[CP2K:4562] Re: FFT problems for large cell

hut... at pci.uzh.ch hut... at pci.uzh.ch
Mon Aug 19 07:33:16 UTC 2013


are you using FFTW? Only this library allows for those very
large FFTs.



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
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Florian Schiffmann 
Sent by: cp... at googlegroups.com
Date: 08/17/2013 11:12AM
Subject: [CP2K:4562] Re: FFT problems for large cell

Hmm, do you mind sending me your input file so I can run a test on our computers? I ran 120A cells before and it worked fine, so it would be good to have a 1 to 1 comparison. If you don't want to post it here, my e-mail can be found on http://www.nanosim.mat.ethz.ch/people/postdocs/florschi.


On Friday, August 16, 2013 9:02:45 PM UTC+2, Alex Vozny wrote:
Thanks, Flo.
Unfortunately, this doesn't help.
Any other suggestions?
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