Virtual laboratory for planetary materials (VLab)

Pedro R. C. da Silveira, M. Núñez Valdez, Renata M. Wenzcovitch, Marlon Pierce, Cesar R. S. da Silva, David A. Yuen
2011 Proceedings of the 2011 TeraGrid Conference on Extreme Digital Discovery - TG '11  
In this paper we review the main features and illustrate the use of VLab, a Science Gateway that provides Cyberinfrastructure (CI) for distributed first principles computations in materials science. The VLab CI includes Web Services running in different computers, controlled from a Web Portal running predefined, distributed, and interactive workflows by multiple users. Currently, in addition to simple electronic structure calculations, it supports calculations of materials properties important
more » ... or mineral physics that require substantial number of tasks, such as, thermodynamic and thermal elastic properties. VLab uses the Quantum ESPRESSO software for first principles computations. Here, we show details of the task distribution in batch system using a "bag of tasks" approach. We also explain VLab's approach to interactive user tools, including interactive image plots developed for thermodynamic properties, pressure scale calculator, and a database of results.
doi:10.1145/2016741.2016777 fatcat:ykswhygbwzgpxi3jt2bvfetro4