On 11/05/11, Kavyashree M <[email protected]> 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@alder > checkpoint file: kavya@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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