Hi,
pmemd.cuda is not currently written to take advantage of multiple CPU
cores with a single GPU (i.e. OpenMP + CUDA). Instead, all of the
computationally intensive work is done on the GPU, while a single CPU
thread handles things like IO etc. If you want to use the remaining
CPU threads you could run an analysis job at the same time with e.g.
cpptraj.OMP.
-Dan
On Wed, Dec 21, 2016 at 8:38 AM, 吴萌 <wumeng.shanghaitech.edu.cn> wrote:
> Hi,
> When I used "pmemd.cuda" to response my work, I found that the work just run with one GPU and one CPU, but there are multiple CPUs available. I want to run under one GPU with multiple CPUs, because maybe it will run more efficient. I first tried "mpirun -np xx(CPU numbers) pmemd.cuda -...", the work failed, then I found "pmemd.cuda.MPI" in the manual, but it works with multiple GPUs. I originally consider that "pmemd.cuda" will automaticly call multiple CPUs, but the result is not. Maybe some solutions about this problem I have missed, this problem is still on at present.
> I am looking forward to receiving your reply. Thanks!
>
>
> Sincerely,
> Meng,Wu
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--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Wed Dec 21 2016 - 07:00:03 PST
