An Innovative Simulation Approach for Water Mediated AttractionBased on Grid Computing

摘要

In order to investigate the behavior of the solvation, particularly, to quantify the solvent effects on the proper- ties of solutes on a molecular basis, several simulation ap- proaches are proposed, which make enable the modeling and rigorous examination of the thermodynamic proper- ties of cluster-ion system. Typical simulation to calculate these nucleation properties is time-consuming due to the large amount of data and the phase space sampling. Al- rough cluster-based simulation brings in parallel comput- ing and shortens the simualtion time, there are still some time wasted. This is mainly due to the waiting time of the new job submitted to the end of the queues after some cer- tain parameters modified. In order to further reduce the ex- ecution time, we present a novel simulation approach which combines the DA-TC execution model in this paper. Exper- iments show that the DA-TC mechanism can further im- prove the application execution performance and increase the resource utilization in multicluster grid environment.