[gpaw-users] Error in running the first GPAW tutorial example

[Marcin Dulak]

On 07/02/2014 09:31 AM, Pu ZHANG wrote:
> Hi, Marcin!
>
> There's still a question. According to the definition of the 
> environment variabl GPAW_FFTWSO, GPAW should be able to choose the 
> right library, i.e., libmkl_intel_lp64.so in this case. So why do we 
> need to specify it explicitly?
the code just loops over a list and chooses the first library found:
https://trac.fysik.dtu.dk/projects/gpaw/browser/trunk/gpaw/fftw.py

Best regards,

Marcin
>
> Thanks!
>
>
>     Best regards, Pu Zhang
>
> --
> Postdoc
> The group of Structured Electromagnetic Materials
> Department of Photonics Engineering
> Technical University of Denmark
> Ørsteds Plads, Building 345v, 166
> 2800, Kgs. Lyngby
> E-mail: puzha at fotonik.dtu.dk <mailto:puzha at fotonik.dtu.dk>
> Homepage: http://www.dtu.dk/Service/Telefonbog/Person?id=91944&tab=0
> Phone: 45 25 36 43
> Fax: 45 93 65 81
>
>
> On Wed, Jul 2, 2014 at 9:17 AM, Marcin Dulak 
> <Marcin.Dulak at fysik.dtu.dk <mailto:Marcin.Dulak at fysik.dtu.dk>> wrote:
>
>     Hi,
>
>
>     On 07/01/2014 05:26 PM, Pu ZHANG wrote:
>>     Hi, Marcin!
>>
>>     It indeed works if I do
>>
>>     export GPAW_FFTWSO=""
>>
>>     (by the way, what does this line of export means and why the
>>     error occurs without this line)
>     please see here
>     http://listserv.fysik.dtu.dk/pipermail/gpaw-developers/2013-November/004278.html
>
>     Best regards,
>
>     Marcin
>
>>
>>     It turns out libmkl_intel_lp64.so is the right one to export. And
>>     what's the difference with the previous line, i.e., export ""?
>>
>>     Thanks a lot!
>>
>>
>>         Best regards, Pu Zhang
>>
>>     --
>>     Postdoc
>>     The group of Structured Electromagnetic Materials
>>     Department of Photonics Engineering
>>     Technical University of Denmark
>>     Ørsteds Plads, Building 345v, 166
>>     2800, Kgs. Lyngby
>>     E-mail: puzha at fotonik.dtu.dk <mailto:puzha at fotonik.dtu.dk>
>>     Homepage: http://www.dtu.dk/Service/Telefonbog/Person?id=91944&tab=0
>>     Phone: 45 25 36 43
>>     Fax: 45 93 65 81
>>
>>
>>     On Tue, Jul 1, 2014 at 1:43 PM, Marcin Dulak
>>     <Marcin.Dulak at fysik.dtu.dk <mailto:Marcin.Dulak at fysik.dtu.dk>> wrote:
>>
>>         Hi,
>>
>>
>>         On 07/01/2014 10:03 AM, Pu ZHANG wrote:
>>>         Hi, all!
>>>
>>>         I'm pretty new to GPAW, so please forgive me for possibly
>>>         silly questions :p
>>>
>>>         After being able to run a very simple GPAW script, I try to
>>>         follow the tutorial. And new problems occur... According to
>>>         the error message, it seems related to MPI. Since the error
>>>         info is very long, I don't copy it in the email.
>>>
>>>         I attach relevant files with this email in case they are
>>>         needed to diagnose the errors.
>>         this could be related to GPAW finding an incorrect version of
>>         fftw (/usr/lib64/libfftw3.so).
>>         Try to: export GPAW_FFTWSO=""
>>         If this works, use: ldd `which gpaw-python` in order to find
>>         which mkl gpaw is linked to and provide the mkl library
>>         containing fft
>>         by: export GPAW_FFTWSO="libmkl_rt.so" or similar.
>>
>>         Best regards,
>>
>>         Marcin
>>>
>>>         Thanks!
>>>
>>>
>>>             Best regards, Pu Zhang
>>>
>>>         --
>>>         Postdoc
>>>         The group of Structured Electromagnetic Materials
>>>         Department of Photonics Engineering
>>>         Technical University of Denmark
>>>         Ørsteds Plads, Building 345v, 166
>>>         2800, Kgs. Lyngby
>>>         E-mail: puzha at fotonik.dtu.dk <mailto:puzha at fotonik.dtu.dk>
>>>         Homepage:
>>>         http://www.dtu.dk/Service/Telefonbog/Person?id=91944&tab=0
>>>         Phone: 45 25 36 43
>>>         Fax: 45 93 65 81
>>>
>>>
>>>         _______________________________________________
>>>         gpaw-users mailing list
>>>         gpaw-users at listserv.fysik.dtu.dk  <mailto:gpaw-users at listserv.fysik.dtu.dk>
>>>         https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>
>>
>>         -- 
>>         ***********************************
>>           
>>         Marcin Dulak
>>         Technical University of Denmark
>>         Department of Physics
>>         Building 307, Room 229
>>         DK-2800 Kongens Lyngby
>>         Denmark
>>         Tel.:(+45) 4525 3157  <tel:%28%2B45%29%204525%203157>
>>         Fax.:(+45) 4593 2399  <tel:%28%2B45%29%204593%202399>
>>         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  <tel:%28%2B45%29%204525%203157>
>     Fax.:(+45) 4593 2399  <tel:%28%2B45%29%204593%202399>
>     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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