Journal article

Parallel algorithm for the computation of the Hartree-Fock exchange matrix: Gas phase and periodic parallel ONX

  • Weber, Valéry Department of Chemistry, University of Fribourg,Switzerland
  • Challacombe, Matt Los Alamos National Laboratory, Theoretical Division, Los Alamos, New Mexico, USA
Published in:
  • The Journal of Chemical Physics. - 2006, vol. 125, p. 104110
English In this paper we present an efficient parallelization of the ONX algorithm for linear computation of the Hartree-Fock exchange matrix [J. Chem. Phys. 106, 9708 (1997)]. The method used is based on the equal time (ET) partitioning recently introduced [J. Chem. Phys. 118, 9128 (2003)] and [J. Chem. Phys. 121, 6608 (2004)]. ET exploits the slow variation of the density matrix between self-consistent-field iterations to achieve load balance. The method is presented and some benchmark calculations are discussed for gas phase and periodic systems with up to 128 processors. The current parallel ONX code is able to deliver up to 77% overall efficiency for a cluster of 50 water molecules on 128 processors (2.56 processors per heavy atom) and up to 87% for a box of 64 water molecules (two processors per heavy atom) with periodic boundary conditions.
Faculté des sciences et de médecine
Département de Chimie
  • English
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