[gmx-users] problems for GPU simulations

James Starlight jmsstarlight at gmail.com
Thu Feb 7 11:03:49 CET 2013

Hi Albert!

As I understood your correctly you have run simulations with your 2
GPU cards on Gromacs-beta but could not do it with final version
havent it?

Could you tell me how you installed both GPU in your work-station?
Have you used SLI ? ( I've heard that gromacs is not suported the
simulation in multi-GPU regime so I'll be very happy if it's not true

Also could you tell me about configuration of your workstation in more
detailes ? ( what cpu and mb you  use ? )


2013/2/7 Albert <mailmd2011 at gmail.com>:
> Hello:
>  I got a workstation with two GTX590 which have two core for each GPU. I can
> submit gromacs GPU jobs with command:
> mpirun  -np 4 mdrun .....
> with such running, I can get 26ns/day for Gromacs-4.6 beta version.
> However, I found that for Gromacs-4.6 final version (which is the latest
> one), it claimed that I only have two GPU, it asked me to adjust -np to 2.
> so I submit the jobs with command:
> mpirun -np 2 mdrun...
> for the same system with the same paramters (of course the tpr file must be
> regenerated). I found that I can get only half of the speed, something
> around 10 ns/day.
> So I am just wondering what's happening?
> thank you very much
> best
> Albert
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