[CP2K:4255] Poisson Solver's requirement for FFTSG library

hut... at pci.uzh.ch hut... at pci.uzh.ch
Sat Jan 19 14:59:01 CET 2013


Hi

the Wavlet Poisson solver uses internaly the FFTSG library.
This is hard coded and cannot be changed. You can still use
FFTW3 for all the other parts of the code.
There are some technical issues with this that affect performance,
but there should be no accuracy problem.

best regards

Juerg Hutter
 

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: JingQiang 
Sent by: cp... at googlegroups.com
Date: 01/19/2013 08:49AM
Subject: [CP2K:4255] Poisson Solver's requirement for FFTSG library

Dear cp2k developers,

I am wondering why does wavelet based Poisson solver requires the usage of FFTSG library for calculations? How does it affect the accuracy of our results if FFTW3 library is used instead? 

If this imposes a serious issue, can I suggest that the program shall not proceed calculation once the FFTSG library is not used? Thank you.

Cheers,
JQ
PhD student, Tampere University of Technology.  
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