[gmx-users] -np switch

[Justin A. Lemkul]

Payman Pirzadeh wrote:
> Hello,
> 
> When we use ‘mdrun’ or ‘grompp’ with the switch ‘-np’ we specify the 
> number of nodes according to the manual. Does it mean if the nodes have 
> 2 processors, then the simulation will be run on 4 CPUs or in –np we 
> should specify 4 instead of 2?
> 

As of version 4.0, grompp no longer requires -np, and as a matter of fact, 
neither does mdrun (the -np comes into play when you invoke mpirun).

Anyway, -np = number of processors, so if you have two dual-core processors, you 
want -np 4 (for mpirun).

-Justin

>  
> 
> Payman
> 
>  
> 
>  
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>  
> 
> 
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-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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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