[gmx-users] minimization error in gromacs3.3

jjvc jair at iq.ufrj.br
Fri Dec 16 15:28:28 CET 2005

I did an upgrade of gromacs (3.2.1 --> 3.3)
I run a test in my system in which I performe an energy minimization.
I used the same files but an error occur:

Program mdrun_d, VERSION 3.3
Source code file: nsgrid.c, line: 226

Range checking error:
Explanation: During neighborsearching, we assign each particle to a grid
based on its coordinates. If your system contains collisions or parameter
errors that give particles very high velocities you might end up with some
coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot
put these on a grid, so this is usually where we detect those errors.
Make sure your system is properly energy-minimized and that the potential
energy seems reasonable before trying again.

Variable ci has value -2147483648. It should have been within [ 0 .. 1120 ]
Please report this to the mailing list (gmx-users at gromacs.org)

Can you help me?


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