[gmx-users] mdrun -multi

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Mon Dec 1 13:53:01 CET 2003

Dear All,

I would like to run mdrun with the option -multi (multiple simulations in
paralell). Suppose that I have 4 nodes (8cpus), is it possible to run 8
simulations in parallel on these 8cpus?

I use

grompp_d -v -f xx.mdp -c xx.gro -p xx.top  -o xx.tpr -np 8

mpirun -np 8  mdrun_d -np 8 -multi -s xx.tpr -e xx.edr -o xx.trr -c

but all the jobs run on one nodes.

Thanks for any help.


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