[gmx-users] About the gromacs 4.0 manual and parallel running

Andreas Kring akring at fys.ku.dk
Thu Nov 6 15:04:16 CET 2008

>    2. How to run a parallel simulation with Gromacs 4.0? Are there any 
> special tips for a optimized parallel run? I've tried a set of runnings 
> but found the accelerations are not good enough as I expected.

I do something like this (for 8 CPUs):

$ grompp -c system.gro -p topology.top -f something.mdp
$ mpirun -np 8 mdrun


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