A Hybrid Decomposition Parallel Implementation of the Car-Parrinello Method

We have developed a flexible hybrid decomposition parallel implementation of the first-principles molecular dynamics algorithm of Car and Parrinello. The code allows the problem to be decomposed either spatially, over the electronic orbitals, or any combination of the two. Performance statistics for 32, 64, 128 and 512 Si atom runs on the Touchstone Delta and Intel Paragon parallel supercomputers and comparison with the performance of an optimized code running the smaller systems on the Cray Y-MP and C90 are presented.Comment: Accepted by Computer Physics Communications, latex, 34 pages without figures, 15 figures available in PostScript form via WWW at http://www-theory.chem.washington.edu/~wiggs/hyb_figures.htm

PASSION: Parallel And Scalable Software for Input-Output

We are developing a software system called PASSION: Parallel And Scalable Software for Input-Output which provides software support for high performance parallel I/O. PASSION provides support at the language, compiler, runtime as well as file system level. PASSION provides runtime procedures for parallel access to files (read/write), as well as for out-of-core computations. These routines can either be used together with a compiler to translate out-of-core data parallel programs written in a language like HPF, or used directly by application programmers. A number of optimizations such as Two-Phase Access, Data Sieving, Data Prefetching and Data Reuse have been incorporated in the PASSION Runtime Library for improved performance. PASSION also provides an initial framework for runtime support for out-of-core irregular problems. The goal of the PASSION compiler is to automatically translate out- of-core data parallel programs to node programs for distributed memory machines, with calls to the PASSION Runtime Library. At the language level, PASSION suggests extensions to HPF for out-of-core programs. At the file system level, PASSION provides support for buffering and prefetching data from disks. A portable parallel file system is also being developed as part of this project, which can be used across homogeneous or heterogeneous networks of workstations. PASSION also provides support for integrating data and task parallelism using parallel I/O techniques. We have used PASSION to implement a number of out-of-core applications such as a Laplace\u27s equation solver, 2D FFT, Matrix Multiplication, LU Decomposition, image processing applications as well as unstructured mesh kernels in molecular dynamics and computational fluid dynamics. We are currently in the process of using PASSION in applications in CFD (3D turbulent flows), molecular structure calculations, seismic computations, and earth and space science applications such as Four-Dimensional Data Assimilation. PASSION is currently available on the Intel Paragon, Touchstone Delta and iPSC/860. Efforts are underway to port it to the IBM SP-1 and SP-2 using the Vesta Parallel File System

NASA high performance computing and communications program

The National Aeronautics and Space Administration's HPCC program is part of a new Presidential initiative aimed at producing a 1000-fold increase in supercomputing speed and a 100-fold improvement in available communications capability by 1997. As more advanced technologies are developed under the HPCC program, they will be used to solve NASA's 'Grand Challenge' problems, which include improving the design and simulation of advanced aerospace vehicles, allowing people at remote locations to communicate more effectively and share information, increasing scientist's abilities to model the Earth's climate and forecast global environmental trends, and improving the development of advanced spacecraft. NASA's HPCC program is organized into three projects which are unique to the agency's mission: the Computational Aerosciences (CAS) project, the Earth and Space Sciences (ESS) project, and the Remote Exploration and Experimentation (REE) project. An additional project, the Basic Research and Human Resources (BRHR) project exists to promote long term research in computer science and engineering and to increase the pool of trained personnel in a variety of scientific disciplines. This document presents an overview of the objectives and organization of these projects as well as summaries of individual research and development programs within each project

A sweep algorithm for massively parallel simulation of circuit-switched networks

A new massively parallel algorithm is presented for simulating large asymmetric circuit-switched networks, controlled by a randomized-routing policy that includes trunk-reservation. A single instruction multiple data (SIMD) implementation is described, and corresponding experiments on a 16384 processor MasPar parallel computer are reported. A multiple instruction multiple data (MIMD) implementation is also described, and corresponding experiments on an Intel IPSC/860 parallel computer, using 16 processors, are reported. By exploiting parallelism, our algorithm increases the possible execution rate of such complex simulations by as much as an order of magnitude

Parallelizing Strassen's method for matrix multiplication on distributed-memory MIMD architectures

AbstractWe present a parallel method for matrix multiplication on distributed-memory MIMD architectures based on Strassen's method. Our timing tests, performed on a 56-node Intel Paragon, demonstrate the realization of the potential of the Strassen's method with a complexity of 4.7 M2.807 at the system level rather than the node level at which several earlier works have been focused. The parallel efficiency is nearly perfect when the processor number is the power of 7. The parallelized Strassen's method seems always faster than the traditional matrix multiplication methods whose complexity is 2M3 coupled with the BMR method and the Ring method at the system level. The speed gain depends on matrix order M: 20% for M ≈ 1000 and more than 100% for M ≈ 5000

Review and analysis of dense linear system solver package for distributed memory machines

A dense linear system solver package recently developed at the University of Texas at Austin for distributed memory machine (e.g. Intel Paragon) has been reviewed and analyzed. The package contains about 45 software routines, some written in FORTRAN, and some in C-language, and forms the basis for parallel/distributed solutions of systems of linear equations encountered in many problems of scientific and engineering nature. The package, being studied by the Computer Applications Branch of the Analysis and Computation Division, may provide a significant computational resource for NASA scientists and engineers in parallel/distributed computing. Since the package is new and not well tested or documented, many of its underlying concepts and implementations were unclear; our task was to review, analyze, and critique the package as a step in the process that will enable scientists and engineers to apply it to the solution of their problems. All routines in the package were reviewed and analyzed. Underlying theory or concepts which exist in the form of published papers or technical reports, or memos, were either obtained from the author, or from the scientific literature; and general algorithms, explanations, examples, and critiques have been provided to explain the workings of these programs. Wherever the things were still unclear, communications were made with the developer (author), either by telephone or by electronic mail, to understand the workings of the routines. Whenever possible, tests were made to verify the concepts and logic employed in their implementations. A detailed report is being separately documented to explain the workings of these routines