[gmx-users] Continuing job in another machine

[Mark Abraham]

On 11/05/11, Kavyashree M  <hmkvsri at gmail.com> wrote:
> Dear users, 
>  
>     I was running an MD in a machine with  2 quad core processors
> using all 8 cores system cores, for some reasons I had to shift the
>  job to another machine with 2 quad cores processors, identical OS 
> 
> and gromacs version using 8 cores. After I started runnning using check point
> file it said -
> 
> " Build time mismatch,
>     current program: Thu Jan 20 12:00:01 IST 2011
>     checkpoint file: Thu Jan 20 11:57:38 IST 2011
> 
> 
>   Build user mismatch,
>     current program: kavya at alder
>     checkpoint file: kavya at yamuna
> 
> Gromacs binary or parallel settings not identical to previous run.
> 
> Continuation is exact, but is not guaranteed to be binary identical."
> 
> How does this effect the run and also it gave a warning saying 
> 

See http://www.gromacs.org/Documentation/Terminology/Reproducibility. Under normal circumstances there is nothing of concern.


> "WARNING: This run will generate roughly 2054591408127343104 Mb of data" !!
> 
> 
> 
> which generally used to be around 5GB!
> 
> What is wrong here? Kindly reply.
> 

Some kind of integer datatype is different on the two machines, and some kind of overflow is happening in the estimation. Don't worry about it.

Mark
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