[gmx-users] minimization error in gromacs3.3
David van der Spoel
spoel at xray.bmc.uu.se
Fri Dec 16 17:53:06 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:
more details please. is this the same tpr or a new one? compare them
>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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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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