Re: [Wien] Berrypi_GGA+U+SO

[Rubel, Oleg]

I can confirm that the latest version (WIEN2k + berrypi from GitHub) was 
recently tested for GGA+U+SOC and it works.

Oleg


From: Wien  on behalf of Gavin Abo 

Sent: Monday, September 14, 2020 21:48
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Berrypi_GGA+U+SO

The issue in your calculation case as given by the "(x) w2waddsp: neither mmn 
nor amn files present" message is probably due to the known WIEN2k 14.2 bug 
reported in the post:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15074.html

The WIEN2k version 19.2 has fixed code as Prof. Marks has stated, which is also 
shown on the WIEN2k updates page 
[http://susi.theochem.tuwien.ac.at/reg_user/updates/].  That is one of the bugs 
that WIEN2k 19.2 has fixed code for.

On 9/14/2020 7:01 PM, Laurence Marks wrote:
The most obvious statement: there have been numerous bug fixes since 14.2 which 
is ~ 5 years old and obsolete. Please update to 19.2. It is unlikely that 
anyone has a 14.2 version running and will be prepared to fix obsolete code.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Mon, Sep 14, 2020, 19:50 tarek 
mailto:hammad_ta...@hotmail.com>> wrote:
Dear wien2k team/users

I managed to run Berrypi for GGA+U+SO case under OS ubuntu 14.4 and
wien2k_14.2.

I constructed 4X4x2 supercell of 48 atoms. However, I ran GGA+U+SO
successfully.

Therefore I applied Berrypi command as below:

 >berrypi -o -j -k3:2:2 -p  it failed .. then

 >berrypi -o -j -k2:2:2 -p  it failed .. then even with

 >berrypi -o -j -k1:1:1  No way,the calculations again crushed.

I attached the file containing my last results herein.

I hope if you can help me.

Thanks a lot for your help.

Yours sincerely

Tarek Hammad.
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Re: [Wien] Berrypi_GGA+U+SO

[Gavin Abo]

The issue in your calculation case as given by the "(x) w2waddsp: 
neither mmn nor amn files present" message is probably due to the known 
WIEN2k 14.2 bug reported in the post:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15074.html

The WIEN2k version 19.2 has fixed code as Prof. Marks has stated, which 
is also shown on the WIEN2k updates page 
[http://susi.theochem.tuwien.ac.at/reg_user/updates/].  That is one of 
the bugs that WIEN2k 19.2 has fixed code for.


On 9/14/2020 7:01 PM, Laurence Marks wrote:
The most obvious statement: there have been numerous bug fixes since 
14.2 which is ~ 5 years old and obsolete. Please update to 19.2. It is 
unlikely that anyone has a 14.2 version running and will be prepared 
to fix obsolete code.


_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what 
nobody else has thought", Albert Szent-Gyorgi

www.numis.northwestern.edu 

On Mon, Sep 14, 2020, 19:50 tarek > wrote:


Dear wien2k team/users

I managed to run Berrypi for GGA+U+SO case under OS ubuntu 14.4 and
wien2k_14.2.

I constructed 4X4x2 supercell of 48 atoms. However, I ran GGA+U+SO
successfully.

Therefore I applied Berrypi command as below:

 >berrypi -o -j -k3:2:2 -p  it failed .. then

 >berrypi -o -j -k2:2:2 -p  it failed .. then even with

 >berrypi -o -j -k1:1:1  No way,the calculations again
crushed.

I attached the file containing my last results herein.

I hope if you can help me.

Thanks a lot for your help.

Yours sincerely

Tarek Hammad.

