[gmx-users] using MPI

Erik Marklund erikm at xray.bmc.uu.se
Thu Mar 15 13:20:06 CET 2012

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.



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
phone:    +46 18 471 6688        fax: +46 18 511 755
erikm at xray.bmc.uu.se

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