[gmx-users] Re: mdrun_mpi command [Xavier pls]

[David]

On Fri, 2004-06-18 at 20:46, Yinghong wrote:
> Dear XAvier:
> 
> As you said, I should use the command:
> 
> mpirun -np 16 mdrun_mpi -np 16 -v -s em -e em -o em -c after_em
> 
you don't need the -np 16 to mdrun.
mpirun flags depend on which mpi version

> Is it exact? Because it is my first time to use Gromacs with MPI
> version.
> 
> Thanks a lot!
> 
>  
> 
> Regards
> 
> Yinghong:
> 
> > Dear all:
> >
> > I need to execute Gromacs with MPI version, for example, in common
> PC
> > with 1 CPU, we use the following command to make MD running.
> >
> > mdrun -v -s em -e em -o em -c after_em.
> >
> > What is the corresponding command with "mdrun_mpi"? assuming I use
> 16
> > parallel CPUs.
> >
> mpirun -np 16 mdrun_mpi
> 
> > Another question: can I use "mdrun -np 16 -v -s em...." to replace
> > "mdrun_mpi", are both the same?
> >
> You just ahve to compile gromacs with the option mpi on (--enable-mpi)
> 
>  
> 
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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