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<p><font size="-1">in qe-6.5Beta it is at line 56 but yes that's the
line. </font></p>
<p>you can restart the job with a different io just specifying it in
the namelist. <br>
</p>
<p>Be aware that you could encounter memory issues. <br>
</p>
<div class="moz-cite-prefix">On 03/12/19 11:52, Ivo Batistic wrote:<br>
</div>
<blockquote type="cite"
cite="mid:7cda4237-e10d-0770-59c5-2292b580b385@phy.hr">
<br>
Hi Pietro,
<br>
<br>
Let me just explain the situation:
<br>
<br>
* I have started nscf run two weeks ago with disk_io='medium',
<br>
* Few day ago I have noticed that disk is almost full,
<br>
so, I have suspended calculations, (prefix.EXIT)
<br>
* and I want to restart (and not to lose two weeks)
<br>
but without wavefunctions writing.
<br>
<br>
I do not know can I restart job with a different disk_io.
<br>
Replace value in *.xml files?
<br>
<br>
So I stick with disk_io = 'medium'.
<br>
<br>
OK, regarding your suggestion,
<br>
<br>
I cannot find io_level at line 57 (QE-6.3?).
<br>
<br>
The closest not commented line is 61:
<br>
<br>
CALL open_buffer( iunwfc, 'wfc', nwordwfc, io_level, exst_mem,
exst_file )
<br>
<br>
where I can replace io_level with zero.
<br>
Is this what you meant?
<br>
<br>
Ivo
<br>
<br>
PS: similar line at QE-6.4.1 code base is at line 54!
<br>
<br>
03. 12. 2019. u 11:18, Pietro Delugas je napisao/la:
<br>
<blockquote type="cite">Hello Ivo
<br>
<br>
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.
<br>
<br>
If instead you want to use disk_io = 'medium' you can try to
replace io_levelat line 57 ofPW/src/wfcinit.f90with a 0.
<br>
<br>
hope it helps
<br>
<br>
greetings - Pietro
<br>
<br>
<br>
On 03/12/19 10:49, Ivo Batistic wrote:
<br>
<blockquote type="cite">
<br>
Thanks very much Pietro,
<br>
<br>
I have checked and
<br>
this indeed prevents wavefunctions writing in
<br>
the final stage, in prefix.save directory.
<br>
<br>
However, if one use disk_io='medium',
<br>
there are temporary files for wavefunction storage
<br>
in working directory,
<br>
prefix.wfcN
<br>
which at each step (k-point) grow bigger.
<br>
<br>
Is there any magic, like RETURN, to prevent
<br>
wavefuctions writing in these temporary files.
<br>
<br>
I would be very grateful for this info.
<br>
<br>
Best regards
<br>
<br>
Ivo B.
<br>
<br>
Department of Physics
<br>
Faculty of Science, University of Zagreb
<br>
<br>
<br>
02. 12. 2019. u 11:18, Pietro Delugas je napisao/la:
<br>
<blockquote type="cite">Hi Ivo
<br>
<br>
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 ;)
<br>
<br>
<br>
for a more durable implementation one could add more
modulation in disk_io strings ...
<br>
<br>
hope it helps
<br>
<br>
regards - Pietro
<br>
<br>
On 02/12/19 11:03, Ivo Batistic wrote:
<br>
<blockquote type="cite">Hi to QE developers,
<br>
<br>
Is is possible to disable wavefunctions writing
<br>
in nscf calculations.
<br>
for Fermi-surface calc, afterwards.
<br>
<br>
(in QE-6.3 if it is version dependent)
<br>
<br>
disk_io='none' is not an option, since
<br>
it does suppress also writing of the energies.
<br>
<br>
I. Batistić
<br>
<br>
Department of Physics
<br>
Faculty of Science, University of Zagreb
<br>
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