[Wien] gfortran compilation and run problems for 19.1

Mikhail Nestoklon nestoklon at mail.ru
Tue Jul 9 14:34:02 CEST 2019


Dear Prof Blaha,
Thank you for the solution.
Now standard calculations (with spinorbit also) work. k-Parallel version also work, until I try hybrid potentials.

When I run k-parallel calculations with hybrid potentials (spin-orbit included, reduced k-mesh), the code stops after HF on a first iteration with an error 
"STOP error with energyhf_rbz files".

What can be the source of this error?

Note that on one machine hybrid potentials work without problems. 

Sincerely yours,
Mikhail Nestoklon



>Среда, 26 июня 2019, 11:16 +03:00 от Peter Blaha <pblaha at theochem.tuwien.ac.at>:
>
>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
>>     Email:  blaha at theochem.tuwien.ac.at
>>     <mailto:blaha at theochem.tuwien.ac.at> WIEN2k:  http://www.wien2k.at
>>     WWW:  http://www.imc.tuwien.ac.at/TC_Blaha
>>     --------------------------------------------------------------------------
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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
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-- 
Mikhail Nestoklon
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