[gmx-users] how to increase the number of

Yang Ye leafyoung at yahoo.com
Fri May 18 02:27:01 CEST 2007

On 5/17/2007 8:14 PM, Afonso Duarte wrote:
> Dear All,
> I am using GROMACS 3.3.1 and i setup a simulation to run in 2 nodes of 
> a workstation. It is running OK however now i have two extra nodes 
> available to use in the same box and i would like to speed up the sim 
> by using them.
> Is there any way to increase the number of nodes under use ?
Check your MPICH/LAM implementation about how to boot up the extra nodes.
> I tried tpbconv to extend the sim and increase the np vaue but it did 
> not worked.
tpbconv cannot increase the nodes number. You have to opt for grompp, 
for which you can also obtain a exact continuation if you have .trr and 
> Thanks
> Afonso
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