[gmx-users] Restarting simulation

[Justin Lemkul]

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

-- 
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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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