<div dir="ltr">Hi Paolo!<div><br></div><div>in pola_lanczos.f90</div><div>If I move the </div><div><br></div><div>#if defined(__SCALAPACK)<br></div><div><br></div><div>just after the type declaration</div><div><br></div><div> INTEGER, EXTERNAL :: indxg2l,indxg2p</div><div> REAL(kind=DP), EXTERNAL :: ddot</div><div> REAL(kind=DP) :: sca</div><div> INTEGER :: desc_a(9),desc_b(9)</div><div><br></div><div>the warning disappear. It seems that the subroutine is never called in my case (no scalapack)</div><div><br></div><div>On the other hand in the code o_1psi.f90, line 1184</div><div><br></div><div>call o_1psi_gamma( numv, v_states, psi1, psi2)<br></div><div><br></div><div>should not be:</div><div><br></div><div>call o_1psi_gamma_real( numv, v_states, psi1, psi2)<br></div><div><br></div><div>All the best,</div><div><br></div><div>Carlo</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2017-05-16 19:55 GMT+02:00 Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi Carlo<br>
<span class=""><br>
On Tue, May 16, 2017 at 6:08 PM, Carlo Nervi <<a href="mailto:carlo.nervi@unito.it">carlo.nervi@unito.it</a>> wrote:<br>
<br>
> in Modules: Warning: Nonexistent include directory '../ELPA/src'<br>
<br>
</span>Nonrelevant problem<br>
<span class=""><br>
> Warning: Type mismatch in argument 'state1' at (1); passed COMPLEX(8) to<br>
> REAL(4)<br>
<br>
</span>this may or may not be a problem. I find more worrying that a code<br>
that is supposed to be double precision everywhere seems to contain<br>
single-precision variables<br>
<span class=""><br>
> and this:<br>
><br>
> o_1psi.f90:1184:52:<br>
><br>
> call o_1psi_gamma( numv, v_states, psi1, psi2)<br>
> 1<br>
> Warning: Missing actual argument for argument 'l_freq' at (1)<br>
><br>
> are anomalous.<br>
<br>
</span>definitely so.<br>
<span class=""><br>
> Could be these the reasons?<br>
<br>
</span>for the error reported at the beginning of this thread? no, that one<br>
is due to a missing deallocation, or to a repeated allocation (routine<br>
called more than once, variable allocated every time and not<br>
deallocated meanwhile). Sometimes this kind of errors may go unnoticed<br>
and produce memory leaks.<br>
<span class=""><br>
> I checked the code and apparently all is okay (I even move the subroutine<br>
> orthonormalize_two_manifolds_<wbr>scalapack() before its use, but does not help.<br>
> gfortran bug?<br>
<br>
</span>or subroutine never called?<br>
<span class=""><br>
> The subroutine is called also from self_lanczos.f90, but this is not giving<br>
> any errors like the following?<br>
> Note: The following floating-point exceptions are signalling:<br>
> IEEE_DIVIDE_BY_ZERO<br>
> Note: The following floating-point exceptions are signalling:<br>
> IEEE_DIVIDE_BY_ZERO IEEE_DENORMAL<br>
> Note: The following floating-point exceptions are signalling:<br>
> IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL<br>
<br>
</span>IEEE_DIVIDE_BY_ZERO and IEEE_OVERFLOW_FLAG are serious;<br>
IEEE_UNDERFLOW_FLAG and IEEE_DENORMAL are not.<br>
<br>
The expert of GWL is another Paolo, not me, so there isn't much else I can say.<br>
<span class="HOEnZb"><font color="#888888"><br>
Paolo<br>
</font></span><div class="HOEnZb"><div class="h5"><br>
><br>
> Carlo<br>
><br>
><br>
><br>
><br>
> 2017-05-16 16:02 GMT+02:00 Mortaza Aghtar <<a href="mailto:meisam.a63@gmail.com">meisam.a63@gmail.com</a>>:<br>
>><br>
>><br>
>> Dear All,<br>
>><br>
>> I want to run GW calculations for boron-nitride sheet. First I ran a scf<br>
>> calculation<br>
>> for only the gamma point. Then I ran pw4gww.x to get the wannier's<br>
>> matrices. But<br>
>> after some steps I get this error in the log file:<br>
>><br>
>> ----<br>
>> forrtl: severe (151): allocatable array is already allocated<br>
>> Image PC Routine Line Source<br>
>> pw4gww.x 0000000000A998FB Unknown Unknown<br>
>> Unknown<br>
>> pw4gww.x 000000000048011D matrix_wannier_ga 274<br>
>> matrix_wannier_gamma.f90<br>
>> pw4gww.x 000000000042B848 go_wannier_ 104<br>
>> wannier.f90<br>
>> pw4gww.x 0000000000412A02 produce_wannier_g 216<br>
>> produce_wannier_gamma.f90<br>
>> pw4gww.x 000000000040D707 MAIN__ 494<br>
>> pw4gww.f90<br>
>> pw4gww.x 000000000040C7DE Unknown Unknown<br>
>> Unknown<br>
>> libc.so.6 00007F0EB0E1DB35 Unknown Unknown<br>
>> Unknown<br>
>> pw4gww.x 000000000040C6E9 Unknown Unknown<br>
>> Unknown<br>
>> -----<br>
>><br>
>> All the calculations are in parallel for the wave functions.<br>
>><br>
>> Thank you in advance.<br>
>><br>
>> Regards,<br>
>> Mortaza<br>
>><br>
>><br>
>> Dr Mortaza Aghtar<br>
>> Postdoctoral research fellow<br>
>> Ulm University,<br>
>> Germany<br>
>><br>
>><br>
>><br>
>><br>
>><br>
>> ______________________________<wbr>_________________<br>
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>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br>
><br>
><br>
><br>
><br>
> --<br>
><br>
> ------------------------------<wbr>------------------------------<br>
> Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it">carlo.nervi@unito.it</a> Tel:<a href="tel:%2B39%200116707507%2F8" value="+3901167075078">+39 0116707507/8</a><br>
> Fax: <a href="tel:%2B39%200116707855" value="+390116707855">+39 0116707855</a> - Dipartimento di Chimica, via<br>
> P. Giuria 7, 10125 Torino, Italy. <a href="http://lem.ch.unito.it/" rel="noreferrer" target="_blank">http://lem.ch.unito.it/</a><br>
><br>
><br>
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<br>
--<br>
</div></div><span class="im HOEnZb">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><pre>------------------------------------------------------------
Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a> <a>Tel:+39</a> 0116707507/8
Fax: +39 0116707855 - Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy. <a href="http://lem.ch.unito.it/" target="_blank">http://lem.ch.unito.it/</a><br></pre></div></div>
</div>