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 <[email protected]
<mailto:[email protected]>> 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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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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