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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_______________________________________________
Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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