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Re: [Wien] Berrypi_GGA+U+SO

[Laurence Marks]

The most obvious statement: there have been numerous bug fixes since 14.2
which is ~ 5 years old and obsolete. Please update to 19.2. It is unlikely
that anyone has a 14.2 version running and will be prepared to fix obsolete
code.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Mon, Sep 14, 2020, 19:50 tarek  wrote:

> Dear wien2k team/users
>
> I managed to run Berrypi for GGA+U+SO case under OS ubuntu 14.4 and
> wien2k_14.2.
>
> I constructed 4X4x2 supercell of 48 atoms. However, I ran GGA+U+SO
> successfully.
>
> Therefore I applied Berrypi command as below:
>
>  >berrypi -o -j -k3:2:2 -p  it failed .. then
>
>  >berrypi -o -j -k2:2:2 -p  it failed .. then even with
>
>  >berrypi -o -j -k1:1:1  No way,the calculations again crushed.
>
> I attached the file containing my last results herein.
>
> I hope if you can help me.
>
> Thanks a lot for your help.
>
> Yours sincerely
>
> Tarek Hammad.
>
>
>
>
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[Wien] Berrypi_GGA+U+SO

[tarek]

Dear wien2k team/users

I managed to run Berrypi for GGA+U+SO case under OS ubuntu 14.4 and 
wien2k_14.2.


I constructed 4X4x2 supercell of 48 atoms. However, I ran GGA+U+SO 
successfully.


Therefore I applied Berrypi command as below:

>berrypi -o -j -k3:2:2 -p  it failed .. then

>berrypi -o -j -k2:2:2 -p  it failed .. then even with

>berrypi -o -j -k1:1:1  No way,the calculations again crushed.

I attached the file containing my last results herein.

I hope if you can help me.

Thanks a lot for your help.

Yours sincerely

Tarek Hammad.




>berrypi -o -j -k1:1:1
[ BerryPI ] Calculation with an additional orbital potential is activated
[ BerryPI ] Spin polarization is activated automatically with adding orbital 
potential
[ BerryPI ] Calculation with spin-orbit coupling is activated
[ BerryPI ] Proceed with the k-mesh [1, 1, 1]
[ BerryPI ] Starting BerryPI Automation for lambda1
[ BerryPI ] New working directory: 
/home/tarek/software/wien2k_14/SRC_BerryPI/BerryPI/tutorials/MnI2/lambda1
[ BerryPI ]  w2kpath = /home/tarek/software/wien2k_14
[ BerryPI ]  pypath = /usr/bin/python2.7
[ BerryPI ]  bppath = /home/tarek/software/wien2k_14/SRC_BerryPI/BerryPI
[ BerryPI ] +++Version 1.3.2 (Feb 17, 2016)

[ BerryPI ] Python version: 2.7.6
[ BerryPI ] Numpy version: 1.8.2
[ BerryPI ] Calling command: rm -f lambda1.broyd* 
[ BerryPI ] Copied lambda1.struct to lambda1.ksym
[ BerryPI ] Calling command: echo "0 1 1 1 0" | x kgen -fbz
   1  symmetry operations without inversion
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.231   0.231   0.244   0.000   0.000  
 0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
   1  k-points generated, ndiv=   1   1   1
KGEN ENDS
0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
[ BerryPI ] Calling command: cp lambda1.klist lambda1.klist_w90
[ BerryPI ] Calling command: x lapw1 -up  -orb
 LAPW1 END
92.5u 0.5s 1:33.09 99.9% 0+0k 0+199312io 0pf+0w
[ BerryPI ] Calling command: x lapw1 -dn  -orb
 LAPW1 END
92.6u 0.5s 1:33.20 100.0% 0+0k 0+199312io 0pf+0w
[ BerryPI ] Calling command: x lapwso -up  -orb
LAPWSO END
235.9u 0.6s 3:56.68 99.9% 0+0k 0+197288io 0pf+0w
[ BerryPI ] Determine number of bloch bands in spin-polarized mode based on 
*.scf2(up/dn)
[ BerryPI ]   spin = up
[ BerryPI ] Number of bloch bands is [1, 752]
[ BerryPI ]   spin = dn
[ BerryPI ] Number of bloch bands is [1, 752]
[ BerryPI ] Calling command: /usr/bin/python2.7 
/home/tarek/software/wien2k_14/write_inwf -mode MMN -bands 1 752
[ BerryPI ]  lambda1.win is present and will be removed
 ... done
[ BerryPI ] Calling command: write_win 
[ BerryPI ] Calling command: /usr/bin/python2.7 
/home/tarek/software/wien2k_14/SRC_BerryPI/BerryPI/win2nnkp.py lambda1
[ BerryPI ]  file lambda1.scf2up found; will extract the Fermi energy
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.2003144317
[ BerryPI ]  Ef = 0.2003144317 Ry
[ BerryPI ]  lambda1.fermiup is present and will be removed
 ... done
[ BerryPI ]  Fermi energy is written to lambda1.fermiup
[ BerryPI ] Calling command: x w2w -so -up 
W2W END
2382.7u 0.5s 39:43.41 99.9% 0+0k 0+122872io 0pf+0w
[ BerryPI ] Calling command: /usr/bin/python2.7 
/home/tarek/software/wien2k_14/write_inwf -mode MMN -bands 1 752
[ BerryPI ]  lambda1.win is present and will be removed
 ... done
[ BerryPI ] Calling command: write_win 
[ BerryPI ] Calling command: /usr/bin/python2.7 
/home/tarek/software/wien2k_14/SRC_BerryPI/BerryPI/win2nnkp.py lambda1
[ BerryPI ]  file lambda1.scf2dn found; will extract the Fermi energy
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.2003144317
[ BerryPI ]  Ef = 0.2003144317 Ry
[ BerryPI ]  lambda1.fermidn is present and will be removed
 ... done
[ BerryPI ]  Fermi energy is written to lambda1.fermidn
[ BerryPI ] Calling command: x w2w -so -dn 
W2W END
2381.9u 0.3s 39:42.37 99.9% 0+0k 0+122872io 0pf+0w
[ BerryPI ] Calling command: x w2waddsp 
>>> (x) w2waddsp: neither mmn nor amn files present -- nothing to do -> exit
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Re: [Wien] parallel instalation of Wien2k: elpa, fftw

