[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-25 Thread Saeid Jalali 
Hi Peter,
I compiled the new version of the code, WIEN2k_12.1, using 
mpich-1.2.7p1,?fftw-2.1.5, intel composerxe-2011.2.137.?

I got the following error, as can be seen at the end of the 
SRC_lapw0/compile.msg file which is attached to this email, ONLY in the lapw0:
fft_modules.o: In function `fftw_parallel_mp_prepare_parallel_ffts_':
fft_modules.F:(.text+0x43): undefined reference to `fftw_mpi_init'
fft_modules.F:(.text+0xfe): undefined reference to `fftw_mpi_local_size_3d_f03'
fft_modules.F:(.text+0x10f): undefined reference to `fftw_alloc_complex'
fft_modules.o: In function `fftw_parallel_mp_c3fft_':
fft_modules.F:(.text+0xcf0): undefined reference to `fftw_mpi_execute_dft'
fft_modules.F:(.text+0x198b): undefined reference to `fftw_mpi_execute_dft'
fft_modules.F:(.text+0x3639): undefined reference to `fftw_mpi_plan_dft_3d_f03'
fft_modules.F:(.text+0x42e9): undefined reference to `fftw_mpi_plan_dft_3d_f03'
make[1]: *** [lapw0_mpi] Error 1
make[1]: Leaving directory `/usr/local/codes/wien2k/v12.1/SRC_lapw0'
make: *** [para] Error 2

The SRC_x/compile.msg files are free of any errors apart from x=lapw0.
There are no such errors in the WIEN2k_11.1. The lapw0 of the WIEN2k_11.1 is 
compiled and the whole of the code works smoothly. ?
Is something changed in the lapw0 of the new version so that we must consider 
additional tasks for compiling the mpi version of the code? ??
?
Sincerely yours,
S. Jalali
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys. ? :+98-0311-793 2435
Office ? ? ? ? ? ? ? :+98-0311-793 4776
Fax No. ? ? ? ? ? ?:+98-0311-793 4800
E-mail ? ? ? ? ? ? ?:sjalali at phys.ui.ac.ir
? ? ? ? ? ? ? ? ? ? ?? ?? :sjalali at sci.ui.ac.ir
? ? ? ? ? ? ? ? ? ? ? ? ? :sjalali at mailaps.org
? ? ? ? ? ? ? ? ? ? ? ? ? :saeid.jalali.asadabadi at gmail.com
? ? ? ? ? ? ? ? ? ? ? ? ? :s_jalali_a at yahoo.com
Homepage ? ? ? ?:http://sci.ui.ac.ir/~sjalali
www ? ? ? ? ? ? ? ?? :http://www.ui.ac.ir
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/




 From: Peter Blaha 
To: A Mailing list for WIEN2k users  
Sent: Wednesday, July 25, 2012 6:14 PM
Subject: Re: [Wien] Wien2k 12
 
It has an?  expand_lapw.gz

which is unzipped by?  gunzip *.gz


Am 25.07.2012 11:16, schrieb Jameson Maibam:
> Dear Prof Blaha,
> the new upgraded WIEN2k 12 does not have the executable file (expand_lapw). 
> Is it replaced by another name.
> Yours sincerely
> Jameson Maibam
> Assam University
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 

? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?  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? ? WWW: http://info.tuwien.ac.at/theochem/
--
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-- next part --
An HTML attachment was scrubbed...
URL: 

-- next part --
A non-text attachment was scrubbed...
Name: compile.msg
Type: application/octet-stream
Size: 17424 bytes
Desc: not available
URL:

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-25 Thread Laurence Marks 
Did you use -DFFTW2 in the parallel compile options? The first time
around I forgot, but when I added this there were no problems.

On Wed, Jul 25, 2012 at 10:19 AM, Saeid Jalali  wrote:
> Hi Peter,
> I compiled the new version of the code, WIEN2k_12.1, using mpich-1.2.7p1,
> fftw-2.1.5, intel composerxe-2011.2.137.
> I got the following error, as can be seen at the end of the
> SRC_lapw0/compile.msg file which is attached to this email, ONLY in the
> lapw0:
> fft_modules.o: In function `fftw_parallel_mp_prepare_parallel_ffts_':
> fft_modules.F:(.text+0x43): undefined reference to `fftw_mpi_init'
> fft_modules.F:(.text+0xfe): undefined reference to
> `fftw_mpi_local_size_3d_f03'
> fft_modules.F:(.text+0x10f): undefined reference to `fftw_alloc_complex'
> fft_modules.o: In function `fftw_parallel_mp_c3fft_':
> fft_modules.F:(.text+0xcf0): undefined reference to `fftw_mpi_execute_dft'
> fft_modules.F:(.text+0x198b): undefined reference to `fftw_mpi_execute_dft'
> fft_modules.F:(.text+0x3639): undefined reference to
> `fftw_mpi_plan_dft_3d_f03'
> fft_modules.F:(.text+0x42e9): undefined reference to
> `fftw_mpi_plan_dft_3d_f03'
> make[1]: *** [lapw0_mpi] Error 1
> make[1]: Leaving directory `/usr/local/codes/wien2k/v12.1/SRC_lapw0'
> make: *** [para] Error 2
>
> The SRC_x/compile.msg files are free of any errors apart from x=lapw0.
> There are no such errors in the WIEN2k_11.1. The lapw0 of the WIEN2k_11.1 is
> compiled and the whole of the code works smoothly.
> Is something changed in the lapw0 of the new version so that we must
> consider additional tasks for compiling the mpi version of the code?
>
> Sincerely yours,
> S. Jalali
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> Saeid Jalali Asadabadi,
> Department of Physics, Faculty of Science,
> University of Isfahan (UI), Hezar Gerib Avenue,
> 81744 Isfahan, Iran.
> Phones:
> Dep. of Phys.   :+98-0311-793 2435
> Office   :+98-0311-793 4776
> Fax No.:+98-0311-793 4800
> E-mail  :sjalali at phys.ui.ac.ir
>   :sjalali at sci.ui.ac.ir
>   :sjalali at mailaps.org
>   :saeid.jalali.asadabadi at gmail.com
>   :s_jalali_a at yahoo.com
> Homepage:http://sci.ui.ac.ir/~sjalali
> www  :http://www.ui.ac.ir
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>
> 
> From: Peter Blaha 
> To: A Mailing list for WIEN2k users 
> Sent: Wednesday, July 25, 2012 6:14 PM
> Subject: Re: [Wien] Wien2k 12
>
> It has an  expand_lapw.gz
>
> which is unzipped by  gunzip *.gz
>
>
> Am 25.07.2012 11:16, schrieb Jameson Maibam:
>> Dear Prof Blaha,
>> the new upgraded WIEN2k 12 does not have the executable file
>> (expand_lapw). Is it replaced by another name.
>> Yours sincerely
>> Jameson Maibam
>> Assam University
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.atWWW:
> http://info.tuwien.ac.at/theochem/
> --
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-25 Thread Saeid Jalali 
Hi?Laurence,
Thank you for your prompt reply.

