[gmx-users] Continuing job in another machine
mark.abraham at anu.edu.au
Wed May 11 12:57:55 CEST 2011
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.
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