[gmx-users] To run in gromacs 4.0.3 in cluster

Mark Abraham Mark.Abraham at anu.edu.au
Mon Jan 26 12:17:49 CET 2009

anirban polley wrote:
> Dear Sir,
>            In the previous older version of gromacs(3.3.x) , there is
> always an option -np by which I can say about the number of processors
> that I required parallel computation. But in the gromacs4.0.3 version,
> I could not find that. Can you tell me how can I run in gromacs 4.0.3
> version?
> Previously, I used the command like following
> /home/anirban/gromacs/bin/grompp -np 32 -f grompp_md_nosehoover.mdp -p
> dppc-sm-chol-water-1-1-1.top -c
> dppc-sm-chol-water-1-1-1_NPT_berendsen_md.gro -o topol.tpr
> mpirun -np 32 /home/anirban/gromacs/bin/mdrun -v
> But now, what is the command to run in gromacs4.0.3 in parallel computation?

See http://wiki.gromacs.org/index.php/grompp


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