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
