Complex Workflow Management and Integration of Distributed Computing Resources by Science Gateway Portal for Molecular Dynamics Simulations in Materials Science

The "IMP Science Gateway Portal" (http://scigate.imp.kiev.ua) for complex workflow management and integration 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 relaxation in metal 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.Comment: 8 pages, 8 figures; Proc. of Third International Conference "High Performance Computing" HPC-UA 2013 (Ukraine, Kyiv, October 7-11, 2013) (http://hpc-ua.org/hpc-ua-13/proceedings). ISBN 978-966-7690-16-8 (2013

Science Gateway for Distributed Multiscale Course Management in e-Science and e-Learning - Use Case for Study and Investigation of Functionalized Nanomaterials

The current tendency of human learning and teaching is targeted to development and integration of digital technologies (like cloud solutions, mobile technology, learning analytics, big data, augmented reality, natural interaction technologies, etc.). Our Science Gateway (http://scigate.imp.kiev.ua) in collaboration with High Performance Computing Center (http://hpcc.kpi.ua) is aimed on the close cooperation among the main actors in learning and researching world (teachers, students, scientists, supporting personnel, volunteers, etc.) with industry and academia to propose the new frameworks and interoperability requirements for the building blocks of a digital ecosystem for learning (including informal learning) that develops and integrates the current and new tools and systems. It is the portal for management of distributed courses (workflows), tools, resources, and users, which is constructed on the basis of the Liferay framework and gUSE/WS-PGRADE technology. It is based on development of multi-level approach (as to methods/algorithms) for effective study and research through flexible selection and combination of unified modules ("gaming" with modules as with LEGO-bricks). It allows us to provide the flexible and adjustable framework with direct involvement in real-world and scientific use cases motivated by the educational aims of students and real scientific aims in labs.Comment: 6 pages, 4 figures, 2 tables. 38th International Convention on Information and Communication Technology, Electronics and Microelectronics (MIPRO 2015); Distributed Computing, Visualization and Biomedical Engineering (DC VIS) May 25-29, 2015 (Opatija, Croatia