Virtual laboratory for planetary materials (VLab): An updated overview of system service architecture

Pedro R da Silveira, M. Núñez Valdez, Renata M. Wenzcovitch, Marlon Pierce, Cesar R.S. Da Silva, David A Yuen

Research output: Chapter in Book/Report/Conference proceedingConference contribution

9 Scopus citations


In this paper we review the main features and illustrate the use of VLab, a Science Gateway that provides Cyber-infrastructure (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 for 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.

Original languageEnglish (US)
Title of host publicationProceedings of the TeraGrid 2011 Conference
Subtitle of host publicationExtreme Digital Discovery, TG'11
StatePublished - 2011
EventTeraGrid 2011 Conference: Extreme Digital Discovery, TG'11 - Salt Lake City, UT, United States
Duration: Jul 18 2011Jul 21 2011

Publication series

NameProceedings of the TeraGrid 2011 Conference: Extreme Digital Discovery, TG'11


OtherTeraGrid 2011 Conference: Extreme Digital Discovery, TG'11
Country/TerritoryUnited States
CitySalt Lake City, UT


  • Quantum ESPRESSO
  • TeraGrid
  • cyberinfrastrucutre
  • grid computing
  • grid portal
  • virtual laboratory
  • web services


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