QM/MM grid generation error

Noam Bernstein no... at bollweevil.gdbg.org
Mon Jul 30 21:40:00 CEST 2012


Specifically, I the
 pw_grid_n_for_fft           54          54          48
is not the same as the input grid size (in the 2nd dimension).
 n           54          50          48

Clearly the code thinks that should never happen.  Is it a bug, or just
some unforeseen choice of fftw libraries, for example (I'm using
fftw3)?

      Noam



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