Weber Valéry, Challacombe Matt
Department of Chemistry, University of Fribourg, 1700 Fribourg, Switzerland.
J Chem Phys. 2006 Sep 14;125(10):104110. doi: 10.1063/1.2222359.
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.
在本文中，我们展示了用于哈特里 - 福克交换矩阵线性计算的ONX算法的高效并行化方法[《化学物理杂志》106, 9708 (1997)]。所采用的方法基于最近提出的等时（ET）划分[《化学物理杂志》118, 9128 (2003)]和[《化学物理杂志》121, 6608 (2004)]。ET利用自洽场迭代之间密度矩阵的缓慢变化来实现负载平衡。本文介绍了该方法，并讨论了针对具有多达128个处理器的气相和周期性系统的一些基准计算。当前的并行ONX代码在128个处理器（每个重原子2.56个处理器）上对包含50个水分子的簇能够实现高达77%的整体效率，对于具有周期性边界条件的包含64个水分子的盒子（每个重原子两个处理器）能够实现高达87%的整体效率。
