Re: NAMD CUDA on dual Nvidia 295 GPUs

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Thu Jul 23 2009 - 08:04:42 CDT

On Thu, 2009-07-23 at 22:20 +1000, David Chalmers wrote:

david,

> Can I use all four GPUs?

yes.

> Should I be using one, four (or some other number) of cores?

you need at least one cpu core per GPU. NAMD can oversubscribe
GPUs and then you can hope to better utilize the individual GPUs
by running something else on a cpu core, while another task is
accessing the GPUs. the are some issues with this due to limitations
of the nvidia drivers.

> Which version of NAMD should I be using, multicore or the charmrun version?

i've been able to use the charmrun version. the multi-core version often
gave me segfaults (even without using GPUs).

> Is there some way that I can better understand how many GPUs NAMD is using?

there should be a message in the output telling you exactly
how the individual GPUs are enumerated and bound to tasks.

cheers,
   axel.

> Thanks for any advice,
>
> David
> ________________________________________________________________________
>
> David Chalmers
> Faculty of Pharmacy, Monash University
> 381 Royal Pde, Parkville, Vic 3053. Australia
> ________________________________________________________________________
>

-- 
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Axel Kohlmeyer   akohlmey_at_cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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