Fix PME order and grid size checks
commitde0008dc1f7a3791510d4a3f56d2aac36fe07d6e
authorBerk Hess <hess@kth.se>
Tue, 17 Jan 2017 13:08:09 +0000 (17 14:08 +0100)
committerMark Abraham <mark.j.abraham@gmail.com>
Thu, 19 Jan 2017 15:24:39 +0000 (19 16:24 +0100)
tree35997d59c7831c87dcec81dc53b41915ae9ff011
parent359377ba007aeb1fd7ab75d560667d3a79f1dcc6
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
src/gromacs/ewald/pme-internal.h
src/gromacs/ewald/pme-load-balancing.cpp
src/gromacs/ewald/pme-spread.cpp
src/gromacs/ewald/pme.cpp
src/gromacs/ewald/pme.h
src/gromacs/fft/calcgrid.cpp
src/gromacs/fft/calcgrid.h
src/gromacs/gmxana/gmx_pme_error.cpp
src/gromacs/gmxana/gmx_tune_pme.cpp
src/gromacs/gmxpreprocess/grompp.cpp