputer that was designed and built to solve the lattice quantum chromodynamics problem. Subsequent chapters focus on the Geometry-Defining Processors and their application to the solution of partial differential equations; the Navier-Stokes computer; parallel processing using the Loosely Coupled Array of Processors (LCAP) system; and the Delft Ising system processor. The design and implementation of the Delft molecular-dynamics processor are also described. This book will be of interest to computer engineers and designers.
Book Synopsis Understanding Molecular Simulation by : Daan Frenkel
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2001-10-19 with total page 661 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: - Transition path sampling and diffusive barrier crossing to simulaterare events - Dissipative particle dynamic as a course-grained simulation technique - Novel schemes to compute the long-ranged forces - Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations - Multiple-time step algorithms as an alternative for constraints - Defects in solids - The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules - Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
Book Synopsis Some New Directions in Science on Computers by : Gyan Bhanot
Download or read book Some New Directions in Science on Computers written by Gyan Bhanot and published by World Scientific. This book was released on 1997 with total page 336 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computers are used in today's technological world as a powerful tool to simulate many complex phenomena in various fields. This book is an introduction to some of these exciting developments. All the articles are written by experts in their respective fields. Each article teaches by example and the book contains case studies in fields as diverse as physics, biology, fluid dynamics, astrophysics, device modeling and weather simulation. This book should be of interest to a new researcher as an introduction to an exciting arena of computer applications. It should also benefit expert scientists, providing methods that may apply to their own problems or open up new research possibilities with unlimited promise.
Book Synopsis Molecular Dynamics Simulations on Parallel Computers by : Stephen E. DeBolt
Download or read book Molecular Dynamics Simulations on Parallel Computers written by Stephen E. DeBolt and published by . This book was released on 1993 with total page 712 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Parallel Science and Engineering Applications by : Laxmikant V. Kale
Download or read book Parallel Science and Engineering Applications written by Laxmikant V. Kale and published by CRC Press. This book was released on 2016-04-19 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt: Developed in the context of science and engineering applications, with each abstraction motivated by and further honed by specific application needs, Charm++ is a production-quality system that runs on almost all parallel computers available. Parallel Science and Engineering Applications: The Charm++ Approach surveys a diverse and scalable collecti
Book Synopsis Parallel Computing: Fundamentals, Applications and New Directions by : E.H. D'Hollander
Download or read book Parallel Computing: Fundamentals, Applications and New Directions written by E.H. D'Hollander and published by Elsevier. This book was released on 1998-07-22 with total page 765 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume gives an overview of the state-of-the-art with respect to the development of all types of parallel computers and their application to a wide range of problem areas. The international conference on parallel computing ParCo97 (Parallel Computing 97) was held in Bonn, Germany from 19 to 22 September 1997. The first conference in this biannual series was held in 1983 in Berlin. Further conferences were held in Leiden (The Netherlands), London (UK), Grenoble (France) and Gent (Belgium). From the outset the aim with the ParCo (Parallel Computing) conferences was to promote the application of parallel computers to solve real life problems. In the case of ParCo97 a new milestone was reached in that more than half of the papers and posters presented were concerned with application aspects. This fact reflects the coming of age of parallel computing. Some 200 papers were submitted to the Program Committee by authors from all over the world. The final programme consisted of four invited papers, 71 contributed scientific/industrial papers and 45 posters. In addition a panel discussion on Parallel Computing and the Evolution of Cyberspace was held. During and after the conference all final contributions were refereed. Only those papers and posters accepted during this final screening process are included in this volume. The practical emphasis of the conference was accentuated by an industrial exhibition where companies demonstrated the newest developments in parallel processing equipment and software. Speakers from participating companies presented papers in industrial sessions in which new developments in parallel computing were reported.
Book Synopsis Molecular Simulation of Fluids by : Richard J. Sadus
Download or read book Molecular Simulation of Fluids written by Richard J. Sadus and published by Elsevier. This book was released on 2002-05-17 with total page 644 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to examine some of the important aspects of recent progress in the use of molecular simulation for investigating fluids. It encompasses both Monte Carlo and molecular dynamic techniques providing details of theory, algorithms and implementation.
