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Title: Nexus: a modular workflow management system for quantum simulation codes

Abstract

The management of simulation workflows is a significant task for the individual computational researcher. Automation of the required tasks involved in simulation work can decrease the overall time to solution and reduce sources of human error. A new simulation workflow management system, Nexus, is presented to address these issues. Nexus is capable of automated job management on workstations and resources at several major supercomputing centers. Its modular design allows many quantum simulation codes to be supported within the same framework. Current support includes quantum Monte Carlo calculations with QMCPACK, density functional theory calculations with Quantum Espresso or VASP, and quantum chemical calculations with GAMESS. Users can compose workflows through a transparent, text-based interface, resembling the input file of a typical simulation code. A usage example is provided to illustrate the process.

Authors:
 [1]
+ Show Author Affiliations
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1240529
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Computer Physics Communications
Additional Journal Information:
Journal Volume: 198; Journal ID: ISSN 0010-4655
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; workflow; qmcpack; quantum espresso; vasp; gamess

Citation Formats

Krogel, Jaron T. Nexus: a modular workflow management system for quantum simulation codes. United States: N. p., 2015. Web. doi:10.1016/j.cpc.2015.08.012.
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Krogel, Jaron T. Nexus: a modular workflow management system for quantum simulation codes. United States. https://doi.org/10.1016/j.cpc.2015.08.012
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Krogel, Jaron T. Mon . "Nexus: a modular workflow management system for quantum simulation codes". United States. https://doi.org/10.1016/j.cpc.2015.08.012. https://www.osti.gov/servlets/purl/1240529.
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@article{osti_1240529,
title = {Nexus: a modular workflow management system for quantum simulation codes},
author = {Krogel, Jaron T.},
abstractNote = {The management of simulation workflows is a significant task for the individual computational researcher. Automation of the required tasks involved in simulation work can decrease the overall time to solution and reduce sources of human error. A new simulation workflow management system, Nexus, is presented to address these issues. Nexus is capable of automated job management on workstations and resources at several major supercomputing centers. Its modular design allows many quantum simulation codes to be supported within the same framework. Current support includes quantum Monte Carlo calculations with QMCPACK, density functional theory calculations with Quantum Espresso or VASP, and quantum chemical calculations with GAMESS. Users can compose workflows through a transparent, text-based interface, resembling the input file of a typical simulation code. A usage example is provided to illustrate the process.},
doi = {10.1016/j.cpc.2015.08.012},
journal = {Computer Physics Communications},
number = ,
volume = 198,
place = {United States},
year = {Mon Aug 24 00:00:00 EDT 2015},
month = {Mon Aug 24 00:00:00 EDT 2015}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1016/j.cpc.2015.08.012
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