problem in restarting

From: ipsita basu (
Date: Thu Apr 14 2011 - 02:11:24 CDT

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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