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.
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Muntean, I.L., Elts, E., Buchholz, M., Bungartz, H.J. (2008). Grid-Supported Simulation of Vapour-Liquid Equilibria with GridSFEA. In: Bubak, M., van Albada, G.D., Dongarra, J., Sloot, P.M.A. (eds) Computational Science – ICCS 2008. ICCS 2008. Lecture Notes in Computer Science, vol 5101. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-69384-0_10
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DOI: https://doi.org/10.1007/978-3-540-69384-0_10
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