[CP2K-user] [CP2K:18747] Got more than one wavefunction backupcopies for one MD step

[Krack Matthias]

Hi

The following should print the wfn restart file of the converged wavefunction after each MD step
...
&SCF
  …
  &PRINT
   &RESTART
    BACKUP_COPIES 0
    COMMON_ITERATION_LEVELS 1
    LOG_PRINT_KEY yes
   &END RESTART
  &END PRINT
&END SCF
…

M.

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of wk li <13545373270 at 163.com>
Date: Saturday, 29 April 2023 at 16:17
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18743] Got more than one wavefunction backupcopies for one MD step
Dear all,
        I want  to print the wavefunction each MD step by using the keywords below:

        &SCF
            ......
            &PRINT
                &RESTART
                    BACKUP_COPIES  10000
                    &EACH
                        MD  1
                    &END EACH
                &END RESTART
           &END PRINT
        &END SCF
However, I got 33 backupcopies(wfn.bak) and one restart wfn for 9 MD steps and  36 backupcopies for 10 MD steps.  Furthermore, I got 3276 backupcopies of wavefunction for 3273 MD steps.
My question is why the wavefunction not print each MD step and according to which factor it prints(computing time? MD step?) How can I only get one wavefunction for one MD step?
       Thank you!
        Best regards,
                                                                                                                    WK Li
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/47d87822-834f-4e45-8ce6-53299cc361fcn%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/47d87822-834f-4e45-8ce6-53299cc361fcn%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827DDB9ADF765894EB0B287F46F9%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230502/459a3d77/attachment-0001.htm>