[Pw_forum] Restart pw.x in a different machine

[Paolo Giannozzi]

On Wed, Mar 9, 2016 at 6:45 PM, Malicious Scientist <
scientist.malicious at gmail.com> wrote:

I want to migrate the execution between different machines
>

it is not going to work unless the different machines have the same binary
representation of numbers, or unless you convert wavefunction and
charge-density files to formatted and back to unformatted


> but at first I'm trying to stop the computation and restart it at the same
> machine, just with a different number of processes.
>

you cannot (for PW; for CP you can). Restarting from an incomplete job
works only on the same machine and with the same number of processors. You
can run a new job with a different number of processors only if you start
from final data.

Paolo

On Tue, Mar 8, 2016 at 5:12 PM, Joshua Davis <davis101 at chemistry.msu.edu>
wrote:

> Dear Joaquim,
>
> you may want to look up the "wfcollect" option under &CONTROL
>
>
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#__top__
>
> Joshua Davis
> Michigan State University
>
> On Tue, Mar 8, 2016 at 2:11 PM Malicious Scientist <
> scientist.malicious at gmail.com> wrote:
>
>> Dear Nicola,
>>
>> Sorry, my mistake.
>>
>> ---------------------------------------------------
>> Name: Joaquim José Xavier
>> Institution: Faculdade de Educação, Ciências, e Letras do Sertão Central
>> - Quixadá - Ceará - Brasil
>> http://www.uece.br/feclesc/
>> ---------------------------------------------------
>>
>> On Tue, Mar 8, 2016 at 3:42 PM, Nicola Marzari <nicola.marzari at epfl.ch>
>> wrote:
>>
>>>
>>> Dear Malicious,
>>>
>>> PLEASE see the posting guidelines:
>>> http://www.quantum-espresso.org/forum/#1.0
>>>
>>> *Sign your post with your name and affiliation.*
>>>
>>> nicola
>>>
>>>
>>>
>>> On 08/03/2016 19:37, Malicious Scientist wrote:
>>> > Hello Community,
>>> >
>>> > I would like to know if it is possible top stop a pw.x run, copy to
>>> > files to a different machine, and then restart the computation.
>>> >
>>> > For example, to stop the execution, I would create a $prefix.EXIT file
>>> > on the working directory (just like described at
>>> >
>>> http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node19.html
>>> ).
>>> >
>>> > After that, I would copy the entire working directory, including the
>>> > scratch dir, to a remote server with the same version of QE installed.
>>> > Then I would restart the computation setting the 'restart_mode' flag to
>>> > 'restart' at the CONTROL namelist.
>>> >
>>> > Is this supposed to work? If so, may I restart the computation with a
>>> > different number of CPUs?
>>> >
>>> > Thank you for your attention.
>>> >
>>> >
>>> > _______________________________________________
>>> > Pw_forum mailing list
>>> > Pw_forum at pwscf.org
>>> > http://pwscf.org/mailman/listinfo/pw_forum
>>> >
>>>
>>> --
>>> ----------------------------------------------------------------------
>>> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
>>> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>>> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>> _______________________________________________
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>
>
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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
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