[Pw_forum] problem during pw4gww.x calculations

[Carlo Nervi]

Hi Paolo!

in pola_lanczos.f90
If I move the

#if defined(__SCALAPACK)

just after the type declaration

  INTEGER, EXTERNAL :: indxg2l,indxg2p
  REAL(kind=DP), EXTERNAL :: ddot
  REAL(kind=DP) :: sca
  INTEGER :: desc_a(9),desc_b(9)

the warning disappear. It seems that the subroutine is never called in my
case (no scalapack)

On the other hand in the code o_1psi.f90, line 1184

call o_1psi_gamma( numv, v_states, psi1, psi2)

should not be:

call o_1psi_gamma_real( numv, v_states, psi1, psi2)

All the best,

Carlo


2017-05-16 19:55 GMT+02:00 Paolo Giannozzi <p.giannozzi at gmail.com>:

> Hi Carlo
>
> On Tue, May 16, 2017 at 6:08 PM, Carlo Nervi <carlo.nervi at unito.it> wrote:
>
> > in Modules: Warning: Nonexistent include directory '../ELPA/src'
>
> Nonrelevant problem
>
> > Warning: Type mismatch in argument 'state1' at (1); passed COMPLEX(8) to
> > REAL(4)
>
> this may or may not be a problem. I find more worrying that a code
> that is supposed to be double precision everywhere seems to contain
> single-precision variables
>
> > and this:
> >
> > o_1psi.f90:1184:52:
> >
> >        call o_1psi_gamma( numv, v_states, psi1, psi2)
> >                                                     1
> > Warning: Missing actual argument for argument 'l_freq' at (1)
> >
> > are anomalous.
>
> definitely so.
>
> > Could be these the reasons?
>
> for the error reported at the beginning of this thread? no, that one
> is due to a missing deallocation, or to a repeated allocation (routine
> called more than once, variable allocated every time and not
> deallocated meanwhile). Sometimes this kind of errors may go unnoticed
> and produce memory leaks.
>
> > I checked the code and apparently all is okay (I even move the subroutine
> > orthonormalize_two_manifolds_scalapack() before its use, but does not
> help.
> > gfortran bug?
>
> or subroutine never called?
>
> > The subroutine is called also from self_lanczos.f90, but this is not
> giving
> > any errors like the following?
> > Note: The following floating-point exceptions are signalling:
> > IEEE_DIVIDE_BY_ZERO
> > Note: The following floating-point exceptions are signalling:
> > IEEE_DIVIDE_BY_ZERO IEEE_DENORMAL
> > Note: The following floating-point exceptions are signalling:
> > IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
>
> IEEE_DIVIDE_BY_ZERO and IEEE_OVERFLOW_FLAG are serious;
> IEEE_UNDERFLOW_FLAG and IEEE_DENORMAL are not.
>
> The expert of GWL is another Paolo, not me, so there isn't much else I can
> say.
>
> Paolo
>
> >
> > Carlo
> >
> >
> >
> >
> > 2017-05-16 16:02 GMT+02:00 Mortaza Aghtar <meisam.a63 at gmail.com>:
> >>
> >>
> >> Dear All,
> >>
> >> I want to run GW calculations for boron-nitride sheet. First I ran a scf
> >> calculation
> >> for only the gamma point. Then I ran pw4gww.x to get the wannier's
> >> matrices. But
> >> after some steps I get this error in the log file:
> >>
> >> ----
> >> forrtl: severe (151): allocatable array is already allocated
> >> Image              PC                Routine            Line
> Source
> >> pw4gww.x           0000000000A998FB  Unknown               Unknown
> >> Unknown
> >> pw4gww.x           000000000048011D  matrix_wannier_ga         274
> >> matrix_wannier_gamma.f90
> >> pw4gww.x           000000000042B848  go_wannier_               104
> >> wannier.f90
> >> pw4gww.x           0000000000412A02  produce_wannier_g         216
> >> produce_wannier_gamma.f90
> >> pw4gww.x           000000000040D707  MAIN__                    494
> >> pw4gww.f90
> >> pw4gww.x           000000000040C7DE  Unknown               Unknown
> >> Unknown
> >> libc.so.6          00007F0EB0E1DB35  Unknown               Unknown
> >> Unknown
> >> pw4gww.x           000000000040C6E9  Unknown               Unknown
> >> Unknown
> >> -----
> >>
> >> All the calculations are in parallel for the wave functions.
> >>
> >> Thank you in advance.
> >>
> >> Regards,
> >> Mortaza
> >>
> >>
> >> Dr Mortaza Aghtar
> >> Postdoctoral research fellow
> >> Ulm University,
> >> Germany
> >>
> >>
> >>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> >
> > --
> >
> > ------------------------------------------------------------
> > Prof. Carlo Nervi carlo.nervi at unito.it  Tel:+39 0116707507/8
> > Fax: +39 0116707855      -      Dipartimento di Chimica, via
> > P. Giuria 7, 10125 Torino, Italy.    http://lem.ch.unito.it/
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> 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
> _______________________________________________
> Pw_forum mailing list
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> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 

------------------------------------------------------------
Prof. Carlo Nervi carlo.nervi at unito.it  Tel:+39 0116707507/8
Fax: +39 0116707855      -      Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy.    http://lem.ch.unito.it/
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