[Wien] gfortran compilation and run problems for 19.1

[Peter Blaha]

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
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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