<font size="2"><font face="arial,helvetica,sans-serif">Hi Justin,<br><br>Thank you for your quick answer.<br>All the files are in the working directory but have different names, e.g., the .trr is not traj.trr but 7fboh3.trr, and so on.<br>
I've backed up the working directory, run gromacs with all output file names written in command line and now everything is working fine:<br><br></font></font><blockquote style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;" class="gmail_quote">
1000000 steps, 1000.0 ps (continuing from step 878000, 878.0 ps).<br></blockquote><div> </div>Well, i'll have to wait to see if the final results are ok.<br><br>Luís<br><br><br><br><div class="gmail_quote">On 8 August 2011 21:47, Justin A. Lemkul <span dir="ltr"><<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div class="im"><br>
<br>
Luís Pereira wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
Hi all,<br>
<br>
I'm trying to restart a simulation from a power source failure, but mdrun complains about a missing .trr file:<br>
<br>
Program mdrun, VERSION 4.0.7<br>
Source code file: ../../../../src/gmxlib/gmxfio.<u></u>c, line: 737<br>
<br>
Can not open file:<br>
traj.trr<br>
<br>
<br>
The manual says that there is no need to supply more information than:<br>
<br>
mdrun -s topol.tpr -cpi state.cpt -append<br>
<br>
<br>
Do I have to write all the output files in the above command line? Or there was something wrong when gromacs wrote the checkpoint file?<br>
<br>
</blockquote>
<br></div>
If you're appending, then all the expected files must be present in the working directory, unmodified. It appears that this is not the case, as traj.trr is missing. You can always use -noappend and concatenate any relevant output later.<br>
<br>
-Justin<br>
<br>
-- <br>
==============================<u></u>==========<br>
<br>
Justin A. Lemkul<br>
Ph.D. Candidate<br>
ICTAS Doctoral Scholar<br>
MILES-IGERT Trainee<br>
Department of Biochemistry<br>
Virginia Tech<br>
Blacksburg, VA<br>
jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> | <a href="tel:%28540%29%20231-9080" value="+15402319080" target="_blank">(540) 231-9080</a><br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.<u></u>vt.edu/Pages/Personal/justin</a><br>
<br>
==============================<u></u>==========<br><font color="#888888">
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