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 <[email protected]>
Sent: Friday, September 23, 2022 22:46
To: Quantum ESPRESSO users Forum <[email protected]>; Ilias
Miroslav, doc. RNDr., PhD. <[email protected]>
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:
> [email protected]:/lustre/ukt/milias/scratch/QEjob.long.N4.n240.jid66144685/.ls
> qe.bfgs qe.save/ qe.update
> [email protected]:/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
>
>
>
>
>
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--
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
_______________________________________________
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)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
