[gmx-users] Rerun error - the file has been replaced or its content has been changed

Mark Abraham Mark.Abraham at anu.edu.au
Mon Apr 9 21:04:27 CEST 2012

On 10/04/2012 4:50 AM, Steven Neumann wrote:
> Dear Gmx Users,
> I am running umbrella sampling on the cluster. The wall time is 72 
> hours so I have to rerun my simulation every time. After first 72 
> hours I rerun my simulation:
> pbsexec mpiexec mdrun -s umbrella0.tpr -cpi umbrella0.cpt -append 
> -deffnm umbrella0 -pf pullf-umbrella0.xvg -px pullx-umbrella0.xvg
> where tpr file is the one used in the initial MD run. Then I got:
> Fatal error:
> Can't read 640794 bytes of 'pullx-umbrella0.xvg' to compute checksum. 
> The file has been replaced or its contents has been modified.
> Do you have any clue?

It means what it says. The files cannot change between runs if you wish 
to use -append. It is possible your filesystem was transiently failing 
to serve the correct file.


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