[gmx-users] how to modify the md. log
lina
lina.lastname at gmail.com
Sat Sep 10 11:05:27 CEST 2011
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 load imb.: force 20.8% pme mesh/force 1.936
Step Time Lambda
31425000 62850.00000 0.00000
<...snip...>
DD step 31425999 load imb.: force 23.7% pme mesh/force 1.923
Step Time Lambda
31426000 62852.00000 0.00000
<...snip...>
Kinetic En. Total Energy Temperature [lina at hostname
You may notice that the [lina at 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 ?
are there some chance to resume?
Thanks ahead,
Best regards,
lina
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