[gmx-users] Rerun error - the file has been replaced or its content has been changed
s.neumann08 at gmail.com
Mon Apr 9 21:07:13 CEST 2012
Well, I did not change anything. I use Gromacs 4.5.4. Other windows work
fine, just 2 out of 30 failed like this. Shall I rerun it from the begining
On Mon, Apr 9, 2012 at 8:04 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:
> 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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