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

Pietro Davide Delugas pdelugas at sissa.it
Fri Mar 29 09:02:42 CET 2019


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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