[gmx-users] Number of processors in parallel running

[Peggy Yao]

Thank you, Justin.

I am using GMX 4.0.2. Do I need to have the -np option in all grompp and
mdrun commands? Thanks in advance!

Peggy

On Tue, Feb 17, 2009 at 3:02 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> Peggy Yao wrote:
>
>> Dear all,
>>
>> In order to run Gromacs on multiple processors, I should put the number of
>> processors in the commands. For example,
>>
>> grompp -np <nr> -o topol.tpr <other options>
>>
>>
> Only if you're using GMX < 4.0.
>
>
>> My question is: nr should be the number of processors, or the number of
>> cores? If I have a quad-core processor, should I put 4?
>>
>>
> Number of cores.  Try it and you will see.
>
> -Justin
>
>  Thanks,
>> Peggy
>>
>>
>>
>>
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>>
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>
> --
> ========================================
>
> Justin A. Lemkul
> Graduate Research Assistant
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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