On 2/8/13 12:31 AM, James Starlight wrote:
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
condition.
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?


In theory, that shouldn't happen, otherwise just use -noappend and concatenate relevant output later.

-Justin

--
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
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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