[gmx-users] segmentation fault, very high KE but no high velocity
gmx3 at hotmail.com
Thu Jul 20 09:20:06 CEST 2006
>From: Dongsheng Zhang <dong at pampas.chem.purdue.edu>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>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.
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