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 <paolo.gianno...@uniud.it> 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&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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