<font face="tahoma,sans-serif">Thanks Mark!<br></font><br><div class="gmail_quote">On Tue, Jan 31, 2012 at 7:26 PM, Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000"><div class="im">
On 28/01/2012 7:09 AM, Alex Marshall wrote:
<blockquote type="cite"><font face="tahoma, sans-serif">Hi all,</font>
<div><font face="tahoma, sans-serif">I was trying to extend my
simulation but I used the wrong .tpr file when I called
mdrun_mpi. I didn't catch it in time and my checkpoint files
were overwritten. Now I've used GROMPP to extend the
simulation (as directed in <a href="http://www.gromacs.org/Documentation/How-tos/Extending_Simulations" target="_blank">http://www.gromacs.org/Documentation/How-tos/Extending_Simulations</a>)</font><span style="font-family:tahoma,sans-serif">, but when I use
mdrun_mpi -append with the extended .tpr file, new output
files are generated anyway. Is there a way around this, or
will I just have to use trjcat or something once the new run
has finished?</span><br>
</div>
</blockquote>
<br></div>
The .cpt files contain checksums of the files that were written with
them, which are checked when attempting to append later. If they
don't match, mdrun is conservative and writes new files. So you will
have to cut and paste later.<span class="HOEnZb"><font color="#888888"><br>
<br>
Mark<br>
<br>
</font></span></div>
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M.Sc. Candidate</div><div>Department of Applied Mathematics</div><div>The University of Western Ontario</div><br>