Composing, Execution and Sharing of Multiscale Applications

This paper presents the research which led to elaboration of an environment for composing, executing and sharing multiscale applications. The resulted environment supports ability to connect software modules to form large-scale, multiscale simulations and directly execute them on distributed e-infrastructures suitable for particular application models chosen by users. It also enables hybrid execution, i.e. different parts of the same application can be executed on various types of e-infrastructures i.e. on a grid (e.g. EGI), HPC (e.g. PRACE) or on a cloud. The environment is web based and gives the user a direct access to the distributed resources from a single browser. It supports a variety of possible realizations of multiscale simulations in a unified and non-invasive way and enables storing model metadata such as scale, inputs and outputs. The presented environment consists of an application composition tool called Multiscale Application Designer (MAD), an application module description registry MAPPER Memory (MaMe) and GridSpace (GS) supporting execution of applications on various infrastructures. We present an architecture of the current implementation along with a detailed description of the tools and their current features. Additionally, we report on validation of our tools by multiscale application developers. We compare the processes of creating and running applications with and without the tools and we present a case study based on a sample multiscale application skeleton.