[Wien] gfortran compilation and run problems for 19.1
tran at theochem.tuwien.ac.at
tran at theochem.tuwien.ac.at
Sun Jul 14 16:32:57 CEST 2019
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 <nestoklon at mail.ru>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at 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 <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>
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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
> > --------------------------------------------------------------------------
> > _______________________________________________
> > Wien mailing list
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> > 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
>
>
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