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A. Skjeltum. A Highperformance

Bio: A. Skjeltum. A Highperformance is an academic researcher. The author has contributed to research in topics: Message Passing Interface & Message passing. The author has an hindex of 1, co-authored 1 publications receiving 2065 citations.

Papers
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01 Jan 1996
TL;DR: The MPI Message Passing Interface (MPI) as discussed by the authors is a standard library for message passing that was defined by the MPI Forum, a broadly based group of parallel computer vendors, library writers, and applications specialists.
Abstract: MPI (Message Passing Interface) is a specification for a standard library for message passing that was defined by the MPI Forum, a broadly based group of parallel computer vendors, library writers, and applications specialists. Multiple implementations of MPI have been developed. In this paper, we describe MPICH, unique among existing implementations in its design goal of combining portability with high performance. We document its portability and performance and describe the architecture by which these features are simultaneously achieved. We also discuss the set of tools that accompany the free distribution of MPICH, which constitute the beginnings of a portable parallel programming environment. A project of this scope inevitably imparts lessons about parallel computing, the specification being followed, the current hardware and software environment for parallel computing, and project management; we describe those we have learned. Finally, we discuss future developments for MPICH, including those necessary to accommodate extensions to the MPI Standard now being contemplated by the MPI Forum.

2,065 citations


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Book
23 May 2011
TL;DR: It is argued that the alternating direction method of multipliers is well suited to distributed convex optimization, and in particular to large-scale problems arising in statistics, machine learning, and related areas.
Abstract: Many problems of recent interest in statistics and machine learning can be posed in the framework of convex optimization. Due to the explosion in size and complexity of modern datasets, it is increasingly important to be able to solve problems with a very large number of features or training examples. As a result, both the decentralized collection or storage of these datasets as well as accompanying distributed solution methods are either necessary or at least highly desirable. In this review, we argue that the alternating direction method of multipliers is well suited to distributed convex optimization, and in particular to large-scale problems arising in statistics, machine learning, and related areas. The method was developed in the 1970s, with roots in the 1950s, and is equivalent or closely related to many other algorithms, such as dual decomposition, the method of multipliers, Douglas–Rachford splitting, Spingarn's method of partial inverses, Dykstra's alternating projections, Bregman iterative algorithms for l1 problems, proximal methods, and others. After briefly surveying the theory and history of the algorithm, we discuss applications to a wide variety of statistical and machine learning problems of recent interest, including the lasso, sparse logistic regression, basis pursuit, covariance selection, support vector machines, and many others. We also discuss general distributed optimization, extensions to the nonconvex setting, and efficient implementation, including some details on distributed MPI and Hadoop MapReduce implementations.

17,433 citations

Journal ArticleDOI
TL;DR: The software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s is described, which is a very fast program for molecular dynamics simulation.
Abstract: This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s. The software, written in ANSI C, originates from a parallel hardware project, and is well suited for parallelization on processor clusters. By careful optimization of neighbor searching and of inner loop performance, GROMACS is a very fast program for molecular dynamics simulation. It does not have a force field of its own, but is compatible with GROMOS, OPLS, AMBER, and ENCAD force fields. In addition, it can handle polarizable shell models and flexible constraints. The program is versatile, as force routines can be added by the user, tabulated functions can be specified, and analyses can be easily customized. Nonequilibrium dynamics and free energy determinations are incorporated. Interfaces with popular quantum-chemical packages (MOPAC, GAMES-UK, GAUSSIAN) are provided to perform mixed MM/QM simulations. The package includes about 100 utility and analysis programs. GROMACS is in the public domain and distributed (with source code and documentation) under the GNU General Public License. It is maintained by a group of developers from the Universities of Groningen, Uppsala, and Stockholm, and the Max Planck Institute for Polymer Research in Mainz. Its Web site is http://www.gromacs.org.

13,116 citations

Journal ArticleDOI
01 Jun 1997
TL;DR: The Globus system is intended to achieve a vertically integrated treatment of application, middleware, and net work, an integrated set of higher level services that enable applications to adapt to heteroge neous and dynamically changing metacomputing environ ments.
Abstract: The Globus system is intended to achieve a vertically integrated treatment of application, middleware, and net work. A low-level toolkit provides basic mechanisms such as communication, authentication, network information, and data access. These mechanisms are used to con struct various higher level metacomputing services, such as parallel programming tools and schedulers. The long- term goal is to build an adaptive wide area resource environment AWARE, an integrated set of higher level services that enable applications to adapt to heteroge neous and dynamically changing metacomputing environ ments. Preliminary versions of Globus components were deployed successfully as part of the I-WAY networking experiment.

3,450 citations

01 Jan 1996
TL;DR: The concepts discussed are appropriate for all scalable computing systems and provide many of the data structures and numerical kernels required for the scalable solution of PDEs, offering performance portability.
Abstract: Parallel numerical software based on the message passing model is enormously complicated. This paper introduces a set of techniques to manage the complexity, while maintaining high efficiency and ease of use. The PETSc 2.0 package uses object-oriented programming to conceal the details of the message passing, without concealing the parallelism, in a high-quality set of numerical software libraries. In fact, the programming model used by PETSc is also the most appropriate for NUMA shared-memory machines, since they require the same careful attention to memory hierarchies as do distributed-memory machines. Thus, the concepts discussed are appropriate for all scalable computing systems. The PETSc libraries provide many of the data structures and numerical kernels required for the scalable solution of PDEs, offering performance portability.

1,817 citations

Book ChapterDOI
TL;DR: This chapter gives an introduction to automated nuclear magnetic resonance (NMR) structure calculation with the program CYANA.
Abstract: This chapter gives an introduction to automated nuclear magnetic resonance (NMR) structure calculation with the program CYANA. Given a sufficiently complete list of assigned chemical shifts and one or several lists of cross-peak positions and columns from two-, three-, or four-dimensional nuclear Overhauser effect spectroscopy (NOESY) spectra, the assignment of the NOESY cross-peaks and the three-dimensional structure of the protein in solution can be calculated automatically with CYANA.

1,343 citations