[gmx-users] double processor run

[Erik Lindahl]

On Tue, 2002-03-05 at 10:15, jozef hritz wrote:
> I try to run gromacs on double processor maschine. So I made:
> grompp -f full.mdp -c PKCfull.gro -p PKC.top -o pokus.tpr -np 2
> 
> but after:
> mdrun_mpi -np 2 -s pokus.tpr -o pokus.trr -c pokus.gro -v -N 2
> 
> I got:
> Fatal error: run input file pokus.tpr was made for 2 nodes,
>              while mdrun_mpi expected it to be for 1 nodes
> 
> I don't understand why mdrun_mpi espect 1 node, when I used -np 2
> 

Hi,

First, you probably need some kind of 'mpirun' command (and perhaps a
'lamboot' first), but this depends on your MPI implementation.

When you use 'mpirun' you might have to specify -np 2 (or -n 2) both for
mpirun and mdrun_mpi, since mpirun might scan the entire command line
and capture the first '-np' option.

Cheers,

Erik