TY - GEN
T1 - Grid-supported simulation of vapour-liquid equilibria with GridSFEA
AU - Muntean, I. L.
AU - Elts, E.
AU - Buchholz, M.
AU - Bungartz, H. J.
PY - 2008
Y1 - 2008
N2 - 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.
AB - 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.
KW - Grid application
KW - Grid services
KW - HPC molecular simulation
KW - Polar fluid
KW - Two-centre Lennard-Jones
KW - Vapour-liquid equilibria
UR - http://www.scopus.com/inward/record.url?scp=47749124237&partnerID=8YFLogxK
U2 - 10.1007/978-3-540-69384-0_10
DO - 10.1007/978-3-540-69384-0_10
M3 - Conference contribution
AN - SCOPUS:47749124237
SN - 3540693831
SN - 9783540693833
T3 - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
SP - 45
EP - 55
BT - Computational Science - ICCS 2008 - 8th International Conference, Proceedings
T2 - 8th International Conference on Computational Science, ICCS 2008
Y2 - 23 June 2008 through 25 June 2008
ER -