[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
In my calculation restart_mode="from_scratch" is always used. But I find if a calculation ends with error, it will give different errors depends on the whether the outdir is empty or not. So I wonder whether it affect the calculation results.
[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
If you do a "nscf" calculation you will need data produced in a previous "scf" run (irrespective of restart_mode), therefore you must specify the correct outdir and prefix. If you specify wrong values, of course that the results will be affected. In some cases the calculation will give an error message. Please sign your posts and provide your affiliation. Thanks. GS Il giorno 08/set/2011, alle ore 09.00, WF ha scritto: > In my calculation restart_mode="from_scratch" is always used. But I find if > a calculation ends with error, it will give different errors depends on the > whether the outdir is empty or not. So I wonder whether it affect the > calculation results. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110908/ac777274/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
