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
>
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--
P.Blaha
--------------------------------------------------------------------------
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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
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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--------------------------------------------------------------------------
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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