[gmx-users] multiple simulations

[David van der Spoel]

On Tue, 2003-11-25 at 14:25, Nguyen Hoang Phuong wrote:
> Dear All,
> 
> what is the meaning of the option -multi in mdrun program?
> 
> I thought that with this option, multiple simluations will run in
> parallel. However, I get only one simulation is run. I did as the following
> 
> grompp -f md1.mdp  -c md1.gro -p x.top -o md1.tpr -np 1
> grompp -f md2.mdp  -c md2.gro -p x.top -o md2.tpr -np 1
> 
> mdrun -multi -np 2 -s md1.tpr md2.tpr
> 
> but only the simulation with md1.tpr is run.
> 
> What the problem is?
you still need to run with mpirun

> 
> Phuong
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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