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
  • E.E. Ivashko

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.

New computational technologies

Downloads

Published

2012-09-23

Issue

Vol. 13 (2012): Issue 1.

Section

Section 2. Programming

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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