From proposal to production: Lessons learned developing the computational chemistry Grid cyberinfrastructure

Rion Dooley; Kent Milfeld; Chona Guiang; Sudhakar Pamidighantam; Gabrielle Allen

doi:10.1007/s10723-006-9043-7

From proposal to production: Lessons learned developing the computational chemistry Grid cyberinfrastructure

Rion Dooley
, Kent Milfeld
, Chona Guiang
, Sudhakar Pamidighantam
, Gabrielle Allen

Research output: Contribution to journal › Article › peer-review

Abstract

The Computational Chemistry Grid (CCG) is a three-year, National Middleware Initiative program to develop cyberinfrastructure for the chemistry community. CCG is led by the University of Kentucky and involves collaborating sites at Louisiana State University, Ohio Supercomputing Center, Texas Advanced Computing Center, and the National Center for Supercomputing Applications. This paper discusses experiences developing the CCG cyberinfrastructure in the first year of the project. Special attention is paid to technological issues faced as well as issues raised running the CCG in production. The final section of the paper looks forward to challenges foreseen in the remaining two years.

Original language	English (US)
Pages (from-to)	195-208
Number of pages	14
Journal	Journal of Grid Computing
Volume	4
Issue number	2
DOIs	https://doi.org/10.1007/s10723-006-9043-7
State	Published - Jun 2006
Externally published	Yes

Keywords

CCG
Chemistry
Cyberinfrastructure
GAMESS
Gaussian
Grid
GridChem
MolPro
NWchem

ASJC Scopus subject areas

Software
Information Systems
Hardware and Architecture
Computer Networks and Communications

Online availability

10.1007/s10723-006-9043-7

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title = "From proposal to production: Lessons learned developing the computational chemistry Grid cyberinfrastructure",

abstract = "The Computational Chemistry Grid (CCG) is a three-year, National Middleware Initiative program to develop cyberinfrastructure for the chemistry community. CCG is led by the University of Kentucky and involves collaborating sites at Louisiana State University, Ohio Supercomputing Center, Texas Advanced Computing Center, and the National Center for Supercomputing Applications. This paper discusses experiences developing the CCG cyberinfrastructure in the first year of the project. Special attention is paid to technological issues faced as well as issues raised running the CCG in production. The final section of the paper looks forward to challenges foreseen in the remaining two years.",

keywords = "CCG, Chemistry, Cyberinfrastructure, GAMESS, Gaussian, Grid, GridChem, MolPro, NWchem",

author = "Rion Dooley and Kent Milfeld and Chona Guiang and Sudhakar Pamidighantam and Gabrielle Allen",

note = "The term cyberinfrastructure, coined by an {\textquotedblleft}NSF Blue Ribbon Panel{\textquotedblright}, refers to software and hardware which enable scientists to exploit cutting edge technology resources, including compute and data servers, visualization devices, instruments and networks, for advancing research in science and engineering. The need for cyberinfrastructure in the basic sciences is evident in the growing number of similar active projects today. The Asian Pacific BioGrid [27], the EGEE Project funded by the EU [18], the Singapore National Grid Life Science Virtual Community [19], and Korea{\textquoteright}s national Grid infrastructure initiative to support, in part, computational chemistry [17] all exist today to provide scientists with tools and resources at a level never before seen. Acknowledgements Special thanks to Ian Kelley and Jon MacLaren for thoughtful review, as well as Michael Sheetz and the UKy development team for their contribution to the GridChem GUI. This work was funded in part by the National Science Foundation, Award \#0438312 and the Center for Computation \& Technology at LSU.",

year = "2006",

month = jun,

doi = "10.1007/s10723-006-9043-7",

language = "English (US)",

volume = "4",

pages = "195--208",

journal = "Journal of Grid Computing",

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AU - Pamidighantam, Sudhakar

AU - Allen, Gabrielle

N1 - The term cyberinfrastructure, coined by an “NSF Blue Ribbon Panel”, refers to software and hardware which enable scientists to exploit cutting edge technology resources, including compute and data servers, visualization devices, instruments and networks, for advancing research in science and engineering. The need for cyberinfrastructure in the basic sciences is evident in the growing number of similar active projects today. The Asian Pacific BioGrid [27], the EGEE Project funded by the EU [18], the Singapore National Grid Life Science Virtual Community [19], and Korea’s national Grid infrastructure initiative to support, in part, computational chemistry [17] all exist today to provide scientists with tools and resources at a level never before seen. Acknowledgements Special thanks to Ian Kelley and Jon MacLaren for thoughtful review, as well as Michael Sheetz and the UKy development team for their contribution to the GridChem GUI. This work was funded in part by the National Science Foundation, Award #0438312 and the Center for Computation & Technology at LSU.

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From proposal to production: Lessons learned developing the computational chemistry Grid cyberinfrastructure

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Keywords

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