Organization of quantum chemical computations using the Firefly package in a heterogeneous grid environment on the basis of the BOINC platform

Authors

  • N.N. Nikitina Institute of Applied Mathematical Research of Karelian Research Centre of RAS
  • E.E. Ivashko Institute of Applied Mathematical Research of Karelian Research Centre of RAS

Keywords:

BOINC, Firefly, distributed computing, grid

Abstract

An experience of carrying a large number of computational experiments on the basis of a heterogeneous grid environment managed by the BOINC platform is considered. In order to perform the quantum chemical computations, the Firefly package is used. This package is adapted for the execution in a distributed environment with the use of the «wrapper» application named GenWrapper. The registration of computational tasks is carried through a special web-based interface of access to the grid segment.

Author Biographies

N.N. Nikitina

Institute of Applied Mathematical Research of Karelian Research Centre of RAS
• Research Intern

E.E. Ivashko

Institute of Applied Mathematical Research of Karelian Research Centre of RAS
• Researcher

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New computational technologies

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Published

23-09-2012

How to Cite

Никитина Н., Ивашко Е. Organization of Quantum Chemical Computations Using the Firefly Package in a Heterogeneous Grid Environment on the Basis of the BOINC Platform // Numerical Methods and Programming (Vychislitel’nye Metody i Programmirovanie). 2012. 13. 8-12

Issue

Vol. 13 (2012): Issue 1.

Section

Section 2. Programming