[gmx-users] multiple simulations

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Tue Nov 25 14:27:00 CET 2003

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?


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