Book Synopsis Computer Simulation in Chemical Physics by : M.P. Allen
Download or read book Computer Simulation in Chemical Physics written by M.P. Allen and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the five years that have elapsed since the field was last summarized there have been a number of remarkable advances which have significantly expanded the scope of the methods. Good examples are the Car--Parrinello method, which allows the study of materials with itinerant electrons; the Gibbs technique for the direct simulation of liquid--vapor phase equilibria; the transfer of scaling concepts from simulations of spin models to more complex systems; and the development of the configurational--biased Monte-Carlo methods for studying dense polymers. The field has also been stimulated by an enormous increase in available computing power and the provision of new software. All these exciting developments, an more, are discussed in an accessible way here, making the book indispensable reading for graduate students and research scientists in both academic and industrial settings.
Book Synopsis Computer Simulation of Liquids by : M. P. Allen
Download or read book Computer Simulation of Liquids written by M. P. Allen and published by Oxford University Press. This book was released on 1989 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.
Book Synopsis Parallel Computing: Software Technology, Algorithms, Architectures & Applications by : Gerhard Joubert
Download or read book Parallel Computing: Software Technology, Algorithms, Architectures & Applications written by Gerhard Joubert and published by Elsevier. This book was released on 2004-09-23 with total page 975 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Parallel Computing series presents the theory and use of of parallel computer systems, including vector, pipeline, array, fifth and future generation computers and neural computers. This volume features original research work, as well as accounts on practical experience with and techniques for the use of parallel computers.
Book Synopsis Computer Simulation Using Particles by : R.W Hockney
Download or read book Computer Simulation Using Particles written by R.W Hockney and published by CRC Press. This book was released on 2021-03-24 with total page 566 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation of systems has become an important tool in scientific research and engineering design, including the simulation of systems through the motion of their constituent particles. Important examples of this are the motion of stars in galaxies, ions in hot gas plasmas, electrons in semiconductor devices, and atoms in solids and liquids. The behavior of the system is studied by programming into the computer a model of the system and then performing experiments with this model. New scientific insight is obtained by observing such computer experiments, often for controlled conditions that are not accessible in the laboratory. Computer Simulation using Particles deals with the simulation of systems by following the motion of their constituent particles. This book provides an introduction to simulation using particles based on the NGP, CIC, and P3M algorithms and the programming principles that assist with the preparations of large simulation programs based on the OLYMPUS methodology. It also includes case study examples in the fields of astrophysics, plasmas, semiconductors, and ionic solids as well as more detailed mathematical treatment of the models, such as their errors, dispersion, and optimization. This resource will help you understand how engineering design can be assisted by the ability to predict performance using the computer model before embarking on costly and time-consuming manufacture.
Book Synopsis Computer Simulation and Computer Algebra by : Dietrich Stauffer
Download or read book Computer Simulation and Computer Algebra written by Dietrich Stauffer and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 148 pages. Available in PDF, EPUB and Kindle. Book excerpt: The chapter on statistical-physics simulations has been enlarged, mainly by a dis cussion of multispin coding techniques for the Ising model (bit-by-bit parallel oper ations). In the chapter about Reduce, some details of the presentation have been cor rected or clarified. The new operator MATEIGEN for the computation of eigenvec tors of matrices is explained. The first chapter and the appendix remain unchanged. Needless to say, the field of computational science is advancing so quickly, for ex ample with the development of parallel, as opposed to vectorized, algorithms, that it will not be too long before a further edition is called for. Cologne, March 1989 The authors Preface to the First Edition Computers play an increasingly important role in many of today's activities, and correspondingly physicists find employment after graduation in computer related jobs, often quite remote from their physics education. The present lectures, on the other hand, emphasize how we can use computers for the purposes of fundamental research in physics. Thus we do not deal with programs designed for newspapers, banks, or travel agencies, i.e., word processing and storage of large amounts of data.
