<br><br><div class="gmail_quote">On Sat, Sep 10, 2011 at 8:45 PM, 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:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<br>
<br>
lina wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Hi,<br>
<br>
My job terminated due to the storage out of the quote given by administrator,<br>
<br>
here the md.log is unusual, so when I resume the job, the results won't append on it. but still running...<br>
<br>
Here is the tail of md.log,<br>
<br></div>
DD step <a href="tel:31424999" value="+6531424999" target="_blank">31424999</a> <tel:<a href="tel:31424999" value="+6531424999" target="_blank">31424999</a>> load imb.: force 20.8% pme mesh/force 1.936<br>
<br>
Step Time Lambda<br>
<a href="tel:31425000" value="+6531425000" target="_blank">31425000</a> <tel:<a href="tel:31425000" value="+6531425000" target="_blank">31425000</a>> 62850.00000 0.00000<br>
<br>
<...snip...><br>
<br>
DD step <a href="tel:31425999" value="+6531425999" target="_blank">31425999</a> <tel:<a href="tel:31425999" value="+6531425999" target="_blank">31425999</a>> load imb.: force 23.7% pme mesh/force 1.923<br>
<br>
Step Time Lambda<br>
<a href="tel:31426000" value="+6531426000" target="_blank">31426000</a> <tel:<a href="tel:31426000" value="+6531426000" target="_blank">31426000</a>> 62852.00000 0.00000<div class="im"><br>
<br>
<...snip...><br>
Kinetic En. Total Energy Temperature [lina@hostname<br>
<br>
<br>
You may notice that the [lina@hostname] did not start in a new line.<br>
<br>
there is md_step31441735.cpt<br>
and md_prev.cpt<br>
<br>
what is the final step stored in the md_prev.cpt? How do I check ?<br>
<br>
</div></blockquote>
<br>
It should be the step -cpt minutes before the later checkpoint was written. Use gmxcheck to verify its contents.<div class="im"><br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
are there some chance to resume?<br>
<br>
</blockquote>
<br></div>
Make sure the existing job has been killed (which sounds like it may or may not be the case) and simply restart from the appropriate checkpoint.<br>
<br>
<a href="http://www.gromacs.org/Documentation/How-tos/Doing_Restarts" target="_blank">http://www.gromacs.org/<u></u>Documentation/How-tos/Doing_<u></u>Restarts</a><br>
<br>
-Justin<br></blockquote><div><br>Thanks. <br> </div><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<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> | (540) 231-9080<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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</font></blockquote></div><br><br clear="all"><br>-- <br>Best Regards,<br><br>lina<br><br><br>