[gmx-users] minimization error

Rongliang Wu wurl04 at iccas.ac.cn
Mon Dec 26 04:36:43 CET 2005

Hello gmx-users,

	my minimization error is as follows:
   Low-Memory BFGS Minimizer:
   Tolerance (Fmax)   =  1.00000e+01
   Number of steps    =         2000
Using 10 BFGS correction steps.

   F-max             =  7.76108e+09 on atom 155
   F-Norm            =          NaN

Program mdrun, 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 .. 144 ]
Please report this to the mailing list (gmx-users at gromacs.org)
    this is the first time i came to this problem, do i have to enlarge my system to prevent molecules from being too close?!



Rongliang Wu
State Key Laboratory
of Polymer Physics and Chemistry
Center of Molecular Science
Institute of Chemistry
Chinese Academy of Sciences

          wurl04 at iccas.ac.cn

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