[gmx-users] Range Checking error
dli at clarku.edu
Mon Aug 1 15:21:07 CEST 2005
This is a typical error in MD.
Maybe you should do more minization, use a smaller time step, reduce the
time constant for temp or pressure coupling, etc.
It is hard to answer without knowing your detailed system .
----- Original Message -----
From: <leafyoung81-group at yahoo.com>
To: <gmx-users at gromacs.org>
Sent: Monday, August 01, 2005 12:36 AM
Subject: [gmx-users] Range Checking error
Recently I met this error when doing MD simulation (no
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
Variable ci has value 2872. It should have been within
[ 0 .. 2744 ]
Please report this to the mailing list
(gmx-users at gromacs.org)
It will be tedious to show the system information
here. Is there some hint for such kind of error?
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