Grid-supported simulation of vapour-liquid equilibria with GridSFEA

I. L. Muntean, E. Elts, M. Buchholz, H. J. Bungartz

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

3 Scopus citations

Abstract

In order to benefit from grid computing, software applications in CSE often need to be substantially modified or rewritten to a large extent. To reduce the required grid know-how and effort the computational scientist (end user and software developer) needs for this task, we developed a framework for engineering simulations in grid environments (GridSFEA). This paper presents two novel features of GridSFEA: the integrated support for parameter investigations and the controlled execution of long-running simulations in grids. They allow the grid enabling of CSE applications with minimal or even without changes of their source code. Furthermore, the overhead for working in grid environments introduced by our approach, compared to working on classical HPC platforms, is very low. We provide two examples of using GridSFEA for performing vapour-liquid equilibria (VLE) simulations using Molecular Dynamics and Monte Carlo methods. To develop VLE models, parameter investigations are carried out. Large VLE scenarios are computed over a long time, to create test cases for the development of HPC software.

Original languageEnglish
Title of host publicationComputational Science - ICCS 2008 - 8th International Conference, Proceedings
Pages45-55
Number of pages11
EditionPART 1
DOIs
StatePublished - 2008
Event8th International Conference on Computational Science, ICCS 2008 - Krakow, Poland
Duration: 23 Jun 200825 Jun 2008

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
NumberPART 1
Volume5101 LNCS
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

Conference

Conference8th International Conference on Computational Science, ICCS 2008
Country/TerritoryPoland
CityKrakow
Period23/06/0825/06/08

Keywords

  • Grid application
  • Grid services
  • HPC molecular simulation
  • Polar fluid
  • Two-centre Lennard-Jones
  • Vapour-liquid equilibria

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