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 journalArticlepeer-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 languageEnglish (US)
Pages (from-to)195-208
Number of pages14
JournalJournal of Grid Computing
Volume4
Issue number2
DOIs
StatePublished - Jun 2006
Externally publishedYes

Keywords

  • CCG
  • Chemistry
  • Cyberinfrastructure
  • GAMESS
  • Gaussian
  • Grid
  • GridChem
  • MolPro
  • NWchem

ASJC Scopus subject areas

  • Software
  • Information Systems
  • Hardware and Architecture
  • Computer Networks and Communications

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