| commit | de0008dc1f7a3791510d4a3f56d2aac36fe07d6e | |
| author | Berk Hess <hess@kth.se> | |
| Tue, 17 Jan 2017 13:08:09 +0000 (17 14:08 +0100) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Thu, 19 Jan 2017 15:24:39 +0000 (19 16:24 +0100) | ||
| tree | 35997d59c7831c87dcec81dc53b41915ae9ff011 | treesnapshot (tar.gz zip) |
| parent | 359377ba007aeb1fd7ab75d560667d3a79f1dcc6 | commitdiff |
Fix PME order and grid size checks
The PME grid size restrictions were not checked in grompp.
Now both grompp and mdrun check the grid size. Both checks are done
with the same minimum grid size independent of DD and OpenMP settings.
Renamed calc_grid to calcFftGrid and let it take the minimum grid size
into account.
Also corrected an assert that checked for pme_order>=4 iso 3.
Change-Id: I57b300f4a413ea2942fa671be67839be7ae16c39
The PME grid size restrictions were not checked in grompp.
Now both grompp and mdrun check the grid size. Both checks are done
with the same minimum grid size independent of DD and OpenMP settings.
Renamed calc_grid to calcFftGrid and let it take the minimum grid size
into account.
Also corrected an assert that checked for pme_order>=4 iso 3.
Change-Id: I57b300f4a413ea2942fa671be67839be7ae16c39