This thesis describes the development and deployment of a cyberinfrastructure for distributed high-throughput computations of materials properties at high pressures and/or temperatures - the Virtual Laboratory for Earth and Planetary Materials - VLab. VLab was developed to leverage the aggregated computational power of grid systems to solve intrinsically high-throughput problems that appeared practically intractable in materials computations for planetary science applications. The VLab cyberinfrastructure was developed as a service oriented architecture (SOA) and consisted initially of a web portal, web services, and databases. These components are all integrated and used in the deployment of complex distributed workflows for calculations of equations of state, elastic constant tensor, and thermodynamics properties of materials. The deployment of workflows for high throughput calculations through the Internet transmuted VLab into a Science Gateway. Its development preceded the existence of software frameworks for workflow or gateway development. It is a unique Science Gateway deployed in the Extreme Science and Engineering, XSEDE.
University of Minnesota Ph.D. dissertation. February 2014. Major: Scientific Computation. Advisor: Renata M. Wentzcovitch. 1 computer file (PDF); xii, 89 pages.
da Silveira, Pedro Rodrigo Castro.
VLab: a science gateway for distributed first principles calculations in heterogeneous high performance computing systems.
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