| commit | 700d6f3870888d7f17d9c50bea477159369a3483 | |
| author | Berk Hess <hess@kth.se> | |
| Sat, 2 Dec 2017 00:25:35 +0000 (2 01:25 +0100) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Tue, 5 Dec 2017 00:31:09 +0000 (5 01:31 +0100) | ||
| tree | b80d621451c2ad29c9cac977f3b00ad691f6a10d | treesnapshot (tar.gz zip) |
| parent | 19a1ac53664e551bd73c57eaefa8619d7897866d | commitdiff |
Fix DD exact continuation bug
With domain decomposition the local atom density, used for setting
the search grid for sorting particles, was based on the local atom
count including atoms/charge groups that would be moved to
neighboring cells. This lead do a different density value, which in turn
could result in a different number of search grid cells and thus
a different summation order during a run versus when continuing a run
from checkpoint, when no atoms would be moved. Now exact continuation
is guaranteed for the domdec module with the mdrun -reprod option.
Refs #2318
Change-Id: I78452c7dfcf3ca6bdee63ece3795efc7e4ac467f
With domain decomposition the local atom density, used for setting
the search grid for sorting particles, was based on the local atom
count including atoms/charge groups that would be moved to
neighboring cells. This lead do a different density value, which in turn
could result in a different number of search grid cells and thus
a different summation order during a run versus when continuing a run
from checkpoint, when no atoms would be moved. Now exact continuation
is guaranteed for the domdec module with the mdrun -reprod option.
Refs #2318
Change-Id: I78452c7dfcf3ca6bdee63ece3795efc7e4ac467f
| src/gromacs/domdec/domdec.cpp | diffblobblamehistory |