[ase-users] << running ASE problem with Intel MKL >>

[Ask Hjorth Larsen]

Hi

2012/9/28 I. Camps <i_camps at yahoo.com.br>:
> Hello all,
>
> I have been using ASE locally for a short time.
>
> Now, I installed in a computer facility to run it using PBS system.
>
> After installed ASE (3.6.0) I tried to run the "testase.py" script and get
> the following error:
>
> MKL FATAL ERROR: /usr/local/intel/cmkl//10.0.3.020/lib/64/libmkl_i2p.so:
> undefined symbol: i_free
>
> This error also appear when running the Si example from the ASE site (using
> SIESTA calculator).
>
> Do you have any idea how to solve this problem?
>
> Best regards,
>
> Camps
>
> PD: the SIESTA code runs alone without any error.

ASE does not link directly to MKL.  It is however likely that there is
a problem with e.g. the numpy installation.  Can you run the numpy
tests?

Regards
Ask