Re: [AMBER] Restart file for pmemd not showing all information

From: filip fratev <filipfratev.yahoo.com>
Date: Tue, 14 Feb 2012 19:15:16 -0800 (PST)

You are right. This
is only for "emergency" situation, thus no problem.
Thank you again!
 
All the best,
Filip


________________________________
 From: case <case.biomaps.rutgers.edu>
To: filip fratev <filipfratev.yahoo.com>; AMBER Mailing List <amber.ambermd.org>
Sent: Wednesday, February 15, 2012 4:52 AM
Subject: Re: [AMBER] Restart file for pmemd not showing all information
 
On Tue, Feb 14, 2012, filip fratev wrote:

> It works for me and if I set in my input file ntwr to -10
> 000 than I got "full" restart files on each 10 000 steps. However, it
> continuously saves restart files on each 10 000 steps, i.e. MyRes.rst_10000,
> MyRes.rst_20000 and so on. The only problem is that I will obtain 1000 restart
> files for a 100ns simulation if I set ntwr=-50 000.

How often do you need such restarts?  I thought this was only for an
"emergency" (rare?) situation where the job crashes before finishing.  If you
save the restart file every 12 hours or so, you won't loose more than 12 hours
of computation, etc.  I guess it's a tradeoff between (temporary) disk space,
and potential loss of time.

....dac


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Received on Tue Feb 14 2012 - 19:30:02 PST
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