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

[Bing Huang]

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. 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
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