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

TL;DR

This paper presents the IMP Science Gateway Portal, a workflow management system that integrates diverse distributed computing resources for molecular dynamics simulations in materials science, enhancing simulation capabilities.

Contribution

It introduces a novel portal based on WS-PGRADE and gUSE for managing complex workflows and integrating heterogeneous computing resources for MD simulations.

Findings

Enables efficient management of molecular dynamics workflows.

Facilitates integration of various distributed computing infrastructures.

Analyzes advantages and drawbacks for practical applications.

Abstract

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.