[QE-users] wavefunctions writing

[Paolo Giannozzi]

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> 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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