[gmx-users] Invalid command line argument: -np

[Chih-Ying Lin]

Hi
The Gromacs version 4.0, there is no need of the flag -np for grompp

So,
Are the two following commands correct?
grompp_mpi -v -f md.mdp -c 6LYZ-MD5000.gro -p 6LYZ.top -o 6LYZ-MD5500.tpr
mpiexec -np 16 mdrun_mpi -deffnm 6LYZ-MD5500


Thank you
Lin



Chih-Ying Lin wrote:
> Hi
> Since the -np flag is no longer necessary with grompp for the version 4.0,
> how to tell Gromacs the number of the nodes being compiled together ?

It determines the maximum number available from your MPI environment and
uses that. So your MPI configuration and/or your mpirun command's
arguments determine it.

Mark
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