[gmx-users] parallel mdrun

[Justin A. Lemkul]

Jarol E. Molina wrote:
> Hi all
> 
> I have a single machine with multilpe processors. I want run mdrun with 
> 8 processors and I use the options
> 
> % mdrun – np 8 -s toppl.tpr -v -N 8
> 
> I see in the system monitor that just one procesor is running, if I use
> 
> %mdrun_mpi -np 8 -s topol.tpr -v -N 8
> 
> I see the same in the system monitor
> 

An MPI process must be started from mpirun.  Be sure that you have actually 
compiled an MPI version of mdrun (since launching mdrun_mpi as you have in the 
second command shouldn't have run at all).  Then launch the program with 
something like:

mpirun -np 8 mdrun_mpi (etc)

-Justin

> 
> 
>  Any suggestion would be of great help
> 
> -- 
>               Jarol E Molina, I.Q., M.S.
> Estudiante Doctorado en Ingeniería - Sistemas Energéticos
> Universidad Nacional de Colombia - Sede Medellín
> jemolina at unal.edu.co <mailto:jemolina at unal.edu.co>
> jemolina at unalmed.edu.co <mailto:jemolina at unalmed.edu.co>
> 
> 
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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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