| commit | b7bcff77595f7b1ae0647e340539caf4db8a757a | |
| author | Berk Hess <hess@kth.se> | |
| Fri, 26 Sep 2014 18:38:29 +0000 (26 20:38 +0200) | ||
| committer | Gerrit Code Review <gerrit@gerrit.gromacs.org> | |
| Mon, 29 Sep 2014 14:46:18 +0000 (29 16:46 +0200) | ||
| tree | 2e27749ba8cc8958030ff1635bf56d6edaba68c7 | treesnapshot (tar.gz zip) |
| parent | 0f1df108f188a71a47a36201bebe30a799d854fe | commitdiff |
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
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 | diffblobblamehistory |