On Sun, Feb 12, 2012, leila karami wrote:
>
> I'm doing TI.
>
>
> After minimization, I run system heat up phase of a MD, the job stopped
> without any error
> information.
>
Did you look at the output file from the second group? There may be
information there.
Try a short run, nstlim=10, ntpr=1.
Try a standard run (with ifce=0).
You might post the command line arguments and groupfile that you used?
[Aside: generally, you want to equilibrate first at constant volume, then
later at constant pressure. But this probably isn't your problem.]
....dac
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Received on Sun Feb 12 2012 - 05:00:14 PST