The problem is fixed by changing the?-DFFTW3 to?-DFFTW2!
How did you find that?
?

Sincerely yours,
S. Jalali
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys. ? :+98-0311-793 2435
Office ? ? ? ? ? ? ? :+98-0311-793 4776
Fax No. ? ? ? ? ? ?:+98-0311-793 4800
E-mail ? ? ? ? ? ? ?:sjalali at phys.ui.ac.ir
? ? ? ? ? ? ? ? ? ? ?? ?? :sjalali at sci.ui.ac.ir
? ? ? ? ? ? ? ? ? ? ? ? ? :sjalali at mailaps.org
? ? ? ? ? ? ? ? ? ? ? ? ? :saeid.jalali.asadabadi at gmail.com
? ? ? ? ? ? ? ? ? ? ? ? ? :s_jalali_a at yahoo.com
Homepage ? ? ? ?:http://sci.ui.ac.ir/~sjalali
www ? ? ? ? ? ? ? ?? :http://www.ui.ac.ir
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/




 From: Laurence Marks 
To: A Mailing list for WIEN2k users  
Sent: Wednesday, July 25, 2012 7:52 PM
Subject: Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1
 
Did you use -DFFTW2 in the parallel compile options? The first time
around I forgot, but when I added this there were no problems.

On Wed, Jul 25, 2012 at 10:19 AM, Saeid Jalali  wrote:
> Hi Peter,
> I compiled the new version of the code, WIEN2k_12.1, using mpich-1.2.7p1,
> fftw-2.1.5, intel composerxe-2011.2.137.
> I got the following error, as can be seen at the end of the
> SRC_lapw0/compile.msg file which is attached to this email, ONLY in the
> lapw0:
> fft_modules.o: In function `fftw_parallel_mp_prepare_parallel_ffts_':
> fft_modules.F:(.text+0x43): undefined reference to `fftw_mpi_init'
> fft_modules.F:(.text+0xfe): undefined reference to
> `fftw_mpi_local_size_3d_f03'
> fft_modules.F:(.text+0x10f): undefined reference to `fftw_alloc_complex'
> fft_modules.o: In function `fftw_parallel_mp_c3fft_':
> fft_modules.F:(.text+0xcf0): undefined reference to `fftw_mpi_execute_dft'
> fft_modules.F:(.text+0x198b): undefined reference to `fftw_mpi_execute_dft'
> fft_modules.F:(.text+0x3639): undefined reference to
> `fftw_mpi_plan_dft_3d_f03'
> fft_modules.F:(.text+0x42e9): undefined reference to
> `fftw_mpi_plan_dft_3d_f03'
> make[1]: *** [lapw0_mpi] Error 1
> make[1]: Leaving directory `/usr/local/codes/wien2k/v12.1/SRC_lapw0'
> make: *** [para] Error 2
>
> The SRC_x/compile.msg files are free of any errors apart from x=lapw0.
> There are no such errors in the WIEN2k_11.1. The lapw0 of the WIEN2k_11.1 is
> compiled and the whole of the code works smoothly.
> Is something changed in the lapw0 of the new version so that we must
> consider additional tasks for compiling the mpi version of the code?
>
> Sincerely yours,
> S. Jalali
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> Saeid Jalali Asadabadi,
> Department of Physics, Faculty of Science,
> University of Isfahan (UI), Hezar Gerib Avenue,
> 81744 Isfahan, Iran.
> Phones:
> Dep. of Phys.?  :+98-0311-793 2435
> Office? ? ? ? ? ? ?  :+98-0311-793 4776
> Fax No.? ? ? ? ? ? :+98-0311-793 4800
> E-mail? ? ? ? ? ? ? :sjalali at phys.ui.ac.ir
>? ? ? ? ? ? ? ? ? ? ? ? ?  :sjalali at sci.ui.ac.ir
>? ? ? ? ? ? ? ? ? ? ? ? ?  :sjalali at mailaps.org
>? ? ? ? ? ? ? ? ? ? ? ? ?  :saeid.jalali.asadabadi at gmail.com
>? ? ? ? ? ? ? ? ? ? ? ? ?  :s_jalali_a at yahoo.com
> Homepage? ? ? ? :http://sci.ui.ac.ir/~sjalali
> www? ? ? ? ? ? ? ? ? :http://www.ui.ac.ir
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>
> 
> From: Peter Blaha 
> To: A Mailing list for WIEN2k users 
> Sent: Wednesday, July 25, 2012 6:14 PM
> Subject: Re: [Wien] Wien2k 12
>
> It has an? expand_lapw.gz
>
> which is unzipped by? gunzip *.gz
>
>
> Am 25.07.2012 11:16, schrieb Jameson Maibam:
>> Dear Prof Blaha,
>> the new upgraded WIEN2k 12 does not have the executable file
>> (expand_lapw). Is it replaced by another name.
>> Yours sincerely
>> Jameson Maibam
>> Assam University
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
> --
>
>? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?  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? ? WWW:
> http://info.tuwien.ac.at/theochem/
> --
> ___
> Wien mailing list
> Wien at

