[gmx-users] Restarting simulation
jalemkul at vt.edu
Fri Feb 8 17:28:42 CET 2013
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
> 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 A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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