Hi Mark<br>
I checked my mdp file, the flags for nstvout and nstfout are all zero, this must be the problem.<br>
Thank you for your suggestions!<br>
<br>
Yours<br>
Xin<br><br><div><span class="gmail_quote">On 4/18/07, <b class="gmail_sendername">Mark Abraham</b> <<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
liu xin wrote:<br>> Hi GMX users<br>><br>> My 2ns simulation crashed accidentally, gmxcheck said my previous<br>> simulation was stopped at 1400 ps, then I used the tpbconv to generate a<br>> new tpr to restart it from the previous ending point:
<br>> "tpbconv -f -e -s -o new.tpr"<br>> but I found the output message of tpbconv said:<br>> "1000000 steps (2000 ps) remaining from first run.<br>>
Writing statusfile with starting
step 0 and
length 1000000<br>> steps...<br>> time 0.000
and length 2000.000 ps"<br>> and if I use the new.tpr, the simulation will run another 2ns! I doubt<br>> that this new.tpr will restart my simulation from the beginning. Then I<br>> tried -time 1300, -time 1000, -until 2000, the output message was the same.
<br>> Did I use the tpbconv in a wrong way?<br><br>You need a trajectory frame with both positions and velocities... (and<br>an energy frame from its file if you want an exact continuation of<br>pressure-coupling or N-H T-coupling) I guess that only your first frame
<br>satisfies this. Consult the n???out flags in your original mdp file for<br>the frequency with which you are writing velocities.<br><br>Mark<br>_______________________________________________<br>gmx-users mailing list
<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a href="http://www.gromacs.org/mailman/listinfo/gmx-users">http://www.gromacs.org/mailman/listinfo/gmx-users</a><br>Please search the archive at <a href="http://www.gromacs.org/search">
http://www.gromacs.org/search</a> before posting!<br>Please don't post (un)subscribe requests to the list. Use the<br>www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org
</a>.<br>Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php">http://www.gromacs.org/mailing_lists/users.php</a><br></blockquote></div><br>