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 <[email protected]>: > Hi Carlo > > On Tue, May 16, 2017 at 6:08 PM, Carlo Nervi <[email protected]> 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 <[email protected]>: > >> > >> > >> 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 > >> [email protected] > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > > > -- > > > > ------------------------------------------------------------ > > Prof. Carlo Nervi [email protected] 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 > > [email protected] > > 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------------------------------------------------------ Prof. Carlo Nervi [email protected] 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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