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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