Development of Grid computational system for quantum chemical calculations

Abstract

It is very important to occupy computational resources on parallel computers and clusters. For this purpose, we have developed a new grid computing system, the Gauss Grid, to schedule computational jobs and manage servers having various platforms and different configurations. It is specialized to operate jobs for quantum chemical calculations i.e., Gaussian03 jobs. The Gauss Grid system is constructed centering on a computer called the DataMaster. It takes hold of status of servers, receives inputted job offers by users, runs jobs on applicable servers and stores all data of any jobs. We adopted the PostgreSQL RDBMS for managing information of servers and jobs in the DataMaster. There were 6,526 calculation jobs between 10/1/2007 and 3/31/2008 in Hori laboratory, Yamaguchi University. 26 servers which have each 6 Pentium 4 2.6GHz class CPUs finished these jobs with 94.19% of working rate under the Gauss Grid. It was confirmed that the Gauss Grid was very useful for operating servers with high efficiency and easy to use by beginners with a simple GUI.