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-25 Thread Laurence Marks 
It is in the userguide/release notes

On Wed, Jul 25, 2012 at 10:42 AM, Saeid Jalali  wrote:
> Hi Laurence,
> Thank you for your prompt reply.
> The problem is fixed by changing the -DFFTW3 to -DFFTW2!
> How did you find that?
>
> Sincerely yours,
> S. Jalali
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> Saeid Jalali Asadabadi,
> Department of Physics, Faculty of Science,
> University of Isfahan (UI), Hezar Gerib Avenue,
> 81744 Isfahan, Iran.
> Phones:
> Dep. of Phys.   :+98-0311-793 2435
> Office   :+98-0311-793 4776
> Fax No.:+98-0311-793 4800
> E-mail  :sjalali at phys.ui.ac.ir
>   :sjalali at sci.ui.ac.ir
>   :sjalali at mailaps.org
>   :saeid.jalali.asadabadi at gmail.com
>   :s_jalali_a at yahoo.com
> Homepage:http://sci.ui.ac.ir/~sjalali
> www  :http://www.ui.ac.ir
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>
> 
> From: Laurence Marks 
> To: A Mailing list for WIEN2k users 
> Sent: Wednesday, July 25, 2012 7:52 PM
> Subject: Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1
>
> Did you use -DFFTW2 in the parallel compile options? The first time
> around I forgot, but when I added this there were no problems.
>
> On Wed, Jul 25, 2012 at 10:19 AM, Saeid Jalali  
> wrote:
>> Hi Peter,
>> I compiled the new version of the code, WIEN2k_12.1, using mpich-1.2.7p1,
>> fftw-2.1.5, intel composerxe-2011.2.137.
>> I got the following error, as can be seen at the end of the
>> SRC_lapw0/compile.msg file which is attached to this email, ONLY in the
>> lapw0:
>> fft_modules.o: In function `fftw_parallel_mp_prepare_parallel_ffts_':
>> fft_modules.F:(.text+0x43): undefined reference to `fftw_mpi_init'
>> fft_modules.F:(.text+0xfe): undefined reference to
>> `fftw_mpi_local_size_3d_f03'
>> fft_modules.F:(.text+0x10f): undefined reference to `fftw_alloc_complex'
>> fft_modules.o: In function `fftw_parallel_mp_c3fft_':
>> fft_modules.F:(.text+0xcf0): undefined reference to `fftw_mpi_execute_dft'
>> fft_modules.F:(.text+0x198b): undefined reference to
>> `fftw_mpi_execute_dft'
>> fft_modules.F:(.text+0x3639): undefined reference to
>> `fftw_mpi_plan_dft_3d_f03'
>> fft_modules.F:(.text+0x42e9): undefined reference to
>> `fftw_mpi_plan_dft_3d_f03'
>> make[1]: *** [lapw0_mpi] Error 1
>> make[1]: Leaving directory `/usr/local/codes/wien2k/v12.1/SRC_lapw0'
>> make: *** [para] Error 2
>>
>> The SRC_x/compile.msg files are free of any errors apart from x=lapw0.
>> There are no such errors in the WIEN2k_11.1. The lapw0 of the WIEN2k_11.1
>> is
>> compiled and the whole of the code works smoothly.
>> Is something changed in the lapw0 of the new version so that we must
>> consider additional tasks for compiling the mpi version of the code?
>>
>> Sincerely yours,
>> S. Jalali
>> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>> Saeid Jalali Asadabadi,
>> Department of Physics, Faculty of Science,
>> University of Isfahan (UI), Hezar Gerib Avenue,
>> 81744 Isfahan, Iran.
>> Phones:
>> Dep. of Phys.  :+98-0311-793 2435
>> Office  :+98-0311-793 4776
>> Fax No.:+98-0311-793 4800
>> E-mail  :sjalali at phys.ui.ac.ir
>>  :sjalali at sci.ui.ac.ir
>>  :sjalali at mailaps.org
>>  :saeid.jalali.asadabadi at gmail.com
>>  :s_jalali_a at yahoo.com
>> Homepage:http://sci.ui.ac.ir/~sjalali
>> www  :http://www.ui.ac.ir
>> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>>
>> 
>> From: Peter Blaha 
>> To: A Mailing list for WIEN2k users 
>> Sent: Wednesday, July 25, 2012 6:14 PM
>> Subject: Re: [Wien] Wien2k 12
>>
>> It has an  expand_lapw.gz
>>
>> which is unzipped by  gunzip *.gz
>>
>>
>> Am 25.07.2012 11:16, schrieb Jameson Maibam:
>>> Dear Prof Blaha,
>>> the new upgraded WIEN2k 12 does not have the executable file
>>> (expand_lapw). Is it replaced by another name.
>>> Yours sincerely
>>> Jameson Maibam
>>> Assam University
>>>
>>>
>>> ___
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
&g

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-26 Thread Peter Blaha 
Or by putting the correct path and library-names into the R_LIBS field:

-L/opt/local/fftw/lib/   -lfftw_mpi  -lfftw

--->   -L/path-where-fftw3-is-installed -lfftw3_mpi -lfftw3

PS: For best performance on Intel-systems in sequential mode, see the comment in
the UG  Chapter 11.1.1 about the mkl interface to fftw2xf  (or fftw3xf)

Am 25.07.2012 17:42, schrieb Saeid Jalali:
> Hi Laurence,
> Thank you for your prompt reply.
> The problem is fixed by changing the -DFFTW3 to -DFFTW2!
> How did you find that?
>
> Sincerely yours,
> S. Jalali
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> Saeid Jalali Asadabadi,
> Department of Physics, Faculty of Science,
> University of Isfahan (UI), Hezar Gerib Avenue,
> 81744 Isfahan, Iran.
> Phones:
> Dep. of Phys.   :+98-0311-793 2435
> Office   :+98-0311-793 4776
> Fax No.:+98-0311-793 4800
> E-mail  :sjalali at phys.ui.ac.ir  phys.ui.ac.ir>
>:sjalali at sci.ui.ac.ir  sci.ui.ac.ir>
>:sjalali at mailaps.org  mailaps.org>
>:saeid.jalali.asadabadi at gmail.com 
> 
>:s_jalali_a at yahoo.com 
> Homepage:http://sci.ui.ac.ir/~sjalali 
> www  :http://www.ui.ac.ir 
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

