[Pw_forum] QE

[Shishir Timilsena]

our computers are not so fast..so calculations take too much time. on the
other hand the only fast computer we have has 32 gb ram and octa-processor
. some days ago i was doing relaxation calculation and the computer hanged
after 5 hours and my all tasks gone in mud..is there any solution for it ???

On Tue, Jul 11, 2017 at 2:30 PM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

> try to use the same input setting restart_mode=‘restart’.
>
> It might work or not, because a robust restart procedure is implemented,
> but it requires that the code has
> not been stopped while writing to disk some needed files. Just for
> information, a ‘clean’ code exit, that ensures the correct working of
> the restart procedure, can be obtained either by setting the variable
> max_seconds (in the case you have a queuing system
> that allows you to submit jobs with limited duration) or by creating an
> empty file within outdir with name prefix.EXIT where
> prefix is the same as in the input file. Of course both strategies are
> useless if the computer shuts down improperly.
>
> In your case, if the relaxation calculation has gone beyond the first
> step, that means that you find new geometries in output, you can also
> copy the last geometry (ATOMIC_POSITIONS) and restart a calculation from
> scratch.
>
> Giovanni
>
>
> On 11 Jul 2017, at 05:31, Shishir Timilsena <expressgucci at gmail.com>
> wrote:
>
> How can i continue the relax calculation if the computer is hanged or
> showdown unknowingly  ???
>
> Shishir Timilsena, M.Sc
> St.xavier's College
> Kathmandu,Nepal
> e-mail: shishir.timilsena at gmail.com
> phone: +977 9845196469 <+977%20984-5196469>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910 <+39%20081%20676910>
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.fisica.unina.it/~cantele
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170711/6bf2c2b1/attachment.html>