[gmx-users] Intel and GNU compiler

[leafyoung81-group at yahoo.com]

--- David <spoel at xray.bmc.uu.se> wrote:

> 
> > > Topologies shall mean trajectory and end
> structure.
> > If I use Cut-off instead of PME for coulomb (no
> FFT), the trajectories
> > are the same.
> 
> It is actually more surprising that they are the
> same than that they
> would be different, since small numerical
> differences quickly diverge.

Sorry for misleading. Cut-off trajectories are the
same between different runs. They are different from
those "PME" runs.

I did another test that, by turning "optimize_fft"
off, PME trajectories are the same between different
runs. Are those code in gromacs "compiler specific"?

> 
> 
> -- 
> David.
>
________________________________________________________________________
> David van der Spoel, PhD, Assoc. Prof., Molecular
> Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala
> University.
> Husargatan 3, Box 596,          75124 Uppsala,
> Sweden
> phone:  46 18 471 4205          fax: 46 18 511 755
> spoel at xray.bmc.uu.se    spoel at gromacs.org  
> http://xray.bmc.uu.se/~spoel
>
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