[gmx-users] double processor run

[Erik Lindahl]

jozef hritz wrote:

>	Dear Erik,
>thanks for help
>
>>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.
>>
>
>I used command without mpirun, because such opportuniny is described in
>paper manual p. 114
>Also syntax for using mpirun described there doesn't work on my double
>processor computer. What works is:
>
>mpirun -np 2 mdrun_mpi -np 2 -s pokus.tpr -o pokus.trr -c pokus.gro -v -N 2 
>
>But probably also some 'nicer' syntax is possible.
>
>Maybe for benephit of other users page 114 in paper manual should be
>revised.
>
Yeah, maybe we'll try to add a comment about a wrapper executable 
somewhere, but it's kind of complicated since it's not needed 
everywhere, and on some platforms it's not called mpirun. The first 
thing you should do is make sure you can compile a very small test 
executable with MPI (this usually comes with the MPI package), just to 
make sure MPI works.

Cheers,

Erik