Hello,
I've been trying to run a simulation using anisotropic pressure coupling (I
want to allow the box to adjust to the right size for a zero-pressure
simulation). I am using the following settings in the .mdp file:
Pcoupl = Berendsen
pcoupltype = anisotropic
tau_p = 2.0
compressibility = 4.5e-05 4.5e-05 4.5e-05 0 0 0
ref_p = 0 0 0 0 0 0
I can grompp the mdp file without error, but when I try to execute mdrun on
the tpr file, I obtain the following message:
Fatal error:
Domain decomposition has not been implemented for box vectors that have
non-zero components in directions that do not use domain decomposition:
ncells
= 1 8 1, box vector[2] = -nan -nan 0.000000
If I change the pressure coupling to isotropic and delete the spare matrix
components from the settings, the simulation runs without error.
Am I not properly specifying the parameters? Is there another error that I
could be missing?
Thank you,
Adriaan
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