[gmx-users] grompp in GROMACS 4

[Matthew L. Danielson]

grompp in 4.0.7 doesn't use the -np flag anymore.  You don't need it.

In your example just do this:

grompp_mpi -v -f _ _ _

mdrun_mpi -v -f -deffnm -np


-Matt-

edmund lee wrote:
> Dear all,
>
> I am new in Gromacs 4.0.7 before this I was using the GROMACS 3.3.3.....
> I have some doubt in the grompp commands when i want to run in parallel
>
> In Gromacs 3, I just use:
>
> grompp_mpi -v -f _ _ _ -np 4
> then,
>
> mdrun_mpi -v -f -deffnm -np 4
>
> but in Gromacs 4, I cant use 4 nodes in grompp in order to prepare tpr file for 4 nodes to be used in mdrun_mpi....
> there is no option -np in grompp and grompp_mpi
>
> Is it there is change in the command?
>
> or is due to other problems?
>
> THANKS.....
>   
>
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-- 

Matthew L. Danielson

Graduate Student of Medicinal Chemistry & Molecular Pharmacology
College of Pharmacy, Nursing, and Health Sciences
Purdue University
MCMP RHPH 504c
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