-- 

   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.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-26 Thread Laurence Marks 
The mkl interface/routines for mpi are fixed? There have been problems with
earlier mkl versions.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Jul 26, 2012 2:57 AM, "Peter Blaha" 
wrote:

> Or by putting the correct path and library-names into the R_LIBS field:
>
> -L/opt/local/fftw/lib/   -lfftw_mpi  -lfftw
>
> --->   -L/path-where-fftw3-is-installed -lfftw3_mpi -lfftw3
>
> PS: For best performance on Intel-systems in sequential mode, see the
> comment in
> the UG  Chapter 11.1.1 about the mkl interface to fftw2xf  (or fftw3xf)
>
> Am 25.07.2012 17:42, schrieb Saeid Jalali:
> > Hi Laurence,
> > Thank you for your prompt reply.
> > The problem is fixed by changing the -DFFTW3 to -DFFTW2!
> > How did you find that?
> >
> > Sincerely yours,
> > S. Jalali
> > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> > Saeid Jalali Asadabadi,
> > Department of Physics, Faculty of Science,
> > University of Isfahan (UI), Hezar Gerib Avenue,
> > 81744 Isfahan, Iran.
> > Phones:
> > Dep. of Phys.   :+98-0311-793 2435
> > Office   :+98-0311-793 4776
> > Fax No.:+98-0311-793 4800
> > E-mail  :sjalali at phys.ui.ac.ir  > phys.ui.ac.ir
> >
> >:sjalali at sci.ui.ac.ir  sjalali at sci.ui.ac.ir>
> >:sjalali at mailaps.org  sjalali at mailaps.org>
> >:saeid.jalali.asadabadi at gmail.com  saeid.jalali.asadabadi at gmail.com>
> >:s_jalali_a at yahoo.com 
> > Homepage:http://sci.ui.ac.ir/~sjalali <
> http://sci.ui.ac.ir/%7Esjalali>
> > www  :http://www.ui.ac.ir 
> > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>
> --
>
>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.atWWW:
> http://info.tuwien.ac.at/theochem/
> --
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
-- next part --
An HTML attachment was scrubbed...
URL:

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-26 Thread Peter Blaha 
No, I'm not able to use them im parallel mode, but they work without problems 
in sequential mode.

Am 26.07.2012 10:03, schrieb Laurence Marks:
> The mkl interface/routines for mpi are fixed? There have been problems with 
> earlier mkl versions.
>
> ---
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu  1-847-491-3996
> "Research is to see what everybody else has seen, and to think what nobody 
> else has thought"
> Albert Szent-Gyorgi
>
> On Jul 26, 2012 2:57 AM, "Peter Blaha"  > wrote:
>
> Or by putting the correct path and library-names into the R_LIBS field:
>
>  -L/opt/local/fftw/lib/   -lfftw_mpi  -lfftw
>
> --->   -L/path-where-fftw3-is-installed -lfftw3_mpi -lfftw3
>
> PS: For best performance on Intel-systems in sequential mode, see the 
> comment in
> the UG  Chapter 11.1.1 about the mkl interface to fftw2xf  (or fftw3xf)
>
> Am 25.07.2012 17:42, schrieb Saeid Jalali:
>  > Hi Laurence,
>  > Thank you for your prompt reply.
>  > The problem is fixed by changing the -DFFTW3 to -DFFTW2!
>  > How did you find that?
>  >
>  > Sincerely yours,
>  > S. Jalali
>  > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>  > Saeid Jalali Asadabadi,
>  > Department of Physics, Faculty of Science,
>  > University of Isfahan (UI), Hezar Gerib Avenue,
>  > 81744 Isfahan, Iran.
>  > Phones:
>  > Dep. of Phys.   :+98-0311-793 2435
>  > Office   :+98-0311-793 4776
>  > Fax No.:+98-0311-793 4800
>  > E-mail  :sjalali at phys.ui.ac.ir  phys.ui.ac.ir>  phys.ui.ac.ir>>
>  >:sjalali at sci.ui.ac.ir  sci.ui.ac.ir>  sci.ui.ac.ir>>
>  >:sjalali at mailaps.org  mailaps.org> >
>  >:saeid.jalali.asadabadi at gmail.com 
>   at gmail.com
> >
>  >:s_jalali_a at yahoo.com  yahoo.com> >
>  > Homepage:http://sci.ui.ac.ir/~sjalali 
> 
>  > www  :http://www.ui.ac.ir 
>  > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>
> --
>
> 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  theochem.tuwien.ac.at>WWW: http://info.tuwien.ac.at/theochem/
> --
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at  zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 

   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.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-26 Thread Laurence Marks 
Correction/expansion: there have been bugs in the inteface routines
provided in Intel mkl for fftw2, both sequential and mpi versions, and they
contain copyright statements so patched versions cannot be distributed.
Have you tested the interface for fftw3 in different mkl versions or only
the latest?

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Jul 26, 2012 3:03 AM, "Laurence Marks"  wrote:

