Value of AWH coordinate not set for certain numbers of MPI ranks - Redmine #2441
Archive from user: Viveca Lindahl
I have a simulation with AWH that runs fine for a smaller number of
ranks, e.g.: aprun -n 32 -N 32 $gmx mdrun -npme 0 -ntomp 1
but when
instead using -n 64
I get:
Simulation instability detected:
Function: void gmx::CoordState::setCoordValue(const gmx::Grid&, const double*)
Coordinate 1 of an AWH bias has a value 0.000000 which is more than 10 sigma
MPI rank: 32 (out of 64)
out of the AWH range of [0.250000, 0.600000]. You seem to have an unstable
reaction coordinate setup or an unequilibrated system.
(from redmine: issue id 2441, created on 2018-03-11 by gmxdefault, closed on 2018-03-16)
- Relations:
- relates #2488 (closed)
- Changesets:
- Revision 97240d25 by Berk Hess on 2018-03-14T10:54:54Z:
Fix COM pulling with external potential with #ranks>32
With more than 32 PP-ranks, the pull code could use only a subset
of the PP-ranks. This change forces all ranks to do pulling when
external potentials are present (currently only used by AWH).
Fixes #2441
Change-Id: I8501024b7961600ec79f3707e239ddf25525aa79
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