On Wed, 2014-05-14 at 17:49 +0300, MURAT OZTURK wrote:
> I will be running on a single node with 20 cpus and 1 gpu installed.
>
> Do I have to use pmemd.cuda.MPI for this, or is pmemd.cuda enough..?
>
> How do I specify the number of cpus used with pmemd.cuda? I can't seem to
> find this information in the manual.
Just pmemd.cuda. The thing about pmemd.cuda is that it runs the
_entire_ calculation on the GPU, so adding CPUs buys you nothing.
The way it is designed, each CPU thread will launch a GPU thread as well
(so you are stuck using 1 CPU for each GPU).
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed May 14 2014 - 08:30:04 PDT
