From: Dongsheng Zhang <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[email protected]>
To: Discussion list for GROMACS users <[email protected]>
Subject: [gmx-users] segmentation fault, very high KE but no high velocity
Date: Wed, 19 Jul 2006 12:53:00 -0400
Hello, gmx users,
I got segmentation fault during a simulation. I outputted log, xtc, trr
file every step. From the log file, I can see that the KE is very high
in the last step, so I checked the velocities of particles in the last
step. Surprisingly there is no particle whose absolute value of the
velocity is over 100. My question is where the very high KE from if the
velocities are not high. Could someone give me a sugestion about it and
how to figure out why I have segmentation fault. Thank you in advance!
You have probably checked the velocities at t-dt/2,
but KE is the average of t-dt/2 and t+dt/2.
So you probably have particles coming to close
or so far that an interaction tables in indexed out of range.
Berk.
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