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

[Marcin Dulak]

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
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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

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