[QE-users] wavefunctions writing

[Ivo Batistic]

The single or few wavefunctions can fit in the memory,
but not entire set.

I am certain that there is no useful information in
the temporary stored wavefunctions. Their reading
would take huge amount time (hundread GB).
The pw.x just fill disk with new calculated wavefunctions,
and then start doing calc for new k-point.

Ivo B.

03. 12. 2019. u 11:33, Pietro Delugas je napisao/la:
> P.S.
> 
> be aware that if the wavefunctions are not saved to disk they are stored 
> in memory and if they are too many for the disk I kind of guess they 
> will be too many for the memory as well.
> 
> 
> On 03/12/19 11:18, Pietro Delugas wrote:
>>
>> 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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>>>
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>>
>> _______________________________________________
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> 
> _______________________________________________
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