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

[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 <http://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" <L-marks at northwestern.edu
>> <mailto:L-marks at northwestern.edu>> 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 <http://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"
>> <pblaha at theochem.tuwien.ac.at <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
>> <mailto:sjalali at phys.ui.ac.ir> <mailto: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> <mailto:sjalali at sci.ui.ac.ir
>> <mailto:sjalali at sci.ui.ac.ir>>
>>          >                            :sjalali at mailaps.org
>> <mailto:sjalali at mailaps.org> <mailto:sjalali at mailaps.org
>> <mailto:sjalali at mailaps.org>>
>>          >                           
>> :saeid.jalali.asadabadi at gmail.com
>> <mailto:saeid.jalali.asadabadi at gmail.com>
>> <mailto: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> <mailto: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
>> <mailto:blaha at theochem.tuwien.ac.at>    WWW:
>> http://info.tuwien.ac.at/theochem/
>>        
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>

-- 
Pascal Boulet, PhD, computational chemist
Aix-Marseille Université 
Laboratoire MADIREL
Avenue Normandie-Niemen
13397 Marseille Cedex 20
France
**********
Tel. (+33) (0)413.55.18.10
Fax. (+33) (0)413.55.18.50
**********
pascal.boulet at univ-amu.fr
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