[Pavel Ondračka]

OK, thanks for the explanation, I was not aware of this, therefore
please ignore my previous emails, as they are completely wrong. Sorry
for misleading the original poster.

Best regards
Pavel

On Mon, 2020-09-14 at 07:30 -0500, Laurence Marks wrote:
> Linkers will by default (99.99% confidence) add ".so" to a name for
> dynamic; if that is not present they will add ".a". Hence use of
> -lfftw3 will pickup libfftw3.so or libfftw3.a.
> 
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
> 
> On Mon, Sep 14, 2020, 07:26 Pavel Ondračka 
> wrote:
> > On Mon, 2020-09-14 at 06:08 -0600, Gavin Abo wrote:
> > > See that "./configure --enable-mpi" was used.
> > > 
> > > Of note, sometimes -gcc-sys is needed:
> > > 
> > > 
> > https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!E4g1pwAyAnEalyTRgC-3W-G9PjrnjQyeQ2rogzXFW466AhffGupbkMeeLTiuuS6IFBptXQ$
> >  
> > 
> > Out of interest I went through the link and I don't see how the
> > linker
> > can find/use the FFTW libraries. The FFTW_LIBS and FFTW_PLIBS
> > clearly
> > specify to link with the dynamic libraries:
> >   FFTW_OPT   : -DFFTW3 -I/home/username/fftw3/include
> >   FFTW_LIBS  : -L/home/username/fftw3/lib -lfftw3
> >   FFTW_PLIBS : -lfftw3_mpi
> > 
> > however the directory with FFTW contains only the static libraries:
> > 
> > /home/username/fftw3/lib:
> > total 2108
> > drwxr-xr-x 3 username username4096 May 27 22:57 cmake
> > -rw-r--r-- 1 username username 1933432 May 27 22:57 libfftw3.a
> > -rwxr-xr-x 1 username username 893 May 27 22:57 libfftw3.la
> > -rw-r--r-- 1 username username  201232 May 27 22:57 libfftw3_mpi.a
> > -rwxr-xr-x 1 username username 939 May 27 22:57 libfftw3_mpi.la
> > drwxr-xr-x 2 username username4096 May 27 22:57 pkgconfig
> > 
> > IMO this could work only under two lucky circumstances:
> > either one has another libfftw3.so and libfftw3_mpi.so somewhere in
> > the
> > system path
> > or it in fact doesn't link with the FFTW libs
> > in /home/username/fftw3/lib but with the FFTW-compatible interface
> > inside the MKL
> > 
> > > On 9/13/2020 2:53 AM, Ilias Miroslav, doc. RNDr., PhD. wrote:
> > > > Hello,
> > > > 
> > > > to profit from parallelization, one has to install ELPA and the
> > > > parallel version fftw library.
> > > > 
> > > > For fftw library I used ./configure --enable-mpi, but Wien2k
> > > > installator says "!!!  WARNING:  No MPI version of the FFTW
> > library
> > > > found!" But my installed   fftw-3.3.8/lib
> > > > contains  also libfftw3_mpi.a .
> > > > 
> > > > Any clues what is wrong ? Maybe it would be better to have
> > defined
> > > > environmental variables from ELPA, fftw ?
> > > > 
> > > > Miro
> > >  
> > > 
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> > > 
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> >  
> > > SEARCH the MAILING-LIST at:  
> > > 
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> >  
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Re: [Wien] parallel instalation of Wien2k: elpa, fftw

