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
