[gmx-users] Syntax: mdrun -multi option

[David van der Spoel]

On Thu, 2005-07-21 at 06:51 -0500, Nathan Moore wrote:
> I assume all of the runs have different initial ranmdom seeds?
You will have to supply 64 different tprs. If you give them the same tpr
it will give the same results.

> 
> Nathan
> 
> > On Wed, 2005-07-20 at 16:33 -0500, Nathan Moore wrote:
> >> I'm interested in the mdrun option "-multi".  I understand from the
> >> online
> >> documentation that this performs several simulations in parallel.  I'd
> >> like to know more about the mechanics of what this means.  Specifically,
> >> if I generate a tpr with
> >>    -np 4
> >> can I then run mdrun with the input tpr and options,
> >>    -multi -np 64
> >> thereby simulating 16 copies of the system, each copy split over 4
> >> processors?
> >>
> > No, just 64 single processor runs.
> >
> >> regards,
> >>
> >> NT Moore
> >> _______________________________________________
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> > --
> > 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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> >
> 
> _______________________________________________
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-- 
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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