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(parent: 0f1df10) | patch
Fix calc_grid avoiding PME grid factor 84
authorBerk Hess <hess@kth.se>
Fri, 26 Sep 2014 18:38:29 +0000 (20:38 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Mon, 29 Sep 2014 14:46:18 +0000 (16:46 +0200)
commitb7bcff77595f7b1ae0647e340539caf4db8a757a
tree2e27749ba8cc8958030ff1635bf56d6edaba68c7tree | snapshot
parent0f1df108f188a71a47a36201bebe30a799d854fecommit | diff
Fix calc_grid avoiding PME grid factor 84

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
src/gromacs/gmxlib/calcgrid.c diff | blob | history
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