[Laurence Marks]

Dear All,

Please note that from the original email I understood that the mpi fftw
library was built. Therefore the issue has to be the values of the FFTW
variables used in siteconfig, i.e. the links to the library location & name.

Miro, please provide the contents of WIEN2k_OPTIONS in the W2k installation
directory.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Mon, Sep 14, 2020, 07:09 Gavin Abo  wrote:

> See that "./configure --enable-mpi" was used.
>
>
> Of note, sometimes -gcc-sys is needed:
>
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html
> 
>
>
> On 9/13/2020 2:53 AM, Ilias Miroslav, doc. RNDr., PhD. wrote:
>
> Hello,
>
> to profit from parallelization, one has to install ELPA and the parallel
> version fftw library.
>
> For fftw library I used ./configure --enable-mpi, but Wien2k installator
> says "!!!  WARNING:  No MPI version of the FFTW library found!" But my
> installed  * fftw-3.3.8/lib contains  *also libfftw3_mpi.a .
>
> Any clues what is wrong ? Maybe it would be better to have defined
> environmental variables from ELPA, fftw ?
>
> Miro
>
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Re: [Wien] parallel instalation of Wien2k: elpa, fftw

[Laurence Marks]

Linkers will by default (99.99% confidence) add ".so" to a name for
dynamic; if that is not present they will add ".a". Hence use of -lfftw3
will pickup libfftw3.so or libfftw3.a.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Mon, Sep 14, 2020, 07:26 Pavel Ondračka  wrote:

> On Mon, 2020-09-14 at 06:08 -0600, Gavin Abo wrote:
> > See that "./configure --enable-mpi" was used.
> >
> > Of note, sometimes -gcc-sys is needed:
> >
> >
> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!E4g1pwAyAnEalyTRgC-3W-G9PjrnjQyeQ2rogzXFW466AhffGupbkMeeLTiuuS6IFBptXQ$
>
> Out of interest I went through the link and I don't see how the linker
> can find/use the FFTW libraries. The FFTW_LIBS and FFTW_PLIBS clearly
> specify to link with the dynamic libraries:
>   FFTW_OPT   : -DFFTW3 -I/home/username/fftw3/include
>   FFTW_LIBS  : -L/home/username/fftw3/lib -lfftw3
>   FFTW_PLIBS : -lfftw3_mpi
>
> however the directory with FFTW contains only the static libraries:
>
> /home/username/fftw3/lib:
> total 2108
> drwxr-xr-x 3 username username4096 May 27 22:57 cmake
> -rw-r--r-- 1 username username 1933432 May 27 22:57 libfftw3.a
> -rwxr-xr-x 1 username username 893 May 27 22:57 libfftw3.la
> -rw-r--r-- 1 username username  201232 May 27 22:57 libfftw3_mpi.a
> -rwxr-xr-x 1 username username 939 May 27 22:57 libfftw3_mpi.la
> drwxr-xr-x 2 username username4096 May 27 22:57 pkgconfig
>
> IMO this could work only under two lucky circumstances:
> either one has another libfftw3.so and libfftw3_mpi.so somewhere in the
> system path
> or it in fact doesn't link with the FFTW libs
> in /home/username/fftw3/lib but with the FFTW-compatible interface
> inside the MKL
>
> > On 9/13/2020 2:53 AM, Ilias Miroslav, doc. RNDr., PhD. wrote:
> > > Hello,
> > >
> > > to profit from parallelization, one has to install ELPA and the
> > > parallel version fftw library.
> > >
> > > For fftw library I used ./configure --enable-mpi, but Wien2k
> > > installator says "!!!  WARNING:  No MPI version of the FFTW library
> > > found!" But my installed   fftw-3.3.8/lib
> > > contains  also libfftw3_mpi.a .
> > >
> > > Any clues what is wrong ? Maybe it would be better to have defined
> > > environmental variables from ELPA, fftw ?
> > >
> > > Miro
> >
> >
> > ___
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Re: [Wien] parallel instalation of Wien2k: elpa, fftw

