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

[Pu ZHANG]

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)

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
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>
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
> 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 listgpaw-users at listserv.fysik.dtu.dkhttps://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
> Fax.: (+45) 4593 2399
> email: Marcin.Dulak at fysik.dtu.dk
>
> ***********************************
>
>
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