[gmx-users] how to modify the md. log

lina lina.lastname at gmail.com
Sat Sep 10 11:05:27 CEST 2011


My job terminated due to the storage out of the quote given by

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


DD  step 31425999 load imb.: force 23.7%  pme mesh/force 1.923

           Step           Time         Lambda
       31426000    62852.00000        0.00000

    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,

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