Dataflow Management: A Grand Challenge in Multiscale Materials Modelling

  • author:

    S. Bozic and I. Kondov

  • place:

    eChallenges e-2012 Conference Proceedings

  • date: 2012
  • Workflows for multiscale simulation include individual steps exchanging model data via so-called dataflows. The interoperability of the workflow steps is strongly limited by the inherent data heterogeneity and their mutually incompatible input and output formats. We solve this data interoperability challenge following an approach based on a data model and a layered architecture to separate the application realm from the storage formats. This abstraction enables seamless embedding of the individual simulation codes and thus helps workflow designers. We report on our progress implementing this concept by using the Chemical Markup Language stan-dard and extending the OpenMolGRID library. Employing the solution in a proof-of-principle simulation of organic light-emitting diodes, we demonstrate its relevance for multiscale materials modelling for industrial deployment and suggest further exploitation measures.