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Molecular simulation is an extremely useful, but computationally very expensive tool for studies of chemical and biomolecular systems. Here, we present a new implementation of our molecular simulation toolkit GROMACS whi...

GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules. It provides a rich set of calculation types, preparation and analysis too...

The Web has became an obiquitous resource for distributed computing making it relevant to investigate new ways of providing efficient access to services available at dedicated sites. Efficiency is an ever-increasing dema...

Fast response, storage efficiency, fault tolerance and graceful degradation in face of scarce or spurious inputs make neural networks appropiate tools for Intelligent Computer Systems. But on the other hand, learning alg...

El objetivo de esta tesina es analizar, investigar y desarrollar algoritmos de scheduling para ejecutar eficientemente aplicaciones de procesamiento paralelo sobre arquitecturas multicore y clusters de multicore. Esto im...

Como objetivo inicial de esta tesina se encuentra la investigación de modelos de sincronización para aplicaciones paralelas de alta complejidad computacional sobre cluster de multicores, teniendo en cuenta el auge de e...

The parallel computing model used in this paper, the Collective Computing Model (CCM), is a variant of the well-known Bulk Synchronous Parallel (BSP) model. The synchronicity imposed by the BSP model restricts the set of...

Since the classical molecular dynamics simulator LAMMPS was released as an open source code in 2004, it has become a widely-used tool for particle-based modeling of materials at length scales ranging from atomic to mesos...

Current performance prediction analytical models try to characterize the performance behavior of actual machines through a small set of parameters. Due to different factors, the predicted times suffer substantial deviati...

Parallel computing on networks of workstations are intensively used in some application areas such as linear algebra operations. Topics such as processing as well as communication hardware heterogeneity are considered so...

Processor and network management have a great impact on the performance of Distributed Memory Parallel Computers. Dynamic Process Migration allows load balancing and communication balancing at execution time. Managing th...

Since its introduction in 2001, MrBayes has grown in popularity as a software package for Bayesian phylogenetic inference using Markov chain Monte Carlo (MCMC) methods. With this note, we announce the release of version ...

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD scales to hundreds of processors on high-end parallel platforms, as well as tens of processors on lo...

InfiniBand (IBA) technology was developed to address the performance issues associated with messages movement among Endnodes and computer I/O devices. However, InfiniBand is also widely deployed within high performance c...

A new software suite, called Crystallography & NMR System (CNS), has been developed for macromolecular structure determination by X-ray crystallography or solution nuclear magnetic resonance (NMR) spectroscopy. In contra...

A concept for the optimization of nonlinear functions using particle swarm methodology is introduced. The evolution of several paradigms is outlined, and an implementation of one of the paradigms is discussed. Benchmark ...

Most information in science, engineering and business has been recorded in form of text. This information can be found online in the World-Wide-Web. One of the major tools to support information access are the search eng...

Previous article Next article An Algorithm for Least-Squares Estimation of Nonlinear ParametersDonald W. MarquardtDonald W. Marquardthttps://doi.org/10.1137/0111030PDFPDF PLUSBibTexSections ToolsAdd to favoritesExport Ci...

Preface to the Second Edition. Preface to the First Edition. Acknowledgments for the Second Edition. Acknowledgments for the First Edition. 1. Introduction and Preview. 1.1 Preview of the Book. 2. Entropy, Relative Entro...

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, a...

A new definition of scale-space is suggested, and a class of algorithms used to realize a diffusion process is introduced. The diffusion coefficient is chosen to vary spatially in such a way as to encourage intraregion s...

Materias / palabras clave: mathematical modelling, parallel algorithms, scientific computing, optimization, approximation theory, numerical analysis; Science: Mathematics