[gmx-users] Fatal error: Shake block crossing node boundaries

[Jianwei Wang]

Hello, I got an error message while using 8 processors becuase of Shake
block crossing node boundaries. Everything was fine when I used a single
processor. Any idea how to ease this problem? Thanks! JW

The error message:
============
splitting topology...
Walking down the molecule graph to make shake-blocks
There are 1470 charge group borders and 1470 shake borders
There are 1470 total borders
Division over nodes in atoms:
     321     321     320     321     321     321     324     321
-------------------------------------------------------
Program grompp, VERSION 3.3
Source code file: splitter.c, line: 121
                                                                          
     
Fatal error:
Shake block crossing node boundaries
constraint between atoms (0,680)
==============