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Workflow issues in atomistic simulations

This article describes the techniques and mechanisms that have been used to tackle workflow problems encountered in the eMinerals project. We examine how established tools and technologies can be brought together to specify and deploy a computational process, consisting of a set of jobs and tasks, on our production level mini-grid infrastructure, with respect to a specific problem—the distribution of calculations required to determine, in a systematic way, the mechanisms by which pollutant molecules such as DDT, dioxins and biphenyls, become bound to soil minerals. We also briefly discuss the use of data standards such as the Chemical Mark-up Language (CML) and web-service based grid standards as a means to facilitate workflow specification.