[gmx-users] mpi version
prasad.gajula at uni-osnabrueck.de
Wed Jun 9 14:35:30 CEST 2004
Dear Gromacs Users,
when I make simulations for my molecule using the mdp opton
constraints=none or hbonds, it is running well on 2 nodes( i.e 4
but, when I use the option constraints=all-bonds grompp giving an error
message like this.......
Checking consistency between energy and charge groups...
Walking down the molecule graph to make shake-blocks
There are 3754 charge group borders and 8 shake borders
There are 13 total borders
Division over nodes in atoms:
0 6047 2335 449
Fatal error: Shake block crossing node boundaries
constraint between atoms (5685,8748)
But, when I use only one processor it is working well for constrints=
Could any one suggest me what should I do now to use 4 processors to work
for my md simulations with mdp option constraints=all-bonds!
PS: I am freezing the Backbone during my run..hope it is irrelevant.
Thank you very much in advance!
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