At least, there are three methods to avoid the effect of last calculation.
restart_mode = 'from_scratch'
or
change prefix
or
rm -rf $TempDIR/*
--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea
At 2011-09-08 13:41:38,WF <windbellklbh at gmail.com> wrote:
Hello everyone,
Recently I make a small bash script to run a lot of small pw.x
calculation one by one.
But all of them use same outdir and wfcdir. They are temporary
directories and I don?t need them ( I only need scf energy, so stdout is enough
). Is it necessary to delete them before starting a new calculation ? Because I
have done a lot of calculation, I would like to verify whether this will affect
the results to determine whether I should modify the script to restart my
calculation again, or just use these result.
Best regards,
Wu F
-----------------------------------------------------------
F, Wu
College of Chemistry and Molecular Engineering
Peking University
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