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

Chih-Ying Lin chihying2008 at gmail.com
Tue Aug 18 21:32:31 CEST 2009

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

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

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.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090818/ddfc0a37/attachment.html>

More information about the gromacs.org_gmx-users mailing list