OGSA first impressions: a case study re-engineering a scientific applicationwith the open grid services architecture

We present a case study of our experience re-engineeringa scientific application using the Open Grid Services Architecture(OGSA), a new specification for developing Gridapplications using web service technologies such as WSDLand SOAP. During the last decade, UCL?s Chemistry departmenthas developed a computational approach for predictingthe crystal structures of small molecules. However,each search involves running large iterations of computationallyexpensive calculations and currently takes a fewmonths to perform. Making use of early implementationsof the OGSA specification we have wrapped the Fortranbinaries into OGSI-compliant service interfaces to exposethe existing scientific application as a set of loosely coupledweb services. We show how the OGSA implementationfacilitates the distribution of such applications across alarge network, radically improving performance of the systemthrough parallel CPU capacity, coordinated resourcemanagement and automation of the computational process.We discuss the difficulties that we encountered turning Fortranexecutables into OGSA services and delivering a robust,scalable system. One unusual aspect of our approachis the way we transfer input and output data for the Fortrancodes. Instead of employing a file transfer service wetransform the XML encoded data in the SOAP message tonative file format, where possible using XSLT stylesheets.We also discuss a computational workflow service that enablesusers to distribute and manage parts of the computationalprocess across different clusters and administrativedomains. We examine how our experience re-engineeringthe polymorph prediction application led to this approachand to what extent our efforts have succeeded

N-Dimensional Perfect Pipelining

In this paper, we introduce a technique to parallelize nested loops at the fine grain level. It is a generalization of Perfect Pipelining which was developed to parallelize a single-nested loop at the fine grain level. Previous techniques that can parallelize nested loops, e.g. DOACROSS or Wavefront method, mostly belong to the coarse grain approach. We explain our method, contrast it with the coarse grain techniques, and show the benefits of parallelizing nested loops at the fine grain level

Object-oriented implementations of the MPDATA advection equation solver in C++, Python and Fortran

Three object-oriented implementations of a prototype solver of the advection equation are introduced. The presented programs are based on Blitz++ (C++), NumPy (Python), and Fortran's built-in array containers. The solvers include an implementation of the Multidimensional Positive-Definite Advective Transport Algorithm (MPDATA). The introduced codes exemplify how the application of object-oriented programming (OOP) techniques allows to reproduce the mathematical notation used in the literature within the program code. A discussion on the tradeoffs of the programming language choice is presented. The main angles of comparison are code brevity and syntax clarity (and hence maintainability and auditability) as well as performance. In the case of Python, a significant performance gain is observed when switching from the standard interpreter (CPython) to the PyPy implementation of Python. Entire source code of all three implementations is embedded in the text and is licensed under the terms of the GNU GPL license

Beyond XSPEC: Towards Highly Configurable Analysis

We present a quantitative comparison between software features of the defacto standard X-ray spectral analysis tool, XSPEC, and ISIS, the Interactive Spectral Interpretation System. Our emphasis is on customized analysis, with ISIS offered as a strong example of configurable software. While noting that XSPEC has been of immense value to astronomers, and that its scientific core is moderately extensible--most commonly via the inclusion of user contributed "local models"--we identify a series of limitations with its use beyond conventional spectral modeling. We argue that from the viewpoint of the astronomical user, the XSPEC internal structure presents a Black Box Problem, with many of its important features hidden from the top-level interface, thus discouraging user customization. Drawing from examples in custom modeling, numerical analysis, parallel computation, visualization, data management, and automated code generation, we show how a numerically scriptable, modular, and extensible analysis platform such as ISIS facilitates many forms of advanced astrophysical inquiry.Comment: Accepted by PASP, for July 2008 (15 pages

Parallel machine architecture and compiler design facilities

The objective is to provide an integrated simulation environment for studying and evaluating various issues in designing parallel systems, including machine architectures, parallelizing compiler techniques, and parallel algorithms. The status of Delta project (which objective is to provide a facility to allow rapid prototyping of parallelized compilers that can target toward different machine architectures) is summarized. Included are the surveys of the program manipulation tools developed, the environmental software supporting Delta, and the compiler research projects in which Delta has played a role

Transitioning Applications to Semantic Web Services: An Automated Formal Approach

Semantic Web Services have been recognized as a promising technology that exhibits huge commercial potential, and attract significant attention from both industry and the research community. Despite expectations being high, the industrial take-up of Semantic Web Service technologies has been slower than expected. One of the main reasons is that many systems have been developed without considering the potential of the web in integrating services and sharing resources. Without a systematic methodology and proper tool support, the migration from legacy systems to Semantic Web Service-based systems can be a very tedious and expensive process, which carries a definite risk of failure. There is an urgent need to provide strategies which allow the migration of legacy systems to Semantic Web Services platforms, and also tools to support such a strategy. In this paper we propose a methodology for transitioning these applications to Semantic Web Services by taking the advantage of rigorous mathematical methods. Our methodology allows users to migrate their applications to Semantic Web Services platform automatically or semi-automatically

A conceptual model for megaprogramming

Megaprogramming is component-based software engineering and life-cycle management. Magaprogramming and its relationship to other research initiatives (common prototyping system/common prototyping language, domain specific software architectures, and software understanding) are analyzed. The desirable attributes of megaprogramming software components are identified and a software development model and resulting prototype megaprogramming system (library interconnection language extended by annotated Ada) are described