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Fix calc_grid avoiding PME grid factor 84
author
Berk Hess
<hess@kth.se>
Fri, 26 Sep 2014 18:38:29 +0000
(20:38 +0200)
committer
Gerrit Code Review
<gerrit@gerrit.gromacs.org>
Mon, 29 Sep 2014 14:46:18 +0000
(16:46 +0200)
Due to an indexing issue, it was unlikely that calc_grid, and thus
grompp, would choose a PME grid of 84*2^n and instead use a factor 96.
For a cubic box, this could increase the FFT cost by a factor 1.5.
Fixes #1605.
Change-Id: I8d6a85a98267af053b66867722fc5626ef907964
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