[QE-users] wavefunctions writing

[Ivo Batistic]

Hi Pietro,

Let me just explain the situation:

* I have started nscf run two weeks ago with disk_io='medium',
* Few day ago I have noticed that disk is almost full,
   so, I have suspended calculations, (prefix.EXIT)
* and I want to restart (and not to lose two weeks)
   but without wavefunctions writing.

I do not know can I restart job with a different disk_io.
Replace value in *.xml files?

So I stick with disk_io  = 'medium'.

OK, regarding your suggestion,

I cannot find io_level at line 57 (QE-6.3?).

The closest not commented line is 61:

CALL open_buffer( iunwfc, 'wfc', nwordwfc, io_level, exst_mem, exst_file )

where I can replace io_level with zero.
Is this what you meant?

Ivo

PS: similar line at QE-6.4.1 code base is at line 54!

03. 12. 2019. u 11:18, Pietro Delugas je napisao/la:
> Hello Ivo
> 
> if you use disk_io = 'low' and verbosity = 'high' the program should 
> print the band structure in output and avoid the usage of scratch files, 
> the return in io_base preventing the printout of collected wavefunctions.
> 
> If instead you want to use disk_io  = 'medium' you can try to replace 
> io_levelat  line 57 ofPW/src/wfcinit.f90with a 0.
> 
> hope it helps
> 
> greetings - Pietro
> 
> 
> On 03/12/19 10:49, Ivo Batistic wrote:
>>
>> Thanks very much Pietro,
>>
>> I have checked and
>> this indeed prevents wavefunctions writing in
>> the final stage, in prefix.save directory.
>>
>> However, if one use disk_io='medium',
>> there are temporary files for wavefunction storage
>> in working directory,
>> prefix.wfcN
>> which at each step (k-point) grow bigger.
>>
>> Is there any magic, like RETURN, to prevent
>> wavefuctions writing in these temporary files.
>>
>> I would be very  grateful for this info.
>>
>> Best regards
>>
>> Ivo B.
>>
>> Department of Physics
>> Faculty of Science, University of Zagreb
>>
>>
>> 02. 12. 2019. u 11:18, Pietro Delugas je napisao/la:
>>> Hi Ivo
>>>
>>> quick and dirty: just put a RETURN statement in Modules/io_base.f90  
>>> at line 74 or there around and then recompile pw.x. Obviously once 
>>> done remember to remove it ;)
>>>
>>>
>>> for a more durable implementation one could add more modulation in 
>>> disk_io strings ...
>>>
>>> hope it helps
>>>
>>> regards - Pietro
>>>
>>> On 02/12/19 11:03, Ivo Batistic wrote:
>>>> Hi to QE developers,
>>>>
>>>> Is is possible to disable wavefunctions writing
>>>> in nscf calculations.
>>>> for Fermi-surface calc, afterwards.
>>>>
>>>> (in QE-6.3 if it is version dependent)
>>>>
>>>> disk_io='none' is not an option, since
>>>> it does suppress also writing of the energies.
>>>>
>>>> I. Batistić
>>>>
>>>> Department of Physics
>>>> Faculty of Science, University of Zagreb
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>>>
>>> _______________________________________________
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>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
> 
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>