On Tue, Nov 11, 2014, ZHAO Ruisheng wrote:
> Thanks very much for your reply. I have peformed the heating process
> according your suggestions (ntpr=1), and the heating process proceeds a
> few steps beforing stoping. I noticed that the system bursted from the
> obtained restrart file. Dose this mean that the minimization prior to MD
> was too short and I need to perform a longer minimization? This is the
> output file,
There is likely something different about the system you minimized
and the one you are doing MD on. Make sure the the potential energy at the
beginning of the MD run (-15181) matches that at the end of the minimization.
It might be that all you need is more minimization, but your symptoms are
those of a more fundamental problem, but we don't have enough information
to say that that problem is.
You didn't say if you ran the job in serial mode or not. Be sure to do that
if you have not already done so.
....regards...dac
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Received on Tue Nov 11 2014 - 04:00:05 PST
