[gmx-users] 'SHAKE' : gromacs 4.0.7

[Lucio Ricardo Montero Valenzuela]

When you run GROMACS in parallel, by default it does domain
descomposition, so if your constraints run across the charge groups,
SHAKE can not run.

El mar, 20-04-2010 a las 14:49 -0700, Ramachandran G escribió:
> Hello gromacs users:
>         I installed the new version of gromacs and tried to run
> 'mdrun_mpi' in parrallel but it gives the error pasted below.
> When i switched the constrain from 'shake'  to 'lincs' it runs.   I
> know 'shake' algorithm compilation was done but i don't why
> i am getting this error.  The error does not arise when i run it in
> serial. Any help will be highly appreciated. 
> 
> ----------------------------------------------------------------------------------
> Program mdrun_mpi_d, VERSION 4.0.7
> Source code file: constr.c, line: 830
>       
> Fatal error:
> SHAKE is not supported with domain decomposition and constraint that
> cross charge group boundaries, use LINCS
> ----------------------------------------------------------------------------------------------
> 
> best,
> Rama
> -- 
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