[QE-users] wavefunctions writing
Ivo Batistic
ivo at phy.hr
Wed Dec 4 14:45:25 CET 2019
Hi Paolo and Pietro,
Just for you to know how things got resolved.
After I have made the changes that Pietro had suggested,
the calculations crashed with no message.
OK, I cannot restart the job, but two weeks are not lost.
The already calculated energies were saved in
the file data-file-schema.xml.
I extracted k-points where energies were zero (not set),
and in order to create a list of k-points for 'bands' type of calculation.
I erased the existing wavefunction files, making more disk space
for new wavefunctions, and I started a new job, (with disk_io='medium').
And I hope I will be able to merge the new data with old one.
(in data-file-schema.xml?)
Thank you all very much.
And my best regards
Ivo Batistic
Department of Physics
Faculty of Science, University of Zagreb
03. 12. 2019. u 19:38, Paolo Giannozzi je napisao/la:
> I am not sure I understand the situation: are only eigenvalues required?
> if so, there should be a *.xml file that contains already computed
> eigenvalues. You may just compute the remaining k-points and make a merge.
>
> For future reference: disk_io='none' does not write the xml file, but it
> is sufficient to move the first instruction in "punch.f90":
> IF (io_level < 0 ) RETURN
> after
> CALL pw_write_schema( only_init, wf_collect )
> Maybe this should actually be the default behavior for disk_io='none'.
> In case you are young and wondering where this funny name "punch" comes
> from: it is a relict of the era of "punched cards"
>
> Paolo
>
> On Tue, Dec 3, 2019 at 12:09 PM Pietro Delugas <pdelugas at sissa.it
> <mailto:pdelugas at sissa.it>> wrote:
>
> 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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>
> --
> 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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