IMP Science Gateway: From the Portal to the Hub of Virtual Experimental Labs in Materials Science

Abstract

Science gateway" (SG) ideology means a userfriendly intuitive interface between scientists (or scientific communities) and different software components + various distributed computing infrastructures (DCIs) (like grids, clouds, clusters), where researchers can focus on their scientific goals and less on peculiarities of software/DCI. "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 workflows with possible scenarios of its preparation and usage are presented. Several typical use cases for these 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 user experience is analyzed in the context of its practical applications for MD simulations in materials science, physics and nanotechnologies with available heterogeneous DCIs. In conclusion, the "science gateway" approach -workflow manager (like WS-PGRADE) + DCI resources manager (like gUSE)-gives opportunity to use the SG portal (like "IMP Science Gateway Portal") in a very promising way, namely, as a hub of various virtual experimental labs (different software components + various requirements to resources) in the context of practical MD applications in materials science, physics, and nanotechnologies.

Synergy of volunteer measurements and volunteer computing for effective data collecting, processing, simulating and analyzing on a worldwide scale

“…Additional potential for improvement is related with optimization of the current workflow, for example, on the basis of the Science Gateway ideology. Now it is very promising way for integration and management of tasks, users, and resources [18,19], for example, on the basis of gUSE-WS-PGRADE package [20]. Such porting will allow better integration with embedded sensors and automatic cooperation with them (without manual operations), post-processing, analyzing and mapping results, and effective volunteer community management (job submission, data storage and analysis, forum, etc.)…”

Science gateway for distributed multiscale course management in e-Science and e-Learning — Use case for study and investigation of functionalized nanomaterials

“…This can provide the flexible and adjustable framework with the elements of direct involvement in real-world and scientific use cases. It should be motivated by the educational aims of students and real scientific aims in labs [16].…”

“…The legacy passive modules are assumed to be some sets of web-pages (with multimedia content), which can be enclosed in the portlets and attached to portals. The new active modules are based on the so-called "Virtual Labs" [16], i.e. software workflows (i.e.…”

“…The various scale levels are illustrated in Table 2 for the use case of molecular dynamics simulations of functionalized nanomaterials. All of these scale levels are actually constructed around various numbers of crates (SG components) and connecting links between them, which can be easily arranged and tuned in SG framework [16]. Our SG (http://scigate.imp.kiev.ua) in collaboration with High Performance Computing Center (http://hpcc.kpi.ua) was aimed on the close cooperation among the main actors in learning and researching world (teachers, students, scientists, supporting personnel, volunteers, etc.)…”

“…SG contains the workflow-oriented graphical user interface (GUI) to create and manage workflows for tasks executed on various DCI resources. The DCI resources can include PCs, clusters, service grids, desktop grids, clouds [15][16][17].…”