[CPMD-list] Compiling cpmd2cube on BG/L

[Axel Kohlmeyer]

On Mon, 23 Apr 2007, Matteo Guglielmi wrote:

matteo,

MG> >
MG> >   
MG> Do I have to download & compile them in my home?

if fftw-2 is not installed on the frontend in 
a usable form, yes.

in theory you can also compile cpmd2cube with FFT_DEFAULT,
but then you have to force your jobs to use grids that
are compatible with FFT_DEFAULT. the default fft supports
only roots 2, 3, and 5 whereas FFTW also supports 7 and 11
(which makes it occasionally quite a bit faster, since you
can get away with up to 20% less grid points).

ciao,
   axel.


p.s.: please keep cpmd-list in the cc, so that people
can follow up on this and get the resolution of the
problem when they search the mailing list archives. thanks.


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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
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