Molecular parameter optimization gateway (ParamChem): workflow management through TeraGrid ASTA

  • Authors:

  • Jayeeta Ghosh;Suresh Marru;Nikhil Singh;Kenno Vanomesslaeghe;Ye Fan;Sudhakar Pamidighantam

  • Affiliations:

  • National Center for Supercomputing Applications, Urbana, IL;Pervasive Technology Institute, Bloomington, IN;National Center for Supercomputing Applications, Urbana, IL;University of Maryland, Baltimore, MD;National Center for Supercomputing Applications, Urbana, IL;National Center for Supercomputing Applications, Urbana, IL

  • Venue:
  • Proceedings of the 2011 TeraGrid Conference: Extreme Digital Discovery
  • Year:
  • 2011

Quantified Score

Hi-index 0.00

Visualization

Abstract

Parameter optimization for chemical systems requires generation of initial guesses. These parameters should be generated using systematic sampling of parameter space, minimizing differences between output data and the corresponding reference data. In this paper we discuss the ParamChem project, which is creating reusable and extensible infrastructure for the computational chemistry community that will reduce unnecessary and eliminate redundancies in parametrized computations using modern software engineering tools. The paper particularly focuses on constructing and executing coupled molecular chemistry models as complicated workflow graphs. These workflow management capabilities have been integrated with the GridChem Science Gateway infrastructure through the TeraGrid advanced user support program. Further, we describe how the project is enabling a sustainable growth for science gateway infrastructure by building upon tools provided by the Open Gateway Computing Environments. The paper also discusses plans for integrating TeraGrid information, monitoring and prediction services to provide automated job scheduling with resource maintenance and fault aware services.