[gmx-users] initiating a parallel run

David van der Spoel spoel at xray.bmc.uu.se
Tue Apr 9 16:19:14 CEST 2002

On Tue, 9 Apr 2002, Y. U. Sasidhar wrote:

>Our computer centre has setup a 16 node linux cluster and a 16 processor
>compaq machine.
>In such a parallel environment how do you initiate parallel version of
>mdrun ?
>We use grompp with -shuffle option and remaining procedure is same as on
>a serial version ?
>Similarly for installation -enable mpi is the only difference ?

you need to start with mpirun
mpirun -c 16 mdrun etc.

> Sasidhar
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>gmx-users at gromacs.org
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Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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