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