[Pw_forum] Is it necessary to clear outdir / wfcdir before calculation?
Thanks for your advices, I will remove the output if it is not necessary. I am sorry that I don't notice that the title contains a newline mark of which only the first line is copied in my message sent, so it doesn't work properly, i.e. no previous message or affiliation. Best regards, Wu F --- F, Wu College of Chemistry and Molecular Engineering Peking University --
[Pw_forum] Is it necessary to clear outdir / wfcdir before calculation?
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 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
[Pw_forum] Is it necessary to clear outdir / wfcdir before calculation?
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/e9fad8f3/attachment.htm
[Pw_forum] Is it necessary to clear outdir / wfcdir before calculation?
On Sep 8, 2011, at 7:41 , WF wrote: > I only need scf energy, so stdout is enough > use option disk_io='none': nothing will be writen to disk P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
