[gmx-users] about the run program in gromacs 4.0.3

[Berk Hess]

Hi,

That is not exactly correct.
In 4.0 you only need to supply -np to mpirun for running mdrun.
Already in 3.3 there was no -np option in mdrun,
but in 3.3 and 4.0 mdrun does not complain about non-existent options.

Berk

> From: x.periole at rug.nl
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] about the run program in gromacs 4.0.3
> Date: Mon, 26 Jan 2009 10:54:01 +0100
> 
> in the gmx-4.X versions you do not need to specify the number of CPU t
> grompp but only to mdrun ...
> On Jan 26, 2009, at 10:29 AM, anirban polley wrote:
> 
> > Hi,
> >   I have run earlier in gromacs3.3.x version in parallel processor
> > but now I have installed gromacs4.0.3. But when I want to run program
> > in the gromacs4.0.3, it says that
> > ...............................................
> > Invalid command line argument:
> > -np
> > ...............................................
> > I am surprise by seeing it because I have run the same in older
> > version by writing
> > /home/anirban/gromacs/grompp  -np 8 -f grompp.mdp -p topol.top -c
> > pr.gro -o pr.tpr
> >
> > Can you tell me what the wrong in the new version is? Why does the new
> > version of gromacs could not connect nodes and says that -np does not
> > valid.
> > Regards,
> > Anirban
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