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(parent: f11344e) | patch
Respect user input for nstcomm
authorPascal Merz <pascal.merz@me.com>
Thu, 7 Jan 2021 08:39:05 +0000 (08:39 +0000)
committerMark Abraham <mark.j.abraham@gmail.com>
Thu, 7 Jan 2021 08:39:05 +0000 (08:39 +0000)
commit3cbf1ecb9a7afa9c4e285bcfd26cab3e52bbc1a5
treeb8fbf58392d9b8b644fd41e60e37e50d841e7806tree | snapshot
parentf11344e544f697f871bbc4d1bbbb3ec32f94192dcommit | diff
Respect user input for nstcomm

This replaces do_md overwriting ir->nstcomm by a warning at grompp
time. Until now, nstcomm was set to the computed global communication
frequency if nstcomm was smaller. The user is now informed at grompp
time that their choice is not optimal, but the set value is respected.
The criterion for the warning now also encompasses any value for
nstcomm that is not a multiple of the global communication frequency.

Resolves a TODO, and refs #3854.
src/gromacs/gmxpreprocess/grompp.cpp diff | blob | history
src/gromacs/mdlib/md_support.cpp diff | blob | history
src/gromacs/mdlib/md_support.h diff | blob | history
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