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

[Laurence Marks]

This is a new trap included in the latest version. I just tested, and I do
not reproduce the issue. Almost certainly you made a mistake with the
structure, for instance using Angstroms versus Atomic Units. What are your
RMTs (for TiC)?

On Sat, Jul 10, 2021 at 9:44 PM Ramazan KATIRCI 
wrote:

> Dear Wien2k users
>
> I installed the latest version of wien2k (21.1). I tested the installation
> using TiC crystal structure. Init_lapw -b command was completed without any
> problem. But, when I run "run_lapw" command, I am gettin error of "NEC01
> charge leakage too large". I do not know the reason of this. The
> installation was completed without problem. Also when I run the wien2k of
> 19.2 version with the same file, the job was completed without problem. Is
> there any problem with the installation or another problem. I checked the
> compile msgs. It does not seem any problem. I presented the results of
> "run_lapw" command using wien2k21.1 and wien2k19.2 below
>
> with wien2k 21.1;
> -bash-4.2$ run_lapw
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
> ERROR: NEC01 charge leakage too large
>
>
>
> with wien2k 19.2;
> -bash-4.2$ /truba/home/rkatirci/wien2k/run_lapw
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 2ETEST: 0   CTEST: 0
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 3ETEST: 0   CTEST: 0
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 4ETEST: .058567195000   CTEST: .7045371
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 5ETEST: .05552736   CTEST: .5628006
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 6ETEST: .06496298   CTEST: .2829121
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 7ETEST: .031742785000   CTEST: .1530897
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 8ETEST: .007394025000   CTEST: .0211076
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 9ETEST: .00168799   CTEST: .0133950
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 1 1 1
>
> >   stop
> -bash-4.2$
>
> Sincerely
> Ramazan Katirci
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
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Re: [Wien] parallel instalation of Wien2k: elpa, fftw

[Ramazan KATIRCI]

Dear Wien2k users

I installed the latest version of wien2k (21.1). I tested the installation 
using TiC crystal structure. Init_lapw -b command was completed without any 
problem. But, when I run "run_lapw" command, I am gettin error of "NEC01 charge 
leakage too large". I do not know the reason of this. The installation was 
completed without problem. Also when I run the wien2k of 19.2 version with the 
same file, the job was completed without problem. Is there any problem with the 
installation or another problem. I checked the compile msgs. It does not seem 
any problem. I presented the results of "run_lapw" command using wien2k21.1 and 
wien2k19.2 below

with wien2k 21.1;
-bash-4.2$ run_lapw
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
ERROR: NEC01 charge leakage too large



with wien2k 19.2;
-bash-4.2$ /truba/home/rkatirci/wien2k/run_lapw
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 2ETEST: 0   CTEST: 0
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 3ETEST: 0   CTEST: 0
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 4ETEST: .058567195000   CTEST: .7045371
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 5ETEST: .05552736   CTEST: .5628006
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 6ETEST: .06496298   CTEST: .2829121
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 7ETEST: .031742785000   CTEST: .1530897
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 8ETEST: .007394025000   CTEST: .0211076
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 9ETEST: .00168799   CTEST: .0133950
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 1 1

>   stop
-bash-4.2$

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

[Laurence Marks]

Adding a little, my opinion.

If it is a large supercomputer, use whatever mpi they have. Sometimes these
are tuned. Wien2k can use any of them, you just need to tweak the
compilation libraries.

If it is your cluster, I find the Intel mpi to be reliable and easy to use
(and free).

If the supercomputer has many different, Intel mpi might be best as it is
often cleaner when things crash (or at least was).

On Fri, Jul 9, 2021 at 4:10 PM Peter Blaha 
wrote:

> > after a year, I am returning to this thread, because I highly need
> > optimized wien2k, capable of treating very large systems.
> >
> > a) For parallel installation, is IntelMPI better than an  OpenMPI built
> > with  Intel ?
>
> The default parameters of wien2k work with intel-mpi, for open-mpi you
> need to adapt the mkl-blacks library. And openmpi should be properly
> installed.
>
> > b) Is ELPA needed for fast parallel Wien2K ? There is already MKL.
> One can use only Scalapack, which is in the mkl. However, the ELPA
> libraries are significantly faster. So I highly recommend them.
> >
> > c) Parallel FFTW3 is a must, right ?
>
> Yes.
>
> In any case, the mpi version needs the corresponding hardware with fast
> network (infiniband) or at least a good multicore cpu.
>
>
-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
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Re: [Wien] parallel instalation of Wien2k: elpa, fftw

[Peter Blaha]

after a year, I am returning to this thread, because I highly need 
optimized wien2k, capable of treating very large systems.


a) For parallel installation, is IntelMPI better than an  OpenMPI built 
with  Intel ?


