[Pw_forum] wf_collect and postprocessing

[Manjusha Chugh]

Dear Prof. Paolo

I have figured out that pp.x can be run on different number of processors
than what have been used for scf and nscf calculations, but projwfc.x
cannot. If one has to use both of these post-processing tools, what he/she
should do? Should not use wf_collect option at all or is there any other
way ?

Thanks
Manjusha
PhD Student
IIT Kanpur, India


Manjusha


On Tue, Jul 28, 2015 at 3:42 PM, Manjusha Chugh <chughmanjusha at gmail.com>
wrote:

> Thanks for your reply Prof. Paolo
>
> I am using espresso-5.0.2
>
> Manjusha
> PhD Student
> IIT Kanpur, India
>
>
> On Tue, Jul 28, 2015 at 2:02 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
>> The postprocessing code figures out whether wavefunctions are "collected"
>> or "distributed" and acts accordingly. Which code version are you using?
>>
>> Paolo
>>
>> On Tue, Jul 28, 2015 at 10:26 AM, Manjusha Chugh <chughmanjusha at gmail.com
>> > wrote:
>>
>>> Dear all
>>>
>>> I am using the option wf_collect in my input file for scf calculation
>>> for a system having 240 atoms, in order to collect the wave functions from
>>> different processors to one place. I am doing this so that for any
>>> postprocessing, I can use less number of processors than I had used for scf
>>> and nscf calculations.
>>>
>>> But when I run pp.x to generate a .cube file, my job is crashing with
>>> the error :
>>>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>      task #         8
>>>      from openfil_pp : error #         1
>>>      file 12scf.wfc not found
>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>
>>> It is not finding the wfc files in the outdir. It would be so because
>>> all the wfc had been collected.
>>>
>>> If I do not use wf_collect option, then the above error will go, but I
>>> have to use same number of processors (quite large) as used for scf and
>>> nscf calculations. But, I do not want to wait in the queue for
>>> post-processing also. Is there any solution for this?
>>>
>>> Manjusha
>>> PhD Student
>>> IIT Kanpur, India
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>> _______________________________________________
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>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
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