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

[Justin A. Lemkul]

Chih-Ying Lin wrote:
> 
> 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
> 

There is a simple answer: try it.

-Justin

> 
> 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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-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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