BUILDING AND MANAGING THE eMINERALS CLUSTERS: A CASE STUDY IN GRID-ENABLED CLUSTER OPERATION

摘要

This article describes the configuration, monitoring, management, and use of compute clusters in an environment in which users access resources via grid middleware tools rather than direct logins. The work described here shows that setting up and managing clusters within grid environments is feasible without large investments in support or user training. EMinerals is a testbed project supported by the UK eScience program. The project's aim is to create a multi-institution collaborative infrastructure that uses grid technologies to support a team of molecular-simulation scientists working together on environmental science problems. Examples of work carried out within the eMinerals project include simulations of weathering processes, pollutant molecules and metal ions on mineral surfaces, and the development of nuclear-waste-encapsulation materials. The project members' applications show great diversity, with a significant degree of heterogeneity in compute and data-management requirements. The simulation methodologies include static energy relaxation for computation of properties and energies, lattice dynamics for ther-modynamic properties, molecular dynamics simulations for studies of dynamic processes at elevated temperatures, and Monte Carlo simulations for studies of ordering processes.