The default parameters of wien2k work with intel-mpi, for open-mpi you 
need to adapt the mkl-blacks library. And openmpi should be properly 
installed.



b) Is ELPA needed for fast parallel Wien2K ? There is already MKL.
One can use only Scalapack, which is in the mkl. However, the ELPA 
libraries are significantly faster. So I highly recommend them.


c) Parallel FFTW3 is a must, right ?


Yes.

In any case, the mpi version needs the corresponding hardware with fast 
network (infiniband) or at least a good multicore cpu.




Miro




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--
--
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.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] parallel instalation of Wien2k: elpa, fftw

[Ilias Miroslav, doc. RNDr., PhD.]

Dear all,

after a year, I am returning to this thread, because I highly need optimized 
wien2k, capable of treating very large systems.

a) For parallel installation, is IntelMPI better than an  OpenMPI built with  
Intel ?

b) Is ELPA needed for fast parallel Wien2K ? There is already MKL.

c) Parallel FFTW3 is a must, right ?

Miro



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

[Israel Omar Perez Lopez]

Hi

I have had that issue in the past (with the same fftw version) because MPI was 
not installed. I installed MPI and the warning did not show up anymore.

Regards

Dr. Israel Perez

Institute of Engineering and Technology
Department of Physics and Mathematics,
Universidad Autónoma de Ciudad Juárez
Av. del Charro 450 Nte., Col. Partido Romero,
Ciudad Juárez, Juarez Chihuahua. Mexico C. P. 32310
Tel: +52 (656) 688 4887

National Council of Science and Technology
Insurgentes Sur No. 1582,
Col. Crédito Constructor,  C.P. 03940
Del. Benito Juárez, México D. F.

From: Wien  on behalf of Laurence 
Marks 
Sent: Sunday, September 13, 2020 12:00 PM
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] parallel instalation of Wien2k: elpa, fftw

Addendum: I think fftw_mpi is required for parallel. I have never had issues 
with it, although I don't agree with their compilation options. I suspect you 
made a minor mistake in your configuration.

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu<http://www.numis.northwestern.edu>

On Sun, Sep 13, 2020, 08:02 Laurence Marks 
mailto:laurence.ma...@gmail.com>> wrote:
First, there are 3 parallel modes: K-points, omp & mpi which can be combined.

Second, mpi requires scalapack, often via mkl. Elpa is better than the 
scalapack codes. It is not required for mpi. Fftw is useful but less important.

Lastly, while the siteconfig tools tries to find your fftw etc it is not 
perfect and the user has to check. Obviously it has failed in your case and the 
correct search path has not been used. Try again, and be careful.

_
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<http://www.numis.northwestern.edu>

On Sun, Sep 13, 2020, 03:53 Ilias Miroslav, doc. RNDr., PhD. 
mailto:miroslav.il...@umb.sk>> 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]

Addendum: I think fftw_mpi is required for parallel. I have never had
issues with it, although I don't agree with their compilation options. I
suspect you made a minor mistake in your configuration.

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

On Sun, Sep 13, 2020, 08:02 Laurence Marks  wrote:

> First, there are 3 parallel modes: K-points, omp & mpi which can be
> combined.
>
> Second, mpi requires scalapack, often via mkl. Elpa is better than the
> scalapack codes. It is not required for mpi. Fftw is useful but less
> important.
>
> Lastly, while the siteconfig tools tries to find your fftw etc it is not
> perfect and the user has to check. Obviously it has failed in your case and
> the correct search path has not been used. Try again, and be careful.
>
> _
> 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 Sun, Sep 13, 2020, 03:53 Ilias Miroslav, doc. RNDr., PhD. <
> miroslav.il...@umb.sk> 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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>> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!CvmULLr0k9MyEjMf55nyQOmkV7gez0GDmf2aEw109pREGq9I0CEu7TLyIboogTjwi2MggQ$
>>
>
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Re: [Wien] parallel instalation of Wien2k: elpa, fftw

[Laurence Marks]

First, there are 3 parallel modes: K-points, omp & mpi which can be
combined.

Second, mpi requires scalapack, often via mkl. Elpa is better than the
scalapack codes. It is not required for mpi. Fftw is useful but less
important.

Lastly, while the siteconfig tools tries to find your fftw etc it is not
perfect and the user has to check. Obviously it has failed in your case and
the correct search path has not been used. Try again, and be careful.

_
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 Sun, Sep 13, 2020, 03:53 Ilias Miroslav, doc. RNDr., PhD. <
miroslav.il...@umb.sk> 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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