[gmx-users] gmx mdrun with gpu

[Reza Esmaeeli]

Hello Maryam,
Have you compiled the gromacs 2019 with GPU?
What version of CUDA do you have?

- Reza

On Saturday, May 4, 2019, Maryam <maryam.kowsar at gmail.com> wrote:

> Dear all,
> I want to run a simulation in gromacs 2019 on a system with 1 gpu and 32
> threads. I write this command: gmx mdrun -s md.tpr -v -nb gpu but it seems
> it does not recognize gpus and it takes long for the simulation to reach
> its end (-ntmpi ntomp and nt seem not working either). In gromacs 2016 with
> 2 gpus, I use gmx_mpi -s md.tpr -v -gpu_id 1 -nb gpu -ntomp 16 -pin on
> -tunepme and it works fine, but the same command regardless of (gpu_id)
> does not work in gromacs 2019. What flags should I use to get the best
> performance of the simulation?
> Thank you.
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