Re: [AMBER] crash due to ewald

From: <steinbrt.rci.rutgers.edu>
Date: Fri, 21 Oct 2011 08:33:37 -0400 (EDT)

Hi,

> I try to restart my simulation - I have been able to continue the
> simulation by restarting every 20 ns but after 80 ns I get a restart
> file which gives me the following error when I try to run it again

do your restart files contain ******* entries? In long simulations, this
can happen if center of mass motion is not removed. The simulation still
finishes normally and a rst file gets written, since internally, the
coordinates are floats, but the fixed width format in the rst cant contain
the numbers anymore.

If that is the case, image your last good rst file and continue from there...

Thomas

Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854

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Received on Fri Oct 21 2011 - 06:00:02 PDT
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