Re: [Pw_forum] "nproc_ortho > 1 not yet implemented" in projwfc.x run

[H. Lee]

Dear Prof. Paolo:

Thank you very much for your kindly reply.

> does this happen also if you do not specify anything for
> nproc_ortho (or nproc_diag, they are the same), or if you
> specify nproc_ortho=1, in the command line for projwfc.x?

I didn't specify nproc_ortho. It seems that mp_startup or something
automatically set this value according to the number of cores used in
calculation.
In my case, 6 cores set nproc_ortho=1, but 8 cores set nproc_ortho not
equal to 1.

>It is possible to run most calculations done by projwfc.x
>using distributed matrices and parallel diagonalization. This
>is useful for large systems where Nband*Nband matrices may be
>very large and not fit into memory.

Yes, I know. To my knowledge, currently only projwave without noncollinear
case has been implemented to use distributed matrices.

>This possibility however does not exist for case "tdosinboxes".
>Likely there is no need to stop the code, though. Just modify
>the part of code listed below and try:
>  IF ( tdosinboxes ) THEN
> IF( nproc_ortho > 1 ) THEN
>CALL errore ('do_projwfc', 'nproc_ortho > 1 not yet
>implemented', 1)
> ELSE
>CALL projwave_boxes (filpdos, filproj, n_proj_boxes, irmin,
>irmax, plotboxes)
> ENDIF
>  ELSE
>...
>  ENDIF

Yes. I also worked around this problem by modifying this part.

Regards.

On Fri, Mar 13, 2015 at 3:06 PM, Paolo Giannozzi 
wrote:

> On Thu, 2015-03-12 at 16:26 +0100, H. Lee wrote:
>
> > When I set tdosinboxes = .true. and use multi-cores,
> > projwfc.x run in QE v5.1.1 compiled with Scalapack
> > results in the following error:
> > nproc_ortho > 1 not yet implemented
>
> does this happen also if you do not specify anything for
> nproc_ortho (or nproc_diag, they are the same), or if you
> specify nproc_ortho=1, in the command line for projwfc.x?
>
> It is possible to run most calculations done by projwfc.x
> using distributed matrices and parallel diagonalization. This
> is useful for large systems where Nband*Nband matrices may be
> very large and not fit into memory.
>
> This possibility however does not exist for case "tdosinboxes".
> Likely there is no need to stop the code, though. Just modify
> the part of code listed below and try:
>   IF ( tdosinboxes ) THEN
>  IF( nproc_ortho > 1 ) THEN
> CALL errore ('do_projwfc', 'nproc_ortho > 1 not yet
> implemented', 1)
>  ELSE
> CALL projwave_boxes (filpdos, filproj, n_proj_boxes, irmin,
> irmax, plotboxes)
>  ENDIF
>   ELSE
> ...
>   ENDIF
>
> Paolo
>
> >
> > But, to my understanding, nproc_ortho is related to the
> > parallelization in iterative diagonalization through distributed
> > matrices using Scalapack.
> >
> >
> > Thus, the check of nproc_ortho seems to be irrelevant in the
> > subroutine relating to tdosinboxes (projwfc_box.f90).
> >
> >
> > Do I misunderstand something?
> >
> >
> > Regards.
> > ___
> > Pw_forum mailing list
> > Pw_forum@pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
>  Paolo Giannozzi, Dept. Chemistry,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
> ___
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Re: [Pw_forum] "nproc_ortho > 1 not yet implemented" in projwfc.x run

[Paolo Giannozzi]

On Thu, 2015-03-12 at 16:26 +0100, H. Lee wrote:

> When I set tdosinboxes = .true. and use multi-cores,
> projwfc.x run in QE v5.1.1 compiled with Scalapack 
> results in the following error:
> nproc_ortho > 1 not yet implemented

does this happen also if you do not specify anything for 
nproc_ortho (or nproc_diag, they are the same), or if you 
specify nproc_ortho=1, in the command line for projwfc.x?

It is possible to run most calculations done by projwfc.x
using distributed matrices and parallel diagonalization. This
is useful for large systems where Nband*Nband matrices may be
very large and not fit into memory.

This possibility however does not exist for case "tdosinboxes".
Likely there is no need to stop the code, though. Just modify
the part of code listed below and try:
  IF ( tdosinboxes ) THEN
 IF( nproc_ortho > 1 ) THEN
CALL errore ('do_projwfc', 'nproc_ortho > 1 not yet
implemented', 1)
 ELSE
CALL projwave_boxes (filpdos, filproj, n_proj_boxes, irmin,
irmax, plotboxes)
 ENDIF
  ELSE
...
  ENDIF

Paolo

> 
> But, to my understanding, nproc_ortho is related to the
> parallelization in iterative diagonalization through distributed
> matrices using Scalapack.
> 
> 
> Thus, the check of nproc_ortho seems to be irrelevant in the
> subroutine relating to tdosinboxes (projwfc_box.f90).
> 
> 
> Do I misunderstand something?
> 
> 
> Regards.
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 
 Paolo Giannozzi, Dept. Chemistry, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 

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[Pw_forum] jumps in bandstructure

[Mohammad Sandoghchi]

Maybe you can get better results by using no_overlap=.true. option in the
input file of bands.x.
see INPUT_BANDS.html in DOC folder.

Mohammad
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Re: [Pw_forum] Problems in gipaw EFG calculations

[Filippo Spiga]

On Mar 9, 2015, at 6:05 PM, Paolo Giannozzi  wrote:
> Just in case: try to replace the automatic array
>  complex(dp) :: psic(dffts%nnr)
> with an allocatable array. Sometimes large automatic arrays fill the
> stack and cause strange crash.

Or try:

ulimit -s unlimited

But make psic allocatable is indeed a more elegant solution.

F

--
Mr. Filippo SPIGA, M.Sc.
http://filippospiga.info ~ skype: filippo.spiga

«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert

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