From: Blake Charlebois (bdc_at_mie.utoronto.ca)
Date: Sat Jul 23 2005 - 09:25:48 CDT
Hi Xiaojing,
The restart files are from 500 timesteps before the end of the run
(the restartfreq line controls this). If the simulation goes to
completion, you should use x.coor and x.vel, and you can delete
x.restart.coor and x.restart.vel. If the simulation does not go to
completion, there will be no x.coor and x.vel, and you will have to use
the restart files (or redo the simulation). By the way, you should also be
reading xsc files to obtain unit cell information from the last written
timestep.
Blake
On Sat, 23 Jul 2005, xiaojing gong wrote:
> Dear all,
> When I use minimization ,and the following are some commands in the minimization config file:
> outputname min_nacl
> outputEnergies 10
> restartfreq 500
> DCDfreq 500
> binaryoutput yes
> binaryrestart yes
> outputTiming 100
> wrapAll on
> wrapNearest on
> then there will be some output files:
> min_nacl.restart.coor
> min_nacl.restart.vel
> min_nacl.vel
> min_nacl.coor
> and I am puzzled which one should use in the md config file command
> Bincoordinates
> Binvelocities
> is the min_nacl.restart.coor and min_nacl.restart.vel or min_nacl.vel and min_nacl.coor, I don't know the difference between the min_nacl.vel and min_nacl.restart.vel.
> Gong Xiaojing
>
>
>
>
> ---------------------------------
> DO YOU YAHOO!?
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