[Pw_forum] problem during pw4gww.x calculations

[Paolo Giannozzi]

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/
>
>
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-- 
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