[Q-e-developers] A few questions about implementing qe post-processing

[Ye Luo]

Thank you a lot, Paolo.
3) as you pointed out that the numbers are read from xml file. I just found
that I was quoting those variables before the read_file. After fixing it,
everything goes right.

Cheers,
Ye

===================
Ye Luo, Ph.D.
Leadership Computing Facility
Argonne National Laboratory

2016-08-25 13:00 GMT-05:00 Paolo Giannozzi <paolo.giannozzi at uniud.it>:

> 1) correct
> 2) correct
> 3) this doesn't sound right to me: the data-file.xml file is also
> overwritten with new data, I think. We have to check.
> 4) different compilers may have different ideas on how to deal with "print
> *", "write(*,...)", "write(0,...)". The BG/Q in particular is a rather
> special machine. There is some (partly obsolete) info in
> Modules/error_handler.f90
>
> Paolo
>
> On Thu, Aug 25, 2016 at 7:25 PM, Ye Luo <xw111luoye at gmail.com> wrote:
>
>> Hi QE developers,
>>
>> I'm working on improving the interface program pw2qmcpack and I've a few
>> questions.
>>
>> Usually we do scf->nscf->pw2qmcpack to get the final WF file. I need qe
>> expert to help me understanding better the pw.x behavior.
>> Assuming wf_collect=.false.
>> I mean "parallel setup" by procs and k-pools. Only 1 image is used.
>>
>> 1, It is not required to run the nscf with the same parallel setup as the
>> scf run. I tried, it seems working well. nscf doesn't need WF but density,
>> right?
>> 2, If I use a complete different list of k points and use different
>> parallel setup for the nscf. The WF stored in "*.wfc?" in the out
>> directory  will be the one correspond to nscf run because the WF of scf run
>> is overwritten by nscf run. It seems so, but please confirm.
>> 3, The following pw2qmcpack run needs to load the WF from the last nscf
>> run. I'd like to add gatekeeping code to check whether the converter is run
>> with the same parallel setup as the last nscf run. I tried checking
>> nproc_pool_file as the postproc.f90. It seems that this variable keeps the
>> original value from scf run rather than nscf run. So is there a way to
>> access the last nscf paralle setup?
>> 4, I noticed that when I tried to write(*,*) from the first MPI task
>> associated to a pool. I got the contents on Intel build but not on BG/Q. It
>> is not critical but introduce difficulty to print out some debug info. I
>> feel strange that the same code show different behaviors. If you know the
>> reason, please explain it.
>>
>> Thanks a lot!
>>
>> Ye
>>
>> ===================
>> Ye Luo, Ph.D.
>> Leadership Computing Facility
>> Argonne National Laboratory
>>
>> _______________________________________________
>> Q-e-developers mailing list
>> Q-e-developers at qe-forge.org
>> http://qe-forge.org/mailman/listinfo/q-e-developers
>>
>>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
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