Re: problem in restarting

From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Fri Apr 15 2011 - 08:06:56 CDT

Be sure that the .coor, .vel, and .xsc files you are trying to restart
from are actually specified by the bincoordinates, binvelocities, and
extendedSystem options in the config file and that the log file reports
that they are actually being read in. If the first energy on restart
doesn't match the energy from the step at which the files were written
then you've probably messed this up.

That's the best we can do without log files to look at. Post them on a
webserver somewhere, email a URL, and you might get a useful answer.

-Jim

On Thu, 14 Apr 2011, ipsita basu wrote:

> Hi all,
> Sorry to bother you again.
> But I've a system containing more than 1 lakh atoms including lipids
> and protein, this is minimized for 500,000 steps. If I continue the
> job from minimization to heating and then equilibration, the job is
> running without any problem, but if the job is aborted or have to kill
> for any reason and want to restart it again from equilibration or
> heating, then the job is aborted giving the error : atom moving too
> fast, simulation become unstable. But if I again rstart from
> minimization ( even only for 1000 steps) this is running. This is
> really a problem. Can you please help in finding the reason behind
> this? Any kind of help will be appreciated.
> Thanking you,
> Ipsita Basu
>
>
> --
> Ipsita Basu
> Research Fellow
> c/o : Dr. Chaitali Mukhopadhyay
> Rajabazar Science College
> 92 APC Road
> Kolkata - 700009
>

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