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 ---------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110908/22bea0be/attachment.htm