Well, I did not change anything. I use Gromacs 4.5.4. Other windows work fine, just 2 out of 30 failed like this. Shall I rerun it from the begining then?<br><br><div class="gmail_quote">On Mon, Apr 9, 2012 at 8:04 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 class="HOEnZb"><div class="h5">On 10/04/2012 4:50 AM, Steven Neumann wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Gmx Users,<br>
<br>
I am running umbrella sampling on the cluster. The wall time is 72 hours so I have to rerun my simulation every time. After first 72 hours I rerun my simulation:<br>
<br>
pbsexec mpiexec mdrun -s umbrella0.tpr -cpi umbrella0.cpt -append -deffnm umbrella0 -pf pullf-umbrella0.xvg -px pullx-umbrella0.xvg<br>
<br>
where tpr file is the one used in the initial MD run. Then I got:<br>
<br>
Fatal error:<br>
Can't read 640794 bytes of 'pullx-umbrella0.xvg' to compute checksum. The file has been replaced or its contents has been modified.<br>
<br>
<br>
Do you have any clue?<br>
</blockquote>
<br></div></div>
It means what it says. The files cannot change between runs if you wish to use -append. It is possible your filesystem was transiently failing to serve the correct file.<span class="HOEnZb"><font color="#888888"><br>
<br>
Mark<br>
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</font></span></blockquote></div><br>