[gmx-users] how to increase the number of

[Pradeep Kota]

Hi Afonso,

An easier way would be to use the -time flag with grompp. it would basically
set the first time frame for the new tpr to what you give it. jus play
around with it and i'm sure you can get what you wanted. dont forget to
include the -np flag of course. :)

hope this helps.
Kota.

On 5/18/07, Yang Ye <leafyoung at yahoo.com> wrote:
>
> 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
> .edr.
> >
> > Thanks
> >
> > Afonso
> >
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