[gmx-users] what does the error mean

xiaoyi li xiaoyi at xray.bmc.uu.se
Thu Oct 30 11:32:01 CET 2003


My system is composed from two proteins, two axt molecules and a box of
water. During the MD run by Gromacs, it is always stopped at 200ps or
less because of error.

At the end of .log file, it shows:

Constraint error in algorithm Lincs at step 10767
t = 21.534 ps: Water molecule starting at atom 45552 can not be settled.
Check for bad contacts and/or reduce the timestep.Wrote pdb files with previous
and current coordinates
Grid: -2147483648 x -2147483648 x -2147483648 cells
Fatal error: ci = -1 should be in 0 .. -1 [FILE nsgrid.c, LINE 211]

What should I do?

Thanks a lot!


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