[Pavel Ondračka]

On Mon, 2020-09-14 at 06:08 -0600, Gavin Abo wrote:
> See that "./configure --enable-mpi" was used.
> 
> Of note, sometimes -gcc-sys is needed:
> 
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html

Out of interest I went through the link and I don't see how the linker
can find/use the FFTW libraries. The FFTW_LIBS and FFTW_PLIBS clearly
specify to link with the dynamic libraries:
  FFTW_OPT   : -DFFTW3 -I/home/username/fftw3/include
  FFTW_LIBS  : -L/home/username/fftw3/lib -lfftw3
  FFTW_PLIBS : -lfftw3_mpi

however the directory with FFTW contains only the static libraries:

/home/username/fftw3/lib:
total 2108
drwxr-xr-x 3 username username4096 May 27 22:57 cmake
-rw-r--r-- 1 username username 1933432 May 27 22:57 libfftw3.a
-rwxr-xr-x 1 username username 893 May 27 22:57 libfftw3.la
-rw-r--r-- 1 username username  201232 May 27 22:57 libfftw3_mpi.a
-rwxr-xr-x 1 username username 939 May 27 22:57 libfftw3_mpi.la
drwxr-xr-x 2 username username4096 May 27 22:57 pkgconfig

IMO this could work only under two lucky circumstances:
either one has another libfftw3.so and libfftw3_mpi.so somewhere in the
system path
or it in fact doesn't link with the FFTW libs
in /home/username/fftw3/lib but with the FFTW-compatible interface
inside the MKL

> On 9/13/2020 2:53 AM, Ilias Miroslav, doc. RNDr., PhD. wrote:
> > Hello,
> > 
> > to profit from parallelization, one has to install ELPA and the
> > parallel version fftw library.
> > 
> > For fftw library I used ./configure --enable-mpi, but Wien2k
> > installator says "!!!  WARNING:  No MPI version of the FFTW library
> > found!" But my installed   fftw-3.3.8/lib
> > contains  also libfftw3_mpi.a .
> > 
> > Any clues what is wrong ? Maybe it would be better to have defined
> > environmental variables from ELPA, fftw ?
> > 
> > Miro
>  
> 
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Re: [Wien] parallel instalation of Wien2k: elpa, fftw

[Pavel Ondračka]

On Mon, 2020-09-14 at 06:51 -0500, Laurence Marks wrote:
> ?
> 
> I have never used dynamic fftw, and never had a problem so I doubt
> that is the issue.

I also don't have any issues with static linking but I do fix the
Makefiles manually when siteconfig fails me. If you have a way how to
link with the static libraries just using the siteconfig, i.e., setting
just the FFTWROOT, FFTW_VERSION, FFTW_LIB and FFTW_LIBNAME from
siteconfig to make it link with the static libraries, I would be
interested in your config...

Best regards
Pavel

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Re: [Wien] parallel instalation of Wien2k: elpa, fftw

[Gavin Abo]

See that "./configure --enable-mpi" was used.


Of note, sometimes -gcc-sys is needed:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html


On 9/13/2020 2:53 AM, Ilias Miroslav, doc. RNDr., PhD. wrote:

Hello,

to profit from parallelization, one has to install ELPA and the 
parallel version fftw library.


