Hello,
In previous versions I do not get that error. My potential uses tables for non
bonded intermolecular interactions. In gromacs-4.0 I get the following:
WARNING: For the 1131 non-zero entries for table 1 in table_CGAC_CGCNZ.xvg the
forces deviate on average 222% from minus the
numerical derivative of the potential
and in the end:
NOTE: Turning on dynamic load balancing
Step 8:
The charge group starting at atom 930 moved than the distance allowed by the
domain decomposition (0.932308) in direction X
distance out of cell -34873385.214308
Old coordinates: 2.590 3.591 2.789
New coordinates: -34873382.919 0.319 1.806
Old cell boundaries in direction X: 2.298 3.455
New cell boundaries in direction X: 2.295 3.454
-------------------------------------------------------
Program mdrun, VERSION 4.0
Source code file: domdec.c, line: 3440
Fatal error:
A charge group moved too far between two domain decomposition steps
This usually means that your system is not well equilibrated
Is this something I'm doing wrong or a bug?
Thank you,
Nikos
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