[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
>> >
>> > _______________________________________________
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at
>> <mailto:Wien at zeus.theochem.tuwien.ac.at>
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> > SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> >
>>
>> --
>>
>> 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
>> --------------------------------------------------------------------------
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>>
>> --
>> Mikhail Nestoklon
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
>--
>
> 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
>--------------------------------------------------------------------------
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
Mikhail Nestoklon
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20190709/be521bae/attachment.html>
More information about the Wien
mailing list