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

liu xin zgxjlx at gmail.com
Wed Apr 18 16:30:50 CEST 2007

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!


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
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20070418/16090d8d/attachment.html>

More information about the gromacs.org_gmx-users mailing list