[gmx-users] Reg: GPU use

[Szilárd Páll]

Dear Bidhan Chandra Garain,

Please share the log files of your benchmarks, that will help us better
identify if there is an issue and what the issue is.

Thanks,
--
Szilárd


On Mon, Oct 28, 2019 at 8:51 AM Bidhan Chandra Garain <bidhan at jncasr.ac.in>
wrote:

> Respected Sir,
> In my lab we have recently installed a GPU Tesla V-100-PCIE, and installed
> gromacs-2018.4. I tried to check its performance. I ran a job 128 dmpc
> lipid simulation with 23453 atom in my lab cpu with 4 processor with 2
> threading in each processor. There it's performance is ~8 ns/day. But when
> the same job I tried to run in gpu using the following command gmx_mpi
> mdrun -v -deffnm npt -nb gpu, not only it is taking 40 cpu processors but
> also it is very slow. Performnce is ~1 ns/day. Can you please suggest me
> why is it taking the 40 cpu processors and how to get the maximum
> performance?
>
> Thanking you in advance.
>
> Sincerely,
> Bidhan Chandra Garain
> Ph.D. Student, JNCASR
> Bangalore, India
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