[gmx-users] Restarting simulation

James Starlight jmsstarlight at gmail.com
Fri Feb 8 06:31:42 CET 2013

Dear Gromacs Users!

I try to restart canceled (by cnttl+z) simulation using cpt file

 mdrun -v -deffnm md_b2ar_APO -cpi md_b2ar_APO_prev

after this I obtain error like

Checksum wrong for 'md_b2ar_APO.log'. The file has been replaced or
its contents have been modified. Cannot do appending because of this
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

My log file end with the common gromac's stats

Force evaluation time GPU/CPU: 9.129 ms/9.997 ms = 0.913
For optimal performance this ratio should be close to 1!

               Core t (s)   Wall t (s)        (%)
       Time:      128.610       36.400      353.3
                 (ns/day)    (hour/ns)
Performance:       10.354        2.318
Finished mdrun on node 0 Fri Feb  8 09:16:12 2013

How should I fix it?


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