Hi
at a quick glance the reduce_io affects only io_level of the band
structure calculation started by run_nscf, so yes no problem in any case
for which band structure calculation is not performed.
I should have neutralized the problem in the delvopment version, now
reduce_io sets to 1 io_level of band computations, the issue is solved,
reduce_io is now kind of useless but doesn't hurt.
If you want to continue doing testing on the subject you are welcome,
but you should use the development version ( and yes update the subject )
thanks and regards - Pietro
On 03/28/2019 09:47 PM, Raphael Longuinhos Monteiro Lobato wrote:
Hi,
On 3/27/19 12:02 PM, Pietro Davide Delugas wrote:
Yes you are right.
reduce_io shouldn't be used anymore in ph.x input
Pietro
I'm doing some more tests and will report soon another time ... but in
short:
It seems that the flag reduce_io leads to error only in single-q,
not-Gamma calculation. You can use it in single-q, at Gamma, and on
any q when in dispersion mode, within grid approach).
Should I open another thread (sorry if I'm mixing different subjects)
... or reduce_io will be "DEPRECATED" from now, and I should stop
boring you guys.
Best,
On 03/26/2019 05:11 PM, Raphael Longuinhos Monteiro Lobato wrote:
Hi,
On 3/26/19 1:02 PM, Pietro Davide Delugas wrote:
sorry are you still talking of ph.x with grid as in the beginning
of the thread or ph.x in general ?
I guess (maybe, I wrong about it) it is for both cases, as the wfcs
and bands computed when ph.x calls pw.x, data necessary for
perturbation, are not saved in disk (in /scratch/_ph0/), nor in RAM
(or maybe, it is in the RAM, but the codes looks for data in disk).
Best,
On 03/26/2019 04:39 PM, Raphael Longuinhos Monteiro Lobato wrote:
Hi,
On 3/26/19 11:26 AM, Pietro Davide Delugas wrote:
I don't know whether the fact that the restart does not work with
reduce_io = .true. may be considered as a bug or as a feature.
But as it is, I guess there is no way to use the reduce_io true.
In my case, there is no recover = .true. (a restart) in the input:
ph0
&inputph
prefix='test',
reduce_io = .true.
trans =.true.
outdir='scratch',
fildyn='test.dyn',
/
0.009443 0.016356 0.000000
And the output (main parts, I guess):
Program PHONON v.6.4 starts on 26Mar2019 at 9:33: 7
Reading data from directory:
scratch/acnl1.save/
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
The code is running with the 2D cutoff
Calculation of q = 0.0094430 0.0163560 0.0000000
Subspace diagonalization in iterative solution of the
eigenvalue problem:
a serial algorithm will be used
Title:
ph0
The potential is recalculated from file :
scratch/_ph0/acnl1.save/charge-density
Starting wfcs are 16 atomic wfcs
End of band structure calculation
ph0
Computing dynamical matrix for
q = ( 0.0094430 0.0163560 0.0000000 )
Error in routine openfilq (1):
file acnl1.wfc not found
When commenting the reduce_io, all goes normal; it continues the
"Computing dynamical matrix for" and computes the phonon frequencies.
Best,
In the second case we should warn the user about it in the
documentation
On 03/26/2019 02:58 PM, Raphael Longuinhos Monteiro Lobato wrote:
Hi,
On 3/26/19 10:32 AM, Pietro Davide Delugas wrote:
sorry but your message is painfully impervious ...
Sorry ...
do I understand correctly that at the moment, the only issue
is that at restart ph fails when the reduce_io flag is set to
true.
Is it right ?
Yes, because when the reduce_io is true, the code do not save
the bands and wfcs in the RAM, and the dfpt step ends with
Error in routine openfilq (1):
file acnl1.wfc not found
After recalculate the bands, in the part
The potential is recalculated from file :
scratch/_ph0/acnl1.save/charge-density
there is no:
Writing output data file acnl1.save/
As there is when the reduce io is false.
Best,
Pietro
On 03/26/2019 02:16 PM, Raphael Longuinhos Monteiro Lobato wrote:
Hi,
I just compiled the q-e-dev to try the changes from
https://gitlab.com/QEF/q-e/issues/102
It appears some things are missing (could be may fault). The
scf (wf_collect false, 2D) wrote the wfcs, xml and bands on
scratch. The ph0(reduce_io true, single-q out Gamma) created
the phsave and save in _ph0, and copied only charge.dat to
_ph0/save; no wfcs, nor xml in _ph0.In the phout, there is no
"failed retrieving info from xml", it found the bands in
scratch/save and printed (reading from /scratch/xml? as there
is no xml in _ph0?) it is a 2D calc. It built the pot from
_ph0/save (the charge.dat is there) did the scf, but forgot to
write the wfcs from this scf (and apparently, did not stored
it on RAM) ... going on, the dfpt step could not find the .wfc
(is it a miss behave of the reduce io flag? previously, in a
single calculation with reduce io flag it did not happen). I
repeated the ph0 with the reduce io flag commented, and as
results: the wfc are in _ph0, the xml in _ph0/save, after the
phx calls pwx to calc the bands it wrote it, and the dfpt now
finds the wfcs.
Best,
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