Hi CP2K community, I am trying to take advantage of the fftw pre-planning in my QM/MM calculation. However, I am unable to get CP2K to write or read the wisdom file. If I start without wisdom file and defining PREFERRED_FFT_LIBRARY FFTW3, FFTW_PLAN_TYPE PATIENT and FFTW_WISDOM_FILE_NAME ./wisdom.dat, at the end of the cycles it throws the error message: Error exporting wisdom to file wisdom.dat pw/fft/fftw3_lib.F:161 ===== Routine Calling Stack ===== 1 CP2K On the other hand, if I generate a generic wisdom using fftw-wisdom (same version, architecture, fftw plan type and OMP set up that I then use with CP2K), the error is: Error importing wisdom from file wisdom_fftw-wisdom.dat pw/fft/fftw3_lib.F:222 ===== Routine Calling Stack ===== 1 CP2K I have tested with the container version cp2k_2024.1_mpich_generic_psmp.sif (arch=linux-rocky8-sapphirerapids) and also with the CP2K version 2024.1 available in spack for arch=linux-rocky8-skylake_avx512. The version of fftw in both cases is 3.3.10. Does anyone have any hints as to what might be causing the problem? By removing FFTW_WISDOM_FILE_NAME keyword from the input, the job terminates without error. But I can't take advantage of the wisdom pre-planning. Best, Santiago Movilla <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, March 30, 2015 at 4:43:44 PM UTC+2 Iain Bethune wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi Martin, To really check it is working, I would run again with FFTW_PLAN_TYPE PATIENT and FFTW_WISDOM_FILE_NAME set to the location of your file - this should still read the wisdom, and the planning time should be much shorter, while still giving the expected performance. - Iain -- Iain Bethune Project Manager, EPCC Email: <a href data-email-masked rel="nofollow">ibet...@epcc.ed.ac.uk</a> Twitter: @IainBethune Web: <a href="http://www2.epcc.ed.ac.uk/~ibethune" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://www2.epcc.ed.ac.uk/~ibethune&source=gmail&ust=1718871548050000&usg=AOvVaw27YzpFHkdkDIrC6NiN7IhU">http://www2.epcc.ed.ac.uk/~ibethune</a> Tel/Fax: <a href="tel:+44%20131%20650%205201" value="+441316505201" target="_blank" rel="nofollow">+44 (0)131 650 5201</a>/6555 Mob: <a href="tel:+44%207598%20317015" value="+447598317015" target="_blank" rel="nofollow">+44 (0)7598317015</a> Addr: 2404 JCMB, The King's Buildings, Peter Guthrie Tait Road, Edinburgh, EH9 3FD > On 30 Mar 2015, at 15:16, M. Brehm <<a href data-email-masked rel="nofollow">brehmin...@googlemail.com</a>> wrote: > > Hi, > > thank you for the detailed explanation. I just tried a small example with just one single calculation. I was able to create a Wisdom file with FFTW_PLAN_TYPE PATIENT just by specifying FFTW_WISDOM_FILE_NAME. Running the same calculation without FFTW_PLAN_TYPE PATIENT, but reading that Wisdom file instead, gives exactly the same performance as above. That's great. Thank you again for enlightening this :-) > > Best regards, > Martin > > -- > You received this message because you are subscribed to the Google Groups "cp2k" group. > To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. > To post to this group, send email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>. > Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://groups.google.com/group/cp2k&source=gmail&ust=1718871548050000&usg=AOvVaw0cSNCutreIdxzNGuRP0Qwd">http://groups.google.com/group/cp2k</a>. > For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/optout&source=gmail&ust=1718871548050000&usg=AOvVaw2BBXgUXjCBd98BP9YCyfQd">https://groups.google.com/d/optout</a>. -- The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336. </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/1486873b-95ff-48d1-9245-897f1dbf5e56n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/1486873b-95ff-48d1-9245-897f1dbf5e56n%40googlegroups.com</a>.