[gmx-users] How to circumvent shake-block errors ?

Marc Baaden baaden at smplinux.de
Fri Dec 14 01:15:04 CET 2001


just came across an error I hadn't seen before ...
looks like this:

Walking down the molecule graph to make shake-blocks
There are 4228 charge group borders and 1 shake borders
There are 4228 total borders
Division over nodes in atoms:
  3633  3634
Fatal error: Shake block crossing node boundaries
constraint between atoms (3632,3637)

I can see that there might be a problem splitting a constrained
bond over 2 processors .. is there a way to cricumvent this ?
(I have only 1 molecule in my simulation).

Thanks in advance,
  Marc Baaden

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