Reducing Complexity in Management of eScience Computations

In this paper we address reduction of complexity in management of scientific computations in distributed computing environments. We explore an approach based on separation of computation design (application development) and distributed execution of computations, and investigate best practices for construction of virtual infrastructures for computational science - software systems that abstract and virtualize the processes of managing scientific computations on heterogeneous distributed resource systems. As a result we present StratUm, a toolkit for management of eScience computations. To illustrate use of the toolkit, we present it in the context of a case study where we extend the capabilities of an existing kinetic Monte Carlo software framework to utilize distributed computational resources. The case study illustrates a viable design pattern for construction of virtual infrastructures for distributed scientific computing. The resulting infrastructure is evaluated using a computational experiment from molecular systems biology.