MR016-0015
Express: nonstop calculations with ab initio software

Wednesday, 16 December 2020
Poster
Qi Zhang1, Hongjin Wang2, Jingyi Zhuang3, Pedro Rodrigo Castro da Silveira1 and Renata Wentzcovitch1, (1)Columbia University in the City of New York, Department of Applied Physics and Applied Mathematics, New York, NY, United States, (2)Columbia University in the City of New York, Department of Computer Science, New York, NY, United States, (3)Lamont - Doherty Earth Observatory, Department of Earth and Environmental Sciences, Columbia University in the City of New York, Palisades, NY, United States
Abstract:
The intrinsic complexity of ab initio mineral physics studies inspired the development of workflows to automate long and extensive sequences of the ab initio calculations[1]. Here we introduce Express, a new generation of workflows designed to facilitate calculations of the thermodynamic properties of materials. These workflows are exquisitely designed and well-tested, inspired by their predecessor that is known as VLab [1–3].

Various materials properties can be computed in Express, e.g., static equation of state, phonon density of states, thermal equation of state, and other thermodynamic properties. Each workflow consists of three steps: 1) pre-processing: dynamic generation and validation of input files; 2) processing: submitting and monitoring jobs and retrieving output from the computing resources; 3) post-processing: analyzing results and handling errors, such as rerunning failed jobs. The workflows are highly modularized that can be separated, chained, and customized according to practical needs.

Written in language Julia, Express is thus born to be performant and extensible, and run on numerous high-performance platforms. It also saves intermediate state and results in a database for querying and resuming.

[1] da Silveira PRC, da Silva CRS, and Wentzcovitch RM (2008) Metadata management for distributed first-principles calculations in VLab - A collaborative cyberinfrastructure for materials computation, Computer Physics Communication 178: 186. https://doi.org/10.1016/j.cpc.2007.09.001

[2] da Silveira PRC, Núnez-Valdéz M, Wentzcovitch RM, Pierce M, da Silva CRS, Yuen DA (2011) Virtual laboratory for planetary materials (VLab): an updated overview of system service architecture, Proceedings of TeraGrid 2011 Conference, (2011). http://dl.acm.org/citation.cfm?doid=2016741.2016777

[3] da Silveira, P, Holiday, A, Núñez-Valdéz, M, Gunathilake, L, Yuen, DA, and Wentzcovitch, RM (2013) First principles elasticity workflow in the Vlab Science Gateway, Proceedings of XSEDE'13 Conference. https://dl.acm.org/citation.cfm?id=2484823

Research supported by DOE grant DESC0019759.

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