[Wien] Problem with libiomp5.so and error messages that disappear and do not stop the calculation

[Marco Polo Jimenez]

Thanks for the help. I will try it.

El mar, 5 sept 2023 a la(s) 00:12, Peter Blaha (peter.blaha at tuwien.ac.at)
escribió:

> In addition to what Jan already answered:
>
> > I am running WIEN2k version 23.2 on a machine with Ubuntu 22.04.3,
> > 6.2.0-31-generic Linux Kernel, OpenMP and gfortran+openblas because
> > according to the user guide (section 11.1.1) FFTW3, ELPA and LIBXC will
> > most probably work only with gfortran and not with ifort.
>
> This statement concerns the libraries which come with Ubuntu. All those
> libraries are compiled using gcc and gfortran and thus not compatible
> with ifort.
> When you want to use ifort, you need to compile these libraries
> yourself, which is not terrible complicated (see UG, Installation).
>
> > By the way, when I made the volume optimization (constant a:b:c ratio)
> > at the start it appeared the message “Error in LAPW0” in lapw0.error
> > file but that did not stop the calculation, at the end the message had
> > disappeared and there were not more hints about an error in
> > case.dayfileor STDOUTfiles. In fact I could even plot the curve of
> > energy versus volume.
>
> This is the "normal" behavior in WIEN2k. When a program is started, an
> error message is written into program.error and when te programs
> finishes regularely, the message will be deleted and empy error files
> remain. So nothing to worry.
> > --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -------------------------------------------------------------------------
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