[gmx-users] restarting mdrun

Mark Abraham Mark.Abraham at anu.edu.au
Tue Feb 16 18:57:13 CET 2010


On 17/02/10 04:43, Chandan Choudhury wrote:
> Thanks Justin !!
> But my state_prev.cpt file shows
> $gmxcheck -f state_prev.cpt
>
> Checking file state_prev.cpt
>
> # Atoms  186864
> Last frame         -1 time 9346.700
>
>
> Item        #frames Timestep (ps)
> Step             1
> Time             1
> Lambda           1
> Coords           1
> Velocities       1
> Forces           0
> Box              1
>
> Here also the time is greater than the .trr file.
>
> Cant understand how to overcome it.

Your checkpoint interval need not match your .trr-writing interval - see 
your .mdp file.

Mark



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