Steering in computational science: mesoscale modelling and simulation

This paper outlines the benefits of computational steering for high performance computing applications. Lattice-Boltzmann mesoscale fluid simulations of binary and ternary amphiphilic fluids in two and three dimensions are used to illustrate the substantial improvements which computational steering offers in terms of resource efficiency and time to discover new physics. We discuss details of our current steering implementations and describe their future outlook with the advent of computational grids.Comment: 40 pages, 11 figures. Accepted for publication in Contemporary Physic

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

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, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.Comment: 36 pages, 5 figures, resubmitted to J.Phys.: Condens. Matte

A meta level to LAG for adaptation language re-use

Recently, a growing body of research targets authoring of content and adaptation strategies for adaptive systems. The driving force behind it is semantics-based reuse: the same adaptation strategy can be used for various domains, and vice versa. E.g., a Java course can be taught via a strategy differentiating between beginner and advanced users, or between visual versus verbal users. Whilst using an Adaptation Language (LAG) to express reusable adaptation strategies, we noticed, however, that: a) the created strategies have common patterns that, themselves, could be reused; b) templates based on these patterns could reduce the designers' work; c) there is a strong preference towards XML-based processing and interfacing. This has lead us to define a new meta-language for the LAG Adaptation Language, facilitating the extraction of common design patterns. This paper provides more insight into the LAG language, as well as describes this meta-language, and shows how introducing it can overcome some redundancy issues

A FUNCTIONAL SKETCH FOR RESOURCES MANAGEMENT IN COLLABORATIVE SYSTEMS FOR BUSINESS

This paper presents a functional design sketch for the resource management module of a highly scalable collaborative system. Small and medium enterprises require such tools in order to benefit from and develop innovative business ideas and technologies. As computing power is a modern increasing demand and no easy and cheap solutions are defined, especially small companies or emerging business projects abide a more accessible alternative. Our work targets to settle a model for how P2P architecture can be used as infrastructure for a collaborative system that delivers resource access services. We are focused on finding a workable collaborative strategy between peers so that the system offers a cheap, trustable and quality service. Thus, in this phase we are not concerned about solutions for a specific type of task to be executed by peers, but only considering CPU power as resource. This work concerns the resource management module as a part of a larger project in which we aim to build a collaborative system for businesses with important resource demandsresource management, p2p, open-systems, service oriented computing, collaborative systems

Ten Quick Tips for Using a Raspberry Pi

Much of biology (and, indeed, all of science) is becoming increasingly computational. We tend to think of this in regards to algorithmic approaches and software tools, as well as increased computing power. There has also been a shift towards slicker, packaged solutions--which mirrors everyday life, from smart phones to smart homes. As a result, it's all too easy to be detached from the fundamental elements that power these changes, and to see solutions as "black boxes". The major goal of this piece is to use the example of the Raspberry Pi--a small, general-purpose computer--as the central component in a highly developed ecosystem that brings together elements like external hardware, sensors and controllers, state-of-the-art programming practices, and basic electronics and physics, all in an approachable and useful way. External devices and inputs are easily connected to the Pi, and it can, in turn, control attached devices very simply. So whether you want to use it to manage laboratory equipment, sample the environment, teach bioinformatics, control your home security or make a model lunar lander, it's all built from the same basic principles. To quote Richard Feynman, "What I cannot create, I do not understand".Comment: 12 pages, 2 figure

The NASA SBIR product catalog

The purpose of this catalog is to assist small business firms in making the community aware of products emerging from their efforts in the Small Business Innovation Research (SBIR) program. It contains descriptions of some products that have advanced into Phase 3 and others that are identified as prospective products. Both lists of products in this catalog are based on information supplied by NASA SBIR contractors in responding to an invitation to be represented in this document. Generally, all products suggested by the small firms were included in order to meet the goals of information exchange for SBIR results. Of the 444 SBIR contractors NASA queried, 137 provided information on 219 products. The catalog presents the product information in the technology areas listed in the table of contents. Within each area, the products are listed in alphabetical order by product name and are given identifying numbers. Also included is an alphabetical listing of the companies that have products described. This listing cross-references the product list and provides information on the business activity of each firm. In addition, there are three indexes: one a list of firms by states, one that lists the products according to NASA Centers that managed the SBIR projects, and one that lists the products by the relevant Technical Topics utilized in NASA's annual program solicitation under which each SBIR project was selected