[gpaw-users] installation on CentOS 6, parallel version not built

[Marcin Dulak]

On 05/30/12 16:57, Misha Monder wrote:
> Hello again,
>
> Using the latest config.py fixed it. I now have a functioning parallel 
> GPAW. Hurray!
>
> Thank you Marcin.
>
> I did get some errors while running the tests. Is there a script 
> available that will print out the versions for blas etc?

i made one more change to config.py
 From now atlas should be linked properly on RHEL/Fedora, before i think 
standard blas/lapack was used.
It's in fact a difficult question to say which libraries are used, if 
multiples linked,
and i'm not sure it can be answered by simply looking at ldd output:
ldd `which gpaw-python`
Moreover, we have still doubts what is the interplay between gpaw-python 
and numpy's blas
(https://listserv.fysik.dtu.dk/pipermail/gpaw-developers/2011-May/002027.html),
For example, gpaw-python built with the config.py before the todays 
changes (uses blas) will
alter the performance of numpy.dot (tried on Fedora 16):
sh-4.2$ gpaw-python gpaw/test/gemm.py
gpaw.gemm   1.45054793358
numpy.dot   0.55251121521
sh-4.2$ python gpaw/test/gemm.py
gpaw.gemm   1.47400808334
numpy.dot   0.163254022598

I would recommend trying 
http://developer.amd.com/Downloads/acml-4-4-0-gfortran-64bit.tgz ,
i think this version should work with the default CentOS 6 gcc 4.4.6.
Compare it against the atlas build (first the whole gpaw-test, then some 
larger, real life examples).
Would be nice to know if atlas seems fast enough.

Marcin

>
> Thanks again,
> Misha
>
> ------------------------------------------------------------------------
> *From:* Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>
> *To:* Misha Monder <misha_monder at yahoo.com>
> *Cc:* GPAW Users List <gpaw-users at listserv.fysik.dtu.dk>
> *Sent:* Wednesday, May 30, 2012 3:49:48 PM
> *Subject:* Re: [gpaw-users] installation on CentOS 6, parallel version 
> not built
>
> Hi,
>
> into the customize.py or retrieve the latest 
> https://trac.fysik.dtu.dk/projects/gpaw/browser/trunk/config.py,
> which performs the change.
>
> Marcin
>
> On 05/30/12 12:08, Misha Monder wrote:
>> Hello Marcin,
>>
>> Where do I add the given line of code?
>>
>> Thanks,
>> Misha
>>
>> ------------------------------------------------------------------------
>> *From:* Marcin Dulak <Marcin.Dulak at fysik.dtu.dk> 
>> <mailto:Marcin.Dulak at fysik.dtu.dk>
>> *To:* Misha Monder <misha_monder at yahoo.com> 
>> <mailto:misha_monder at yahoo.com>
>> *Cc:* GPAW Users List <gpaw-users at listserv.fysik.dtu.dk> 
>> <mailto:gpaw-users at listserv.fysik.dtu.dk>
>> *Sent:* Wednesday, May 30, 2012 2:25:41 PM
>> *Subject:* Re: [gpaw-users] installation on CentOS 6, parallel 
>> version not built
>>
>> Hi,
>>
>> it looks that one needs to use the following define on rhel6:
>> define_macros.append(('_GNU_SOURCE', '1'))
>>
>> Marcin
>>
>
>
> -- 
> ***********************************
>
> Marcin Dulak
> Technical University of Denmark
> Department of Physics
> Building 307, Room 229
> DK-2800 Kongens Lyngby
> Denmark
> Tel.: (+45) 4525 3157
> Fax.: (+45) 4593 2399
> email:Marcin.Dulak at fysik.dtu.dk  <mailto:Marcin.Dulak at fysik.dtu.dk>
>
> ***********************************
>
>


-- 
***********************************

Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

***********************************

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