[gmx-users] default -rdd with distance restraints seems too large
chris.neale at mail.utoronto.ca
Thu Oct 17 05:16:11 CEST 2013
I have a system that also uses a set of distance restraints
The box size is:
7.12792 7.12792 10.25212
When running mdrun -nt 8, I get:
There is no domain decomposition for 8 nodes that is compatible with the given box and a minimum cell size of 3.62419 nm
However, the largest restrained distance is 2.0 nm and the largest displacement between restrained atoms is 2.63577 nm
So why does mdrun set -rdd to 3.62419 nm ?
If I run mdrun -rdd 2.8 everything works fine.
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