High Performance FORTRAN

High performance FORTRAN is a set of extensions for FORTRAN 90 designed to allow specification of data parallel algorithms. The programmer annotates the program with distribution directives to specify the desired layout of data. The underlying programming model provides a global name space and a single thread of control. Explicitly parallel constructs allow the expression of fairly controlled forms of parallelism in particular data parallelism. Thus the code is specified in a high level portable manner with no explicit tasking or communication statements. The goal is to allow architecture specific compilers to generate efficient code for a wide variety of architectures including SIMD, MIMD shared and distributed memory machines

HARES: an efficient method for first-principles electronic structure calculations of complex systems

We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which we call HARES (for High-performance-fortran Adaptive grid Real-space Electronic Structure) aims at making the method widely applicable and efficient, using high performance Fortran on parallel architectures. The scaling of various parts of a HARES calculation is analyzed and compared to that of plane-wave based methods. The new developments that lead to enhanced performance, and their parallel implementation, are presented in detail. We illustrate the application of HARES to the study of elemental crystalline solids, molecules and complex crystalline materials, such as blue bronze and zeolites.Comment: 17 two-column pages, including 9 figures, 5 tables. To appear in Computer Physics Communications. Several minor revisions based on feedbac

High Performance Fortran and Possible Extensions to support Conjugate Gradient Algorithms

We evaluate the High-Performance Fortran (HPF) language for the compact expression and efficient implementation of conjugate gradient iterative matrix-solvers on High Performance Computing and Communications(HPCC) platforms. We discuss the use of intrinsic functions, data distribution directives and explicitly parallel constructs to optimize performance by minimizing communications requirements in a portable manner. We focus on implementations using the existing HPF definitions but also discuss issues arising that may influence a revised definition for HPF-2. Some of the codes discussed are available on the World Wide Web at http://www.npac.syr.edu/hpfa/ alongwith other educational and discussion material related to applications in HPF

A Comparison of two Parallelization Strategies for TRACE

In this report we compare two different methods of parallelization of a finite element code describing water flow in soils. The first method uses Domain Decomposition based on a parallel Schwarz algorithm. The second method uses a Data Partitioning approach pursued in High Performance Fortran (HPF). Experiments with the parallel versions were performed on the Paragon XP/S 10 at KFA