[QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff

[Raphael Longuinhos Monteiro Lobato]

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,
>>>>>
>>>>>
>>>>
>>>
>>
>