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