Yes you are right.
reduce_io shouldn't be used anymore in ph.x input
Pietro
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,
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
