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An Algorithm

The work of Perram et al. [39] was the first recognized method that reduced the Ewald sum complexity without using approximation schemes. In this method, Perram et al. utilized the linked-cell spatial decomposition technique devised by Hockney and Eastwood [31]. It was shown that by properly dividing the potential evaluation into a short-range interaction, which ordinarily grows as , and a long-range interaction, that ordinarily grows as N, the Ewald sum can be performed with an overhead that grows as . The argument is as follows.

Assume that the simulation box is spatially decomposed into sub-boxes. Moreover, let be chosen such that the maximum term neglected in the real sum is , where is some relative error constant. Hence, is chosen such that . Further, assume that and are the unit times to perform a unit force computation in the direct (real) and reciprocal (Fourier) space respectively. Let denote the time (on average) to compute the real-space sum and denote the time (on average) to evaluate the reciprocal-space sum. If is chosen large enough such that particle-interactions beyond one sub-box are neglected, i.e. only interactions between particles within the nearest neighbor sub-boxes are considered, then is proportional to the number of boxes in the system times the average number of particles in each box and can be approximated by:

where is constant and . Furthermore, from Eq.(16), is proportional to the number of particles times the maximum number of reciprocal vectors , where K is an integer that controls the range of reciprocal vectors, and is estimated by:

Note that and and are constants that depend on Ewald parameters and the system dimensions. The total time, therefore, for Ewald computation is . To minimize T, we treat M as a variable and evaluate . Carrying out the derivative and solving for M results in . Substituting in the above expression for T yields:

where are also constants. The above equation shows that for , the overhead in computing the Ewald sum grows as . Fincham [25] offers another derivation to prove the above result.

In summary, the previous subsections offered an account of the traditional approaches to Ewald summation. Among these methods, Perram's algorithm has probably the most useful combination of speed and accuracy. Rycerz and Jacobs' approach is the least useful because it is system-dependent and requires extra experimentation to validate its use. Most MD ``production'' codes that perform Ewald summation use one (or more) of the approximation techniques discussed in Sec.(3) to enhance their performance.


next up previous
Next: Fourier-based Ewald Summation Up: Standard Ewald Summation Previous: Polynomial Approximation Methods



Abdulnour Y. Toukmaji
Mon Jan 22 12:05:30 EST 1996