lina wrote:
Hi,
My job terminated due to the storage out of the quote given by
administrator,
here the md.log is unusual, so when I resume the job, the results won't
append on it. but still running...
Here is the tail of md.log,
DD step 31424999 <tel:31424999> load imb.: force 20.8% pme
mesh/force 1.936
Step Time Lambda
31425000 <tel:31425000> 62850.00000 0.00000
<...snip...>
DD step 31425999 <tel:31425999> load imb.: force 23.7% pme mesh/force
1.923
Step Time Lambda
31426000 <tel:31426000> 62852.00000 0.00000
<...snip...>
Kinetic En. Total Energy Temperature [lina@hostname
You may notice that the [lina@hostname] did not start in a new line.
there is md_step31441735.cpt
and md_prev.cpt
what is the final step stored in the md_prev.cpt? How do I check ?
It should be the step -cpt minutes before the later checkpoint was written. Use
gmxcheck to verify its contents.
are there some chance to resume?
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.
http://www.gromacs.org/Documentation/How-tos/Doing_Restarts
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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