19990809: trying to simulate a system with about 100 oxygen vacancies

GOAL

From the summary of 19990805 (29) it looks like the irreproducibility of the oxygen diffusion coefficient cannot be removed by proper construction of the starting configuration.

Rather, I've come to the conclusion that the wild variation of the MSD results can be the consequence of a poor statistical sample of the migrating species; in fact, the effective migrating species are the oxygen vacancies and there are only 8 of them in each of the previous calculations.

What I wanted to do here is a calculation with many more oxygen vacancies and the same composition as those simulated previously: the system considered was $Zr_{686}Ce^{4+}_{482}Ce^{3+}_{204}O_{2642}$, with $102$ oxygen vacancies.

Results

From a first run, it appears that the size of the system is too big.

The following compares current run with a typical run of the previous size:

run	CPU time ($s$)	n.of steps performed
19990809	1901.140	375
19990730	1903.713	54001

I've kept the input files and the OUTPUT file, because you never know...