For fftw library I used ./configure --enable-mpi, but Wien2k 
installator says "!!!  WARNING:  No MPI version of the FFTW library 
found!" But my installed * fftw-3.3.8/lib contains *also libfftw3_mpi.a .


Any clues what is wrong ? Maybe it would be better to have defined 
environmental variables from ELPA, fftw ?


Miro
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Re: [Wien] parallel instalation of Wien2k: elpa, fftw

[Laurence Marks]

?

I have never used dynamic fftw, and never had a problem so I doubt that is
the issue.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Mon, Sep 14, 2020, 01:12 Pavel Ondračka  wrote:

> I think I see the issue, libfftw3_mpi.a is a static library  Please
> build FFTW with something like --enable-dynamic, or so, to get the
> dynamic libraries as well (I don't remember the exact switch, but
> ./configure --help will list you all the options, so just find it
> there).
>
> If you have libfftw3_mpi.so and you still have issues, just post all of
> your FFTW options and the full path to the directory where you have the
> libraries (and the list of its contents), to debug further.
>
> As a further remark, FFTW is so common library that is should be pretty
> much available on every possible system, so I would suggest to save
> yourself some trouble and don't compile it on your own. If this is your
> computer, just install the correct packages from repos, or if this is
> on cluster, just use the FFTW module module provided by admins. This
> approach have the advantage, that the libraries will be either
> installed into your system paths (or the loading of the module should
> update the default paths), so even if you mess up your FFTW settings is
> siteconfig, the linker should still be able to find the libraries...
>
> Best regards
> Pavel
>
> BTW linking with static libs is doable but to do it through the
> siteconfig is pretty much impossible so if you really want to do it,
> you need to edit Makefiles manually.
>
> On Sun, 2020-09-13 at 08:53 +, Ilias Miroslav, doc. RNDr., PhD.
> wrote:
> > Hello,
> >
> > to profit from parallelization, one has to install ELPA and the
> > parallel version fftw library.
> >
> > For fftw library I used ./configure --enable-mpi, but Wien2k
> > installator says "!!!  WARNING:  No MPI version of the FFTW library
> > found!" But my installed   fftw-3.3.8/lib
> > contains  also libfftw3_mpi.a .
> >
> > Any clues what is wrong ? Maybe it would be better to have defined
> > environmental variables from ELPA, fftw ?
> >
> > Miro
> >
> >
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Re: [Wien] parallel instalation of Wien2k: elpa, fftw

[Pavel Ondračka]

I think I see the issue, libfftw3_mpi.a is a static library  Please
build FFTW with something like --enable-dynamic, or so, to get the
dynamic libraries as well (I don't remember the exact switch, but
./configure --help will list you all the options, so just find it
there).

If you have libfftw3_mpi.so and you still have issues, just post all of
your FFTW options and the full path to the directory where you have the
libraries (and the list of its contents), to debug further.

As a further remark, FFTW is so common library that is should be pretty
much available on every possible system, so I would suggest to save
yourself some trouble and don't compile it on your own. If this is your
computer, just install the correct packages from repos, or if this is
on cluster, just use the FFTW module module provided by admins. This
approach have the advantage, that the libraries will be either
installed into your system paths (or the loading of the module should
update the default paths), so even if you mess up your FFTW settings is
siteconfig, the linker should still be able to find the libraries...

Best regards
Pavel

BTW linking with static libs is doable but to do it through the
siteconfig is pretty much impossible so if you really want to do it,
you need to edit Makefiles manually.

On Sun, 2020-09-13 at 08:53 +, Ilias Miroslav, doc. RNDr., PhD.
wrote:
> Hello,
> 
> to profit from parallelization, one has to install ELPA and the
> parallel version fftw library.
> 
> For fftw library I used ./configure --enable-mpi, but Wien2k
> installator says "!!!  WARNING:  No MPI version of the FFTW library
> found!" But my installed   fftw-3.3.8/lib
> contains  also libfftw3_mpi.a .
> 
> Any clues what is wrong ? Maybe it would be better to have defined
> environmental variables from ELPA, fftw ?
> 
> Miro
> 
> 
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