Hi,
This is due to a bug. To fix it, you need to make three changes in
hfpara_lapw ($WIENROOT/hfpara_lapw):
1) Below "set redklist", add the line "set so"
2) Replace
set so = 'so'
by
set so = '-so'
3) Replace
$bin/x sumhfpara $cmplxm $updn1 $band $gw $nmrhf $redklist $vnonloc -d
by
$bin/x sumhfpara $cmplxm $updn1 $band $gw $nmrhf $redklist $so $vnonloc -d
Thanks for the bug report,
F. Tran
On Tuesday 2019-07-09 14:34, Mikhail Nestoklon wrote:
Date: Tue, 9 Jul 2019 14:34:02
From: Mikhail Nestoklon <nestok...@mail.ru>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] gfortran compilation and run problems for 19.1
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
<pbl...@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
> <pbl...@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@zeus.theochem.tuwien.ac.at
> <mailto:Wien@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: bl...@theochem.tuwien.ac.at
> <mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at
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> SEARCH the MAILING-LIST at:
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>
>
> --
> Mikhail Nestoklon
>
> _______________________________________________
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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SEARCH the MAILING-LIST at:
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--
Mikhail Nestoklon
_______________________________________________
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