> I referred to the manual, and there seems to be no detail information about
> how to continue from a crashed run. For example, I want to do 10ns MD
> simulation, but the walltime limit forced my job to stop at 2.5ns.
>
> I understand that I should use the restrt file from the point 2.5ns, but
> should I rewrite the .mdin file to decrease the total simulation time to
> 7.5ns? Or I can just use the original .mdin file?
The restrt is written with some frequency, and is not written
automatically if a job is stopped. I believe the simulation
time is written at the beginning of the restrt file.
You would want to adjust your step limit in the mdin to a value
that could be run within the time allowed by your batch environment.
Bill
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Received on Wed Aug 17 2011 - 13:30:02 PDT
