[gmx-users] using MPI

[cuong nguyen]

Thanks Erik,
In case I run my simulations on 4 nodes, please let me know what do I have
to add to the command to start "MPI"? I have used the commands:
*grompp -f NVT_50ns.mdp -o NVT_50ns.tpr -c NVT_20ns.g96 -p topol.top
mdrun -s NVT_50ns -o NVT_50ns -c NVT_50ns -x NVT_50ns -e NVT_50ns -g
NVT_50ns -v*
however, the speed was still the same.
Best regards,

Cuong

2012/3/15 Erik Marklund <erikm at xray.bmc.uu.se>

> If you are to run on a single node, then there's no need for mpi nowadays.
> mdrun uses all cores it can find anyway. If you need to split your
> calculation over many machines, however, you will need mpi.
>
> Best,
>
> Erik
>
> 15 mar 2012 kl. 04.50 skrev cuong nguyen:
>
> Dear Gromacs users,
>
> I prepare to run my simulations on the supercomputer on single node with
> 64 CPUs. Although I have seen on Gromacs Mannual suggesting to use MPI to
> parellel, I still haven't understood how to use this application and which
> commands I have to use. Please help me to deal with this?
>
> Many thanks and regards,
>
> Cuong
>
>
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> -----------------------------------------------
> Erik Marklund, PhD
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596,    75124 Uppsala, Sweden
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> erikm at xray.bmc.uu.se
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-- 
Nguyen Van Cuong
PhD student - Curtin University of Technology
Mobile: (+61) 452213981
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