> The mkl interface/routines for mpi are fixed? There have been problems
> with earlier mkl versions.
>
> ---
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
>  On Jul 26, 2012 2:57 AM, "Peter Blaha" 
> wrote:
>
>> Or by putting the correct path and library-names into the R_LIBS field:
>>
>> -L/opt/local/fftw/lib/   -lfftw_mpi  -lfftw
>>
>> --->   -L/path-where-fftw3-is-installed -lfftw3_mpi -lfftw3
>>
>> PS: For best performance on Intel-systems in sequential mode, see the
>> comment in
>> the UG  Chapter 11.1.1 about the mkl interface to fftw2xf  (or fftw3xf)
>>
>> Am 25.07.2012 17:42, schrieb Saeid Jalali:
>> > Hi Laurence,
>> > Thank you for your prompt reply.
>> > The problem is fixed by changing the -DFFTW3 to -DFFTW2!
>> > How did you find that?
>> >
>> > Sincerely yours,
>> > S. Jalali
>> > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>> > Saeid Jalali Asadabadi,
>> > Department of Physics, Faculty of Science,
>> > University of Isfahan (UI), Hezar Gerib Avenue,
>> > 81744 Isfahan, Iran.
>> > Phones:
>> > Dep. of Phys.   :+98-0311-793 2435
>> > Office   :+98-0311-793 4776
>> > Fax No.:+98-0311-793 4800
>> > E-mail  :sjalali at phys.ui.ac.ir > sjalali at phys.ui.ac.ir>
>> >:sjalali at sci.ui.ac.ir > sjalali at sci.ui.ac.ir>
>> >:sjalali at mailaps.org > sjalali at mailaps.org>
>> >:saeid.jalali.asadabadi at gmail.com > saeid.jalali.asadabadi at gmail.com>
>> >:s_jalali_a at yahoo.com > > yahoo.com>
>> > Homepage:http://sci.ui.ac.ir/~sjalali <
>> http://sci.ui.ac.ir/%7Esjalali>
>> > www  :http://www.ui.ac.ir 
>> > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>>
>> --
>>
>>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.atWWW:
>> http://info.tuwien.ac.at/theochem/
>> --
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
-- next part --
An HTML attachment was scrubbed...
URL:

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-26 Thread Peter Blaha 
composerxe-2011.3.174 and composer_xe_2011_sp1.9.293

Am 26.07.2012 10:17, schrieb Laurence Marks:
> Correction/expansion: there have been bugs in the inteface routines provided 
> in Intel mkl for fftw2, both sequential and mpi versions, and they contain 
> copyright statements so
> patched versions cannot be distributed. Have you tested the interface for 
> fftw3 in different mkl versions or only the latest?
>
> ---
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu  1-847-491-3996
> "Research is to see what everybody else has seen, and to think what nobody 
> else has thought"
> Albert Szent-Gyorgi
>
> On Jul 26, 2012 3:03 AM, "Laurence Marks"  > wrote:
>
> The mkl interface/routines for mpi are fixed? There have been problems 
> with earlier mkl versions.
>
> ---
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu  
> 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what 
> nobody else has thought"
> Albert Szent-Gyorgi
>
> On Jul 26, 2012 2:57 AM, "Peter Blaha"  > wrote:
>
> Or by putting the correct path and library-names into the R_LIBS 
> field:
>
>  -L/opt/local/fftw/lib/   -lfftw_mpi  -lfftw
>
> --->   -L/path-where-fftw3-is-installed -lfftw3_mpi -lfftw3
>
> PS: For best performance on Intel-systems in sequential mode, see the 
> comment in
> the UG  Chapter 11.1.1 about the mkl interface to fftw2xf  (or 
> fftw3xf)
>
> Am 25.07.2012 17:42, schrieb Saeid Jalali:
>  > Hi Laurence,
>  > Thank you for your prompt reply.
>  > The problem is fixed by changing the -DFFTW3 to -DFFTW2!
>  > How did you find that?
>  >
>  > Sincerely yours,
>  > S. Jalali
>  > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>  > Saeid Jalali Asadabadi,
>  > Department of Physics, Faculty of Science,
>  > University of Isfahan (UI), Hezar Gerib Avenue,
>  > 81744 Isfahan, Iran.
>  > Phones:
>  > Dep. of Phys.   :+98-0311-793 2435
>  > Office   :+98-0311-793 4776
>  > Fax No.:+98-0311-793 4800
>  > E-mail  :sjalali at phys.ui.ac.ir  phys.ui.ac.ir>  phys.ui.ac.ir>>
>  >:sjalali at sci.ui.ac.ir 
>   >
>  >:sjalali at mailaps.org  at mailaps.org>  mailaps.org>>
>  >:saeid.jalali.asadabadi at gmail.com 
>   at gmail.com
> >
>  >:s_jalali_a at yahoo.com  yahoo.com> >
>  > Homepage:http://sci.ui.ac.ir/~sjalali 
> 
>  > www  :http://www.ui.ac.ir 
>  > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>
> --
>
> 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  theochem.tuwien.ac.at>WWW: http://info.tuwien.ac.at/theochem/
> 
> --
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at  zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 

   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.atWWW: http://info.tuwien.ac.at/theochem/
---

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-26 Thread Saeid Jalali 
Hi Peter,
Thank you for your comments.
Yes, I installed the latest version of the fftw, fftw-3.3.2, and compiled 
successfully the WINE2k_12.1 using the -DFFTW3 too by giving the right path:
RP ?RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_solver_lp64 
-lmkl_blacs_lp64 -L/opt/local/fftw3/lib -lfftw3_mpi -lfftw3 $(R_LIBS)
??
?
Sincerely yours,
S. Jalali
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys. ? :+98-0311-793 2435
Office ? ? ? ? ? ? ? :+98-0311-793 4776
Fax No. ? ? ? ? ? ?:+98-0311-793 4800
E-mail ? ? ? ? ? ? ?:sjalali at phys.ui.ac.ir
? ? ? ? ? ? ? ? ? ? ?? ?? :sjalali at sci.ui.ac.ir
? ? ? ? ? ? ? ? ? ? ? ? ? :sjalali at mailaps.org
? ? ? ? ? ? ? ? ? ? ? ? ? :saeid.jalali.asadabadi at gmail.com
? ? ? ? ? ? ? ? ? ? ? ? ? :s_jalali_a at yahoo.com
Homepage ? ? ? ?:http://sci.ui.ac.ir/~sjalali
www ? ? ? ? ? ? ? ?? :http://www.ui.ac.ir
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/




 From: Peter Blaha 
To: A Mailing list for WIEN2k users  
Sent: Thursday, July 26, 2012 12:26 PM
Subject: Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1
 
Or by putting the correct path and library-names into the R_LIBS field:

