[gmx-users] Syntax: mdrun -multi option

[David van der Spoel]

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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