Re: [AMBER] How to resume production phase simulation from power failure?

From: bin wang <wang_p_z.yahoo.com.cn>
Date: Tue, 29 May 2012 21:40:22 +0800 (CST)

Got it.  Thank you very much.





________________________________
 From: case <case.biomaps.rutgers.edu>
To: bin wang <wang_p_z.yahoo.com.cn>; AMBER Mailing List <amber.ambermd.org>
Sent: Monday, May 28, 2012 4:49 PM
Subject: Re: [AMBER] How to resume production phase simulation from power failure?
 
On Mon, May 28, 2012, bin wang wrote:

> I have to restart my production phase simulation from power failure.  I used this script:
>  &cntrl
>   imin=0,irest=1,ntx=5,
>   nstlim=250000,dt=0.002,
>   ntc=2,ntf=2,
>   cut=8.0, ntb=2, ntp=1, taup=2.0,
>   ntpr=100, ntwx=1000,
>   ntt=3, ig=-1, gamma_ln=2.0,
>   temp0=300.0,
>  /
>  &wt type='NSTEP0', istep1=122000 /
>  &wt type='END' /

The NSTEP0 only relates to constraints.  There is really no alternative to
continuing a simulation after a power failure, except to start from the last
good restart file.

Steps to minimize your exposure include keeping nstlim relative small (For
myself, I generally don't allow any single run to take more than 1 or 2 days);
and using the "ntwr" flag to write intermediate restart files.

...regards....dac
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Received on Tue May 29 2012 - 07:00:03 PDT
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