Re: [AMBER] pmemd.cuda incomplete output file

From: David A Case <>
Date: Fri, 16 Dec 2016 09:01:50 -0500

On Thu, Dec 15, 2016, Andreas Tosstorff wrote:
> I have been running some MD simulations and I just realized that the
> equilibration runs are not being completed. Instead they appear to b
> just canceled without any warning or error.

In addition to makeing sure you are not missing some errors (e.g. by
redirecting stderr to a file), you can debug by setting ntpr to a small value,
so that you can more information about what is happening at the time the
program stops.

I'm gathering from you emails, although I'm not sure that you have explicitly
said this, that this behavior is fully reproducible: the pmemd.cuda run
stops in exactly the same place every time.


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Received on Fri Dec 16 2016 - 06:30:03 PST
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