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

[Pu ZHANG]

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?

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


On Wed, Jul 2, 2014 at 9:17 AM, Marcin Dulak <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
> 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
>>
>> ***********************************
>>
>>
>
>
> --
> ***********************************
>
> 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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