[gmx-users] How can I best setup the nodes number

Mark Abraham mark.abraham at anu.edu.au
Wed Oct 6 11:38:17 CEST 2010

----- Original Message -----
From: #ZHAO LINA# <ZHAO0139 at e.ntu.edu.sg>
Date: Wednesday, October 6, 2010 19:44
Subject: [gmx-users] How can I best setup the nodes number
To: "gmx-users at gromacs.org" <gmx-users at gromacs.org>

   P {margin-top:0;margin-bottom:0;} -----------------------------------------------------------

 > Hi,
>  Estimate for the relative computational load of the PME mesh part: 0.33
>  How do I set how many nodes I should use?
>  #PBS -l nodes=12:ppn=4
>  What if the PME mesh part has different values?
>  is it okay? Before I did those kind of very blindly, just based on the most nodes I can use to hopefully run quickly. 

There's some discussion in manual 3.17.5.


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