The "IMP Science Gateway Portal" (http: scigate.imp.kiev.ua) for complex workflow management and inte- gration of distributed computing resources (like clusters, service grids, desktop grids, clouds) is presented. It is created on the basis of WS-PGRADE and gUSE technologies, where WS-PGRADE is designed for science workflow operation and gUSE - for smooth integration of available resources for parallel and distributed computing in various heterogeneous distributed computing infrastructures (DCI). The typical scientific workflow with possible scenarios of its preparation and usage is considered. Several typical science applications (scientific workflows) are considered for molecular dynamics (MD) simulations of complex behavior of various nanostructures (nanoindentation of graphene layers, defect system re- laxation in met al nanocrystals, thermal stability of boron nitride nanotubes, etc.). The advantages and drawbacks of the solution are shortly analyzed in the context of its practical applications for MD simulations in materials science, physics and nanotechnologies with available heterogeneous DCIs.
@cite_18: Performance engineering of parallel and distributed applications is a complex task that iterates through various phases, ranging from modeling and prediction, to performance measurement, experiment ...
@cite_16: Workflows offer a powerful way to describe and deploy applications on grid infrastructures. Many workflow management systems have been proposed but there is still a lack of a system that would allow both a simple description of the dataflow of the application and an efficient execution on a grid platform. In this paper, we study the requirements of such a system, underlining the need for well-defined data composition strategies on the one hand and for a fully parallel execution on the other. As combining those features is not straightforward, we then propose algorithms to do so and we describe the design and implementation of MOTEUR, a workflow engine that fulfills those requirements. Performance results and overhead quantification are shown to evaluate MOTEUR with respect to existing comparable workflow systems on a production grid.
@cite_7: 
@cite_2: Scientific workflow systems have become a necessary tool for many applications, enabling the composition and execution of complex analysis on distributed resources. Today there are many workflow systems, often with overlapping functionality. A key issue for potential users of workflow systems is the need to be able to compare the capabilities of the various available tools. There can be confusion about system functionality and the tools are often selected without a proper functional analysis. In this paper we extract a taxonomy of features from the way scientists make use of existing workflow systems and we illustrate this feature set by providing some examples taken from existing workflow systems. The taxonomy provides end users with a mechanism by which they can assess the suitability of workflow in general and how they might use these features to make an informed choice about which workflow system would be a good choice for their particular application.
Several popular SG technologies are known for development of SG frameworks and instances, for example, WS-PGRADE gUSE DCI-bridge @cite_7 , ASKALON @cite_18 , MOTEUR @cite_16 , etc. They use different enabling components and technologies: web application containers (Tomcat, Glassfish, etc.), portal or web application frameworks (Liferay, Spring, Drupal, etc.), database management systems (MySQL, etc.), workflow management systems @cite_2 . Here the most promising SG framework, namely WS-PGRADE gUSE DCI-bridge bundle (which is an open-source project), is described with emphasize on some examples of its usage in several scientific communities like physics, materials science, nanotechnologies (Fig. ).