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

doi:10.1145/2016741.2016777

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 proceeding › Conference contribution

9 Scopus citations

Abstract

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 language	English (US)
Title of host publication	Proceedings of the TeraGrid 2011 Conference
Subtitle of host publication	Extreme Digital Discovery, TG'11
DOIs	https://doi.org/10.1145/2016741.2016777
State	Published - 2011
Event	TeraGrid 2011 Conference: Extreme Digital Discovery, TG'11 - Salt Lake City, UT, United States Duration: Jul 18 2011 → Jul 21 2011

Publication series

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

Other

Other	TeraGrid 2011 Conference: Extreme Digital Discovery, TG'11
Country/Territory	United States
City	Salt Lake City, UT
Period	7/18/11 → 7/21/11

Keywords

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

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10.1145/2016741.2016777

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da Silveira, P. R., Valdez, M. N., Wenzcovitch, R. M., Pierce, M., Da Silva, C. R. S., & Yuen, D. A. (2011). Virtual laboratory for planetary materials (VLab): An updated overview of system service architecture. In Proceedings of the TeraGrid 2011 Conference: Extreme Digital Discovery, TG'11 (Proceedings of the TeraGrid 2011 Conference: Extreme Digital Discovery, TG'11). https://doi.org/10.1145/2016741.2016777

Virtual laboratory for planetary materials (VLab): An updated overview of system service architecture. / da Silveira, Pedro R; Valdez, M. Núñez; Wenzcovitch, Renata M. et al.
Proceedings of the TeraGrid 2011 Conference: Extreme Digital Discovery, TG'11. 2011. (Proceedings of the TeraGrid 2011 Conference: Extreme Digital Discovery, TG'11).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

da Silveira, PR, Valdez, MN, Wenzcovitch, RM, Pierce, M, Da Silva, CRS & Yuen, DA 2011, Virtual laboratory for planetary materials (VLab): An updated overview of system service architecture. in Proceedings of the TeraGrid 2011 Conference: Extreme Digital Discovery, TG'11. Proceedings of the TeraGrid 2011 Conference: Extreme Digital Discovery, TG'11, TeraGrid 2011 Conference: Extreme Digital Discovery, TG'11, Salt Lake City, UT, United States, 7/18/11. https://doi.org/10.1145/2016741.2016777

da Silveira PR, Valdez MN, Wenzcovitch RM, Pierce M, Da Silva CRS, Yuen DA. Virtual laboratory for planetary materials (VLab): An updated overview of system service architecture. In Proceedings of the TeraGrid 2011 Conference: Extreme Digital Discovery, TG'11. 2011. (Proceedings of the TeraGrid 2011 Conference: Extreme Digital Discovery, TG'11). doi: 10.1145/2016741.2016777

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

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Keywords

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