[gmx-users] Load imbalance and Y size error

Mark Abraham Mark.Abraham at anu.edu.au
Thu Oct 8 14:46:03 CEST 2009

Berk Hess wrote:
> Hi,
> Do not "randomly" change the fourierspacing.
> Are you really using PME in vacuum?
> The box size can only change if you have pressure coupling turned on,
> which should, obviously, should not do in vacuum.

This suggests adding a warning about pressure coupling when the atomic 
distribution is strongly non-homogeneous... but what's an easy test for 
that? Is a 3x3x3 grid search in grompp out of the question? More than 
50% variation in atom number density per grid volume would probably pick 
up vacuum simulations but not show false-positive membrane simulations.


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