[ase-users] multi-threads neglected by wannier calculation

[Marcin Dulak]

Hi,

On 11/14/2014 10:36 AM, Bing Huang wrote:
> Hi, ase users,
> It's my experience that ASE2 could utilize multi-threads to speed up 
> Wannier calculation in ASE2/DACAPO in my old platforms. Recently, i 
> migrated to new platform (new hardware/software), but the 
> multi-threads is totally neglected by Python. Could anybody give me a 
> hint on how to make it work?
>
> PS: Multi-threading calculation is initiated at the step of MDMin 
> minimization (which is a function in Numeric, called when doing 
> Wannier calculation). i've compiled python2.4 with icc 13.1 (the 
> option --without-gcc is not set and the --with-threads is enabled by 
> default). The reason i don't utilize ase3 to do wannier calculation is 
> that there are really a bunch of bugs with certain file missing.
ASE2 is no longer supported.
Please provide the failing ASE3 script + the error.

Best regards,

Marcin
> Besides, gcc is not fully used to build python2.4 for the reason of 
> errors listed below when calling wannier function:
>
>   File 
> "/usr/local/lib/python2.4/site-packages/ASE/Utilities/Wannier/Wannier.py", 
> line 62, in __init__
>     self.CheckNumeric()
>   File 
> "/usr/local/lib/python2.4/site-packages/ASE/Utilities/Wannier/Wannier.py", 
> line 100, in CheckNumeric
>     raise 'LinearAlgebra.Heigenvectors fails'
> LinearAlgebra.Heigenvectors fails
>
> Best regards,
> Bing
>
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20141114/5bba919e/attachment-0001.html>