[gmx-users] multiple simulations
David van der Spoel
spoel at xray.bmc.uu.se
Tue Nov 25 14:35:01 CET 2003
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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