[Wien] gfortran compilation and run problems for 19.1

[Peter Blaha]

I can confirm the lapw2 problem with gfortran.

According to the Fortran standard, you can specify status=scratch, but 
then you MUST NOT specify a "FILE=...". (ifort can handle this easily).

You can edit x_lapw and remove the line with unit 15 in the lapw2: 
section  (search for lapw2:, then go down until you find

  15,'GaAs.tmp', 'scratch','unformatted',0

and delete it.

(I will later on put an open of unit 15 in the rare cases we need it).


On 6/26/19 12:52 AM, Mikhail Nestoklon wrote:
> Thank you.
> LAPW1 seem to work with default 4 threads.
> Now run_lapw stops at the next step:
> 
> STOP LAPW0 END
> STOP LAPW1 END
> STOP LAPW2 - Error. Check file lapw2.error
> 
> $ cat lapw2.error
> 'LAPW2' - can't open unit: 15
> 'LAPW2' - filename: GaAs.tmp
> 'LAPW2' - status: scratch form: unformatted
> 
> In the update information it is mentioned that case.tmp is removed now. 
> However,
> 
> $ cat lapw2.def
> ...
> 15,'GaAs.tmp', 'scratch','unformatted',0
> ...
> 
> 
> Sincerely
> Mikhail
> 
> 
> 
> 
> 
>     Вторник, 25 июня 2019, 12:54 +03:00 от Peter Blaha
>     <pblaha at theochem.tuwien.ac.at>:
> 
>     Hi,
> 
>     I can confirm the fix for inputpars.F. Of course, according to
>     fortran standards a logical if should have an .eqv. operator
>     (although I
>     never "understood" what that should be good for ...).
> 
>     Also your second problem I have most likely recently seen myself. I
>     guess it happens only with OMP_NUM_THREAD > 1 (and goes away if you
>     explicitly set OMP_NUM_THREAD to 1).
> 
>     Together with Pavel Ondracka we have found a fix for the problem. It
>     happens only with OMP_NUM_THREAD >1 (more than one core) and only in
>     cases where the matrix size is that small as compared to the blocksize
>     (128), that the iouter-loop in hamilt.F is executed not by all
>     requested
>     cores, but only one (or a few) and the free core jumps immediately to
>     the "omp single" section (which was introduced to avoid idling of the
>     "last" core).
> 
>     I attach a patched hamilt.F for WIEN2k_19 / release 12.6.19
> 
>     A patched WIEN2k_19 /release 25.6.19. will be on the web shortly.
> 
>     Best regards
> 
>     On 6/24/19 11:45 PM, Mikhail Nestoklon wrote:
>      > Dear wien2k community,
>      > I am trying to run the new version of the code on a fresh install of
>      > Ubuntu 18.04.2 LTS.
>      > It is serial (with OMP) compilation with no libxc, fftw,
>     scalapack, elpa.
>      > Since WIEN2k_16 it was more or less Ok to compile the code with
>     gfortran,
>      > but with new version there are problems again.
>      >
>      > First, the new 19.1 version does not compile with gfortran
>     (7.4.0) with
>      > the error during lapw0 compilation
>      > > inputpars.F:664:8:
>      > >       if(read_vhalf .eq. .true.) then
>      > >        1
>      > > Error: Logicals at (1) must be compared with .eqv. instead of .eq.
>      > If I fix the file in accordance with gfortran rules, it compiles.
>      > According to gcc, this is the ifort extension not working on "more
>      > standard" implementations.
>      >
>      > Second, when the code is compiled, running simple (GaAs) example
>     which
>      > works perfectly
>      > at least in WIEN2k 16, 17, 18 gives the error
>      > $ init_lapw -b
>      > $ run_lapw
>      > STOP  LAPW0 END
>      > STOP SECLR4 - Error
>      >
>      > What possibly may go wrong here? I have no idea how to debug this
>     problem.
>      >
>      > Sincerely yours,
>      > Mikhail Nestoklon
>      >
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> 
>     -- 
> 
>                                             P.Blaha
>     --------------------------------------------------------------------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>     Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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> 
> 
> -- 
> Mikhail Nestoklon
> 
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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