Paper Info
Title
IMP Science Gateway: From the Portal to the Hub of Virtual Experimental Labs in Materials Science
Abstract
Science gateway (SG) ideology means a user-friendly 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.
Year
DOI
Venue
2014
10.1109/IWSG.2014.17
Science Gateways
Keywords
DocType
Volume
distributed processing,physics computing,portals,user interfaces,workflow management software,DCI resources manager,IMP science gateway portal,MD simulations,SG ideology,WS-PGRADE,complex workflow management,gUSE technologies,heterogeneous distributed computing infrastructures,molecular dynamics simulations,software components,user-friendly intuitive interface,virtual experimental labs,Distributed computing,cluster,computational physics,desktop grid,grid computing,materials science,molecular dynamics,nanotechnologies,physics,science gateway,service grid
Conference
abs/1404.5611
Citations 
PageRank 
References 
2
0.47
6
Authors
4
Name
Order
Citations
PageRank
Yuri G. Gordienko1508.93
L. Bekenev220.47
O. Baskova320.47
O. Gatsenko420.47