[gmx-users] GTX 1070 Performance

[Szilárd Páll]

On Sat, Nov 19, 2016 at 11:39 AM, Nikhil Maroli <scinikhil at gmail.com> wrote:
> Dear all,
> We have 3x GTX 1070 and 2x 12 core Xeon processor.
>
> My simulation system consists of 540 amino acids +ligand in water.Total
> number of atoms excluding water is ~8000.Charmm36 ff and time step of 100ps.
>
> i tested small time simulation in 2 GPU card with the following command
>
> gmx mdrun -v -ntmpi 2 -ntomp 24 -deffnm md_0_1 -gpu_id 03
>
>
> I got 50ns/day ,but as per the benchmark results and few previous mails in
> mailing list with 2 x 1070 cards i must get ~100ns/day.

Must? Do you mean that with the same hardware and inputs someone else
got 100 ns/day?

Also, it looks like mdrun can't load-balance your system; you could
try a 2D decomposition with >4 ranks.

--
Szilárd

>
> Gromacs installed with GPU=on flag ,Do i need to install with MPI+GPU on
> flag to achieve better performance ? or any other advice to get better
> performance with 2 and 3 GPU Cards.
>
>
> I have attached the log file.
>
> https://drive.google.com/file/d/0BxaQk_pcR9viSE1xWUM1Z1EtZkU/view?usp=sharing
>
>
> --
> Regards,
> Nikhil Maroli
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