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