? ? ?  -L/opt/local/fftw/lib/? ? ? ? ?  -lfftw_mpi? -lfftw

--->?  -L/path-where-fftw3-is-installed -lfftw3_mpi -lfftw3

PS: For best performance on Intel-systems in sequential mode, see the comment in
the UG? Chapter 11.1.1 about the mkl interface to fftw2xf? (or fftw3xf)

Am 25.07.2012 17:42, schrieb Saeid Jalali:
> Hi Laurence,
> Thank you for your prompt reply.
> The problem is fixed by changing the -DFFTW3 to -DFFTW2!
> How did you find that?
> 
> Sincerely yours,
> S. Jalali
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> Saeid Jalali Asadabadi,
> Department of Physics, Faculty of Science,
> University of Isfahan (UI), Hezar Gerib Avenue,
> 81744 Isfahan, Iran.
> Phones:
> Dep. of Phys.?  :+98-0311-793 2435
> Office? ? ? ? ? ? ?  :+98-0311-793 4776
> Fax No.? ? ? ? ? ? :+98-0311-793 4800
> E-mail? ? ? ? ? ? ? :sjalali at phys.ui.ac.ir <mailto:sjalali at 
> phys.ui.ac.ir>
>? ? ? ? ? ? ? ? ? ? ? ? ? ? :sjalali at sci.ui.ac.ir <mailto:sjalali at 
>sci.ui.ac.ir>
>? ? ? ? ? ? ? ? ? ? ? ? ? ? :sjalali at mailaps.org <mailto:sjalali at 
>mailaps.org>
>? ? ? ? ? ? ? ? ? ? ? ? ? ? :saeid.jalali.asadabadi at gmail.com 
><mailto:saeid.jalali.asadabadi at gmail.com>
>? ? ? ? ? ? ? ? ? ? :s_jalali_a at yahoo.com <mailto:s_jalali_a at yahoo.com>
> Homepage? ? ? ? :http://sci.ui.ac.ir/~sjalali <http://sci.ui.ac.ir/%7Esjalali>
> www? ? ? ? ? ? ? ? ? :http://www.ui.ac.ir <http://www.ui.ac.ir/>
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

-- 
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 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? ? WWW: http://info.tuwien.ac.at/theochem/
--
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-- next part --
An HTML attachment was scrubbed...
URL: 
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120726/53cd9fde/attachment.htm>

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-26 Thread Saeid Jalali 
In addition to composerxe-2011.2.137, I tried to compile the latest version of 
the code using l_cprof_p_11.1.073_intel64. The code is successfully 
comiled?using?l_cprof_p_11.1.073_intel64, mpich-1.2.7p1, fftw-2.1.5 and 
-DFFTW2.?But, there are several errors when I use??l_cprof_p_11.1.073_intel64, 
mpich-1.2.7p1, fftw-3.3.3 and -DFFTW3. This is in the case that there is not 
such a problem when I use composerxe-2011.2.137, mpich-1.2.7p1, fftw-3.3.3 and 
-DFFTW3.

?
>Hi Peter,
>Thank you for your comments.
>Yes, I installed the latest version of the fftw, fftw-3.3.2, and compiled 
>successfully the WINE2k_12.1 using the ->DFFTW3 too by giving the right path:
>RP ?RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_solver_lp64 
>-lmkl_blacs_lp64 ->L/opt/local/fftw3/lib -lfftw3_mpi -lfftw3 $(R_LIBS)
??


?


From: Peter Blaha 
To: A Mailing list for WIEN2k users  
Sent: Thursday, July 26, 2012 12:26 PM
Subject: Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

Or by putting the correct path and library-names into the R_LIBS field:

? ? ? -L/opt/local/fftw/lib/? ? ? ? ? -lfftw_mpi? -lfftw

--->? -L/path-where-fftw3-is-installed -lfftw3_mpi -lfftw3

PS: For best performance on Intel-systems in sequential mode, see the comment in
the UG? Chapter 11.1.1 about the mkl interface to fftw2xf? (or fftw3xf)

Am 25.07.2012 17:42, schrieb Saeid Jalali:
> Hi Laurence,
> Thank you for your prompt reply.
> The problem is fixed by changing the -DFFTW3 to -DFFTW2!
> How did you find that?


?


From: Laurence Marks 
To: A Mailing list for WIEN2k users  
Sent: Wednesday, July 25, 2012 8:14 PM
Subject: Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

