[gmx-users] Why did it start from the very beginning???

[liu xin]

Hi Mark
I checked my mdp file, the flags for nstvout and nstfout are all zero, this
must be the problem.
Thank you for your suggestions!

Yours
Xin

On 4/18/07, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
>
> liu xin wrote:
> > Hi GMX users
> >
> > My 2ns simulation crashed accidentally, gmxcheck said my previous
> > simulation was stopped at 1400 ps, then I used the tpbconv to generate a
> > new tpr to restart it from the previous ending point:
> > "tpbconv -f -e -s -o new.tpr"
> > but I found the output message of tpbconv said:
> > "1000000 steps (2000 ps) remaining from first run.
> > Writing statusfile with starting step          0 and length    1000000
> > steps...
> >                                  time      0.000 and length   2000.000ps"
> > and if I use the new.tpr, the simulation will run another 2ns! I doubt
> > that this new.tpr will restart my simulation from the beginning. Then I
> > tried -time 1300, -time 1000, -until 2000, the output message was the
> same.
> > Did I use the tpbconv in a wrong way?
>
> You need a trajectory frame with both positions and velocities... (and
> an energy frame from its file if you want an exact continuation of
> pressure-coupling or N-H T-coupling) I guess that only your first frame
> satisfies this. Consult the n???out flags in your original mdp file for
> the frequency with which you are writing velocities.
>
> Mark
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