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

[Marcin Dulak]

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
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>
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-- 
***********************************
  
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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