Hi CP2K community, <br /><br />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. <br /><br />If I start without wisdom file and defining<span><span> PREFERRED_FFT_LIBRARY FFTW3,</span></span> FFTW_PLAN_TYPE PATIENT and FFTW_WISDOM_FILE_NAME ./wisdom.dat, at the end of the cycles it throws the error message: <br /><br /><i>Error exporting wisdom to file wisdom.dat<br />pw/fft/fftw3_lib.F:161 <br /> ===== Routine Calling Stack ===== <br /> 1 CP2K </i><br /><br />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: <br /><br /><i>Error importing wisdom from file wisdom_fftw-wisdom.dat<br />pw/fft/fftw3_lib.F:222<br /> ===== Routine Calling Stack ===== <br /> 1 CP2K </i><br /><br />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. <br /><br />Does anyone have any hints as to what might be causing the problem?<br />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.<br /><br />Best, <br /><br />Santiago Movilla
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
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>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ac8265f4-ed2a-45a5-be6d-7dd7e8b87eafn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ac8265f4-ed2a-45a5-be6d-7dd7e8b87eafn%40googlegroups.com</a>.<br />