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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