[gmx-users] Syntax: mdrun -multi option

[Nathan Moore]

I assume all of the runs have different initial ranmdom seeds?

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
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