[QE-users] wavefunctions writing

[Pietro Delugas]

in qe-6.5Beta it is at line 56 but yes that's the line.

you can restart the job with a different io just specifying it in the 
namelist.

Be aware that you could encounter memory issues.

On 03/12/19 11:52, Ivo Batistic wrote:
>
> 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 
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>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX 
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>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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