[gmx-users] 'SHAKE' : gromacs 4.0.7

Ramachandran G gtrama at gmail.com
Tue Apr 20 23:49:10 CEST 2010

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100420/9919ec9d/attachment.html>

More information about the gromacs.org_gmx-users mailing list