[QE-users] restart of 'relax' after crash ?

[Ilias Miroslav, doc. RNDr., PhD.]

Thanks, this works !

I found my PREFIX.save/ files are ok, and QE got restarted from them.

It seems to me that a crash during SCF step does not hurt PREFIX.save/* files as - my humble observation - these are generated after the finished  scf step. (Correct me, if I am wrong).

One can even check the data-file-schema.xml text file manually. The other file,  charge-density.dat, is binary, it is more difficult to check it.  Isn't  there a utility  for that  ?

Only wave function file(s) are not present, but this  should not a big problem for restart, right ?

And this is what I see in the QE output in the successful restart:

    Atomic positions and unit cell read from directory:
     /lustre/ukt/milias/scratch/QEjob.long.N4.n240.jid66468015/qe.save/
     Atomic positions from file used, from input discarded

     The initial density is read from file :
     /lustre/ukt/milias/scratch/QEjob.long.N4.n240.jid66468015/qe.save/charge-density

    Cannot read wfcs: file not found


Best, Miro

PS: related thread is https://lists.quantum-espresso.org/pipermail/users/2019-July/043053.html

________________________________
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Sent: Friday, September 23, 2022 22:46
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>; Ilias Miroslav, doc. RNDr., PhD. <miroslav.ilias at umb.sk>
Subject: Re: [QE-users] restart of 'relax' after crash ?

If you select restart_mode='restart' the code should restart from the
atomic positions of the last previous run and start a new electronic
self-consistency step. No warranty it will work, though

Paolo

On 23/09/2022 21:55, Ilias Miroslav, doc. RNDr., PhD. wrote:
>
> Hello,
>
> I got geometry optimization crash after 17 geometry steps, crash
> happened inside the SCF step.  QE manual says that restart is possible
> only after a clean stop, what is not my case.
>
> I have the last geometry preserved in the output file, which I can
> copy&paste into a new input file. But there a way to preserve all the
> geometry optimization steps ?
>
> The remaining working files are:
> milias at lxbk0598.gsi.de:/lustre/ukt/milias/scratch/QEjob.long.N4.n240.jid66144685/.ls
> qe.bfgs  qe.save/  qe.update
> milias at lxbk0598.gsi.de:/lustre/ukt/milias/scratch/QEjob.long.N4.n240.jid66144685/.ls qe.save/
> charge-density.dat  data-file-schema.xml
>
> Could these files be used for a nice geometry optimization restart,
> please ? I am running PWSCF v.7.1.
>
> Best, Miro
>
>
>
>
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220925/2602346a/attachment.html>