[gmx-users] About the "mdrun" err's information

Aurum Bai javacfish at yahoo.com.cn
Tue Jul 14 13:30:36 CEST 2009

Dear everyone,

When I input the command:"mdrun -v -deffnm em", some err happen and some
information is as below:

Program mdrun, VERSION 3.3.3
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 .. 1728 ]

What's wrong? How to solve it?




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