[gmx-users] Best step to run simulation over GPU?
rajiv at kaist.ac.kr
Mon Jul 27 04:53:23 CEST 2015
Thanks for the info.
Can i put the command as below if i wanna run 3 simulation which has 24 processor with 1 GPU
mdrun -deffnm first -multi 1
mdrun -deffnm second -multi 2
mdrun -deffnm third -multi 3
or i have to specify -multi 3 to all cases ? I am bit confused with this. thanks.
> On 24 Jul 2015, at 08:48, RJ <rajiv at kaist.ac.kr> wrote:
> Dear gmx,
> I have a single PC contains 24 threads with GTX 980Ti.
> I would like to know how do i run the 3 or 2 simulation in same time with above mentioned PC would have similar speed.
Simply try it out :)
It could be beneficial to use the -multi options of gmx mdrun
to start the multiple simulations. This way GROMACS would automatically
take care of proper process placement and pinning.
You could make a quick check with, e.g., mdrun -nsteps 5000 -resethway -multi ?
to get a performance estimate for 2 and for 3 simulations.
There is more information about this on page 7 of
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