It is in the userguide/release notes

On Wed, Jul 25, 2012 at 10:42 AM, Saeid Jalali  wrote:
> Hi Laurence,
> Thank you for your prompt reply.
> The problem is fixed by changing the -DFFTW3 to -DFFTW2!
> How did you find that?
>
> Sincerely yours,
> S. Jalali
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> Saeid Jalali Asadabadi,
> Department of Physics, Faculty of Science,
> University of Isfahan (UI), Hezar Gerib Avenue,
> 81744 Isfahan, Iran.
> Phones:
> Dep. of Phys.? :+98-0311-793 2435
> Office? ? ? ? ? ? ? :+98-0311-793 4776
> Fax No.? ? ? ? ? ? :+98-0311-793 4800
> E-mail? ? ? ? ? ? ? :sjalali at phys.ui.ac.ir
>? ? ? ? ? ? ? ? ? ? ? ? ? :sjalali at sci.ui.ac.ir
>? ? ? ? ? ? ? ? ? ? ? ? ? :sjalali at mailaps.org
>? ? ? ? ? ? ? ? ? ? ? ? ? :saeid.jalali.asadabadi at gmail.com
>? ? ? ? ? ? ? ? ? ? ? ? ? :s_jalali_a at yahoo.com
> Homepage? ? ? ? :http://sci.ui.ac.ir/~sjalali
> www? ? ? ? ? ? ? ? ? :http://www.ui.ac.ir
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>
> 
> From: Laurence Marks 
> To: A Mailing list for WIEN2k users 
> Sent: Wednesday, July 25, 2012 7:52 PM
> Subject: Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1
>
> Did you use -DFFTW2 in the parallel compile options? The first time
> around I forgot, but when I added this there were no problems.
>
> On Wed, Jul 25, 2012 at 10:19 AM, Saeid Jalali  
> wrote:
>> Hi Peter,
>> I compiled the new version of the code, WIEN2k_12.1, using mpich-1.2.7p1,
>> fftw-2.1.5, intel composerxe-2011.2.137.
>> I got the following error, as can be seen at the end of the
>> SRC_lapw0/compile.msg file which is attached to this email, ONLY in the
>> lapw0:
>> fft_modules.o: In function `fftw_parallel_mp_prepare_parallel_ffts_':
>> fft_modules.F:(.text+0x43): undefined reference to `fftw_mpi_init'
>> fft_modules.F:(.text+0xfe): undefined reference to
>> `fftw_mpi_local_size_3d_f03'
>> fft_modules.F:(.text+0x10f): undefined reference to `fftw_alloc_complex'
>> fft_modules.o: In function `fftw_parallel_mp_c3fft_':
>> fft_modules.F:(.text+0xcf0): undefined reference to `fftw_mpi_execute_dft'
>> fft_modules.F:(.text+0x198b): undefined reference to
>> `fftw_mpi_execute_dft'
>> fft_modules.F:(.text+0x3639): undefined reference to
>> `fftw_mpi_plan_dft_3d_f03'
>> fft_modules.F:(.text+0x42e9): undefined reference to
>> `fftw_mpi_plan_dft_3d_f03'
>> make[1]: *** [lapw0_mpi] Error 1
>> make[1]: Leaving directory `/usr/local/codes/wien2k/v12.1/SRC_lapw0'
>> make: *** [para] Error 2
>>
>> The SRC_x/compile.msg files are free of any errors apart from x=lapw0.
>> There are no such errors in the WIEN2k_11.1. The lapw0 of the WIEN2k_11.1
>> is
>> compiled and the whole of the code works smoothly.
>> Is something changed in the lapw0 of the new version so that we must
>> consider additional tasks for compiling the mpi version of the code?
-- next part --
An HTML attachment was scrubbed...
URL: 
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120726/b0dd4ef1/attachment.htm>

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-26 Thread pascal boulet 
Dear all,

Here is my little, own experience with
intel_12/composer_xe_2011_sp1.10.319/FFTW3/OpenMPI1.4 on a/HP Proliant
BL460c cluster/. I used the default options to compile WIEN2k_12 (except
for the path to the FFT libs). It worked fine.

However, at execution time, lapw0 systematically failed. At some point I
realised that the environment variable MKL_TARGET_ARCH was not set at
all when loading the intel_12 module.

I don't know if it is a "local" problem or a general one of the
intel_12/mkl.

HTH  somehow.

Pascal





On 26/07/2012 12:16, Peter Blaha wrote:
> composerxe-2011.3.174 and composer_xe_2011_sp1.9.293
>
> Am 26.07.2012 10:17, schrieb Laurence Marks:
>> Correction/expansion: there have been bugs in the inteface routines
>> provided in Intel mkl for fftw2, both sequential and mpi versions,
>> and they contain copyright statements so
>> patched versions cannot be distributed. Have you tested the interface
>> for fftw3 in different mkl versions or only the latest?
>>
>> ---
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu 
>> 1-847-491-3996
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought"
>> Albert Szent-Gyorgi
>>
>> On Jul 26, 2012 3:03 AM, "Laurence Marks" > > wrote:
>>
>> The mkl interface/routines for mpi are fixed? There have been
>> problems with earlier mkl versions.
>>
>> ---
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu 
>> 1-847-491-3996
>> "Research is to see what everybody else has seen, and to think
>> what nobody else has thought"
>> Albert Szent-Gyorgi
>>
>> On Jul 26, 2012 2:57 AM, "Peter Blaha"
>> mailto:pblaha at theochem.tuwien.ac.at>>
>> wrote:
>>
>> Or by putting the correct path and library-names into the
>> R_LIBS field:
>>
>>  -L/opt/local/fftw/lib/   -lfftw_mpi  -lfftw
>>
>> --->   -L/path-where-fftw3-is-installed -lfftw3_mpi -lfftw3
>>
>> PS: For best performance on Intel-systems in sequential mode,
>> see the comment in
>> the UG  Chapter 11.1.1 about the mkl interface to fftw2xf 
>> (or fftw3xf)
>>
>> Am 25.07.2012 17:42, schrieb Saeid Jalali:
>>  > Hi Laurence,
>>  > Thank you for your prompt reply.
>>  > The problem is fixed by changing the -DFFTW3 to -DFFTW2!
>>  > How did you find that?
>>  >
>>  > Sincerely yours,
>>  > S. Jalali
>>  > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>>  > Saeid Jalali Asadabadi,
>>  > Department of Physics, Faculty of Science,
>>  > University of Isfahan (UI), Hezar Gerib Avenue,
>>  > 81744 Isfahan, Iran.
>>  > Phones:
>>  > Dep. of Phys.   :+98-0311-793 2435
>>  > Office   :+98-0311-793 4776
>>  > Fax No.:+98-0311-793 4800
>>  > E-mail  :sjalali at phys.ui.ac.ir
>>  > >
>>  >:sjalali at sci.ui.ac.ir
>>  > >
>>  >:sjalali at mailaps.org
>>  > >
>>  >   
>> :saeid.jalali.asadabadi at gmail.com
>> 
>> > >
>>  >:s_jalali_a at yahoo.com
>>  > >
>>  > Homepage:http://sci.ui.ac.ir/~sjalali
>> 
>>  > www  :http://www.ui.ac.ir
>> 
>>  > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>>
>> --
>>
>> 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
>> WWW:
>> http://info.tuwien.ac.at/theochem/
>>
>> --
>> ___
>> Wien mailing list
>> Wien at zeus.theoche

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-27 Thread θΆŠι‡Žι›…θ‡³ 
Dear Pascal,

I replace $(MKL_TARGET_ARCH) with ia32 or intel64.

 L   Linker Flags: $(FOPT) -L$(MKLROOT)/lib/intel64 -pthread
for my case.

