Aurum Bai wrote:
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?
See here:
http://oldwiki.gromacs.org/index.php/blowing_up
-Justin
Thanks
Aurum
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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