This can be related to MKL10.3.

http://software.intel.com/en-us/articles/intel-mkl-103-release-notes/

?mklvars.* script no longer set $FPATH in environment and internal
variable MKL_TARGET_ARCH will not be exported. This change will not
impact users as the Intel compiler no longer require the $FPATH
variable

-- 
Masanori Koshino
AIST, JAPAN
m-koshino at aist.go.jp

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-26 Thread Saeid Jalali 
Please, ignore my last report! I should report that the problem, reported 
below, was not due to the?l_cprof_p_11.1.073_intel64. It was due to my used 
mpich version. Indeed, Although I had installed?mpich-1.2.7p1,?my used mpich 
was another mpich and not?mpich-1.2.7p1.?I reinstalled the fftw3 
enabling?mpich-1.2.7p1, and reinstalled the code successfully 
with??l_cprof_p_11.1.073_intel64, mpif90 of mpich-1.2.7p1, fftw-3.3.3 and 
-DFFTW3 on an AMD system as well.?

From: Saeid Jalali 

To: A Mailing list for WIEN2k users  
Sent: Thursday, July 26, 2012 5:53 PM
Subject: Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1
 

In addition to composerxe-2011.2.137, I tried to compile the latest version of 
the code using l_cprof_p_11.1.073_intel64. The code is successfully 
comiled?using?l_cprof_p_11.1.073_intel64, mpich-1.2.7p1, fftw-2.1.5 and 
-DFFTW2.?But, there are several errors when I use??l_cprof_p_11.1.073_intel64, 
mpich-1.2.7p1, fftw-3.3.3 and -DFFTW3. This is in the case that there is not 
such a problem when I use composerxe-2011.2.137, mpich-1.2.7p1, fftw-3.3.3 and 
-DFFTW3.

?
>Hi Peter,
>Thank you for your comments.
>Yes, I installed the latest version of the fftw, fftw-3.3.2, and compiled 
>successfully the WINE2k_12.1 using the ->DFFTW3 too by giving the right path:
>RP ?RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_solver_lp64 
>-lmkl_blacs_lp64 ->L/opt/local/fftw3/lib -lfftw3_mpi -lfftw3 $(R_LIBS)
??
?

?


 From: Peter Blaha 
To: A Mailing list for WIEN2k users  
Sent: Thursday, July 26, 2012 12:26 PM
Subject: Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

Or by putting the correct path and library-names into the R_LIBS field:

? ? ? -L/opt/local/fftw/lib/? ? ? ? ? -lfftw_mpi? -lfftw

--->? -L/path-where-fftw3-is-installed -lfftw3_mpi -lfftw3

PS: For best performance on Intel-systems in sequential mode, see the comment in
the UG? Chapter 11.1.1 about the mkl interface to fftw2xf? (or fftw3xf)

Am 25.07.2012 17:42, schrieb Saeid Jalali:
> Hi Laurence,
> Thank you for your
 prompt reply.
> The problem is fixed by changing the -DFFTW3 to -DFFTW2!
> How did you find that?
 

?
From: Laurence Marks 
To: A Mailing list for WIEN2k users  
Sent: Wednesday, July 25, 2012 8:14 PM
Subject: Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

It is in the userguide/release notes

On Wed, Jul 25, 2012 at 10:42 AM, Saeid Jalali  wrote:
> Hi Laurence,
> Thank you for your prompt reply.
> The problem is fixed by changing the -DFFTW3 to -DFFTW2!
> How did you find that?
>
> Sincerely yours,
> S. Jalali
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> Saeid Jalali Asadabadi,
> Department of Physics, Faculty of Science,
> University of Isfahan (UI), Hezar Gerib Avenue,
> 81744 Isfahan, Iran.
> Phones:
> Dep. of Phys.? :+98-0311-793 2435
> Office? ? ? ? ? ? ? :+98-0311-793 4776
> Fax No.? ? ? ? ? ? :+98-0311-793 4800
> E-mail? ? ? ? ? ? ? :sjalali at phys.ui.ac.ir
>? ? ? ? ? ? ? ? ? ? ? ? ? :sjalali at sci.ui.ac.ir
>? ? ? ? ? ? ? ? ? ? ? ? ? :sjalali at mailaps.org
>? ? ? ? ? ? ? ? ? ? ? ? ? :saeid.jalali.asadabadi at gmail.com
>? ? ? ? ? ? ? ? ? ? ? ? ? :s_jalali_a at yahoo.com
> Homepage? ? ? ? :http://sci.ui.ac.ir/~sjalali
> www? ? ? ? ? ? ? ? ? :http://www.ui.ac.ir
>
 /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>
> 
> From: Laurence Marks 
> To: A Mailing list for WIEN2k users 
> Sent: Wednesday, July 25, 2012 7:52 PM
> Subject: Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1
>
> Did you use -DFFTW2 in the parallel compile options? The first time
> around I forgot, but when I added this there were no problems.
>
> On Wed, Jul 25, 2012 at 10:19 AM, Saeid Jalali  
> wrote:
>> Hi Peter,
>> I compiled the new version of the code,
 WIEN2k_12.1, using mpich-1.2.7p1,
>> fftw-2.1.5, intel composerxe-2011.2.137.
>> I got the following error, as can be seen at the end of the
>> SRC_lapw0/compile.msg file which is attached to this email, ONLY in the
>> lapw0:
>> fft_modules.o: In function `fftw_parallel_mp_prepare_parallel_ffts_':
>> fft_modules.F:(.text+0x43): undefined reference to `fftw_mpi_init'
>> fft_modules.F:(.text+0xfe): undefined reference to
>> `fftw_mpi_local_size_3d_f03'
>> fft_modules.F:(.text+0x10f): undefined reference to `fftw_alloc_complex'
>> fft_modules.o: In function `fftw_parallel_mp_c3fft_':
>> fft_modules.F:(.text+0xcf0): undefined reference to `fftw_mpi_execute_dft'
>> fft_modules.F:(.text+0x198b): undefined reference to
>> `fftw_mpi_execute_dft'
>> fft_modules.F:(.text+0x3639): undefined reference to
>>
 `fftw_mpi_plan_dft_3d_f03'
>> fft_modules.F:(.text+0x42e9): undefined reference to
>> `fftw